diff --git a/docs/user/phonon/flows/benchmark/benchmark.md b/docs/user/phonon/flows/benchmark/benchmark.md index f8bb9a6b1..2c8cde013 100644 --- a/docs/user/phonon/flows/benchmark/benchmark.md +++ b/docs/user/phonon/flows/benchmark/benchmark.md @@ -7,6 +7,7 @@ This tutorial will help you understand all the `autoplex` benchmark specificatio ## General settings For the benchmark, you do not have to worry about a lot of settings. The crucial part here is the number of benchmark structures you are interested in. +All benchmark harmonic phonon runs will always be generated with a displacement of 0.01 even though the fitting procedure can also include different displacements. ```python from mp_api.client import MPRester diff --git a/docs/user/phonon/flows/flows.md b/docs/user/phonon/flows/flows.md index b232ba36b..eea8ad672 100644 --- a/docs/user/phonon/flows/flows.md +++ b/docs/user/phonon/flows/flows.md @@ -12,7 +12,9 @@ This tutorial will demonstrate how to use `autoplex` with its default setup and The complete workflow of `autoplex` involves the data generation (including the execution of VASP calculations), -the fitting of the machine-learned interatomic potential (MLIP) and the benchmark to the DFT results. +the fitting of the machine-learned interatomic potential (MLIP) and the benchmark to the DFT results. + +We also have an iterative version of this workflow that reruns the complete workflow until a certain quality of the phonons is reached. It is described below. ### Before running the workflow @@ -89,7 +91,6 @@ Next, we are going to construct the workflow based on the rocksalt-type LiCl ([* Remember to replace `YOUR_MP_API_KEY` with your personal [Materials Project API key](https://next-gen.materialsproject.org/api#api-key). ```python -from jobflow.core.flow import Flow from mp_api.client import MPRester from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow @@ -220,3 +221,40 @@ Potential Structure MPID Displacement (Å) RMSE (THz) imagmodes(pot) GAP LiCl mp-22905 0.01 0.57608 False False full atom-wise f=0.1: n_sparse = 6000, SOAP delta = 0.5 ``` +## Iterative version of the default workflow + +To systematically converge the quality of the potentials, we have built an iterative version of the default workflow `CompleteDFTvsMLBenchmarkWorkflow`. It will run the `CompleteDFTvsMLBenchmarkWorkflow` until the worst RMSE value of the benchmark structures falls under a certain value or a maximum number of repetitions is reached. + +We allow users in the first generation to use a slightly different workflow than in the subsequent generations. This can help to initially obtain enough structures for an MLIP fit and only slightly increase the number of structures in the next generations. Please don't forget to deactivate the phonon data generation after the first iteration. + +```python +from mp_api.client import MPRester +from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow, IterativeCompleteDFTvsMLBenchmarkWorkflow + +mpr = MPRester(api_key='YOUR_MP_API_KEY') +structure_list = [] +benchmark_structure_list = [] +mpids = ["mp-22905"] +# you can put as many mpids as needed e.g. mpids = ["mp-22905", "mp-1185319"] for all LiCl entries in the Materials Project +mpbenchmark = ["mp-22905"] +for mpid in mpids: + structure = mpr.get_structure_by_material_id(mpid) + structure_list.append(structure) +for mpbm in mpbenchmark: + bm_structure = mpr.get_structure_by_material_id(mpbm) + benchmark_structure_list.append(bm_structure) + +complete_flow=IterativeCompleteDFTvsMLBenchmarkWorkflow(rms_max=0.2, max_iterations=4, + complete_dft_vs_ml_benchmark_workflow_0=CompleteDFTvsMLBenchmarkWorkflow( + apply_data_preprocessing=True, add_dft_phonon_struct=True, +), + complete_dft_vs_ml_benchmark_workflow_1=CompleteDFTvsMLBenchmarkWorkflow( + apply_data_preprocessing=True, add_dft_phonon_struct=False, +) + ).make( + structure_list=structure_list, mp_ids=mpids, + benchmark_structures=benchmark_structure_list, benchmark_mp_ids=mpbenchmark) + +complete_flow.name = "tutorial" +autoplex_flow = complete_flow +``` diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 5b3563770..8507d89b0 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -1,6 +1,7 @@ """Flows to perform automatic data generation, fitting, and benchmarking of ML potentials.""" import logging +import warnings from dataclasses import dataclass, field from pathlib import Path @@ -22,8 +23,10 @@ complete_benchmark, dft_phonopy_gen_data, dft_random_gen_data, + do_iterative_rattled_structures, generate_supercells, get_iso_atom, + get_output, run_supercells, ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics @@ -39,12 +42,10 @@ "CompleteDFTvsMLBenchmarkWorkflow", "CompleteDFTvsMLBenchmarkWorkflowMPSettings", "DFTSupercellSettingsMaker", + "IterativeCompleteDFTvsMLBenchmarkWorkflow", ] -# Volker's idea: provide several default flows with different setting/setups - - @dataclass class CompleteDFTvsMLBenchmarkWorkflow(Maker): """ @@ -86,7 +87,9 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): Must be provided if distorting volume without specifying a range, or if distorting angles. Default=10. displacements: list[float] - Displacement distances for phonons + Displacement distances for phonon data generation for the fiting. + Only 0.01 is used for the benchmark at the moment. + This value can currently not be changed. symprec: float Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell @@ -146,10 +149,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): Repeat the fit for each data_type available in the (combined) database. num_processes_fit: int Number of processes for fitting. - pre_xyz_files: list[str] or None - Names of the pre-database train xyz file and test xyz file. - pre_database_dir: str or None - The pre-database directory. apply_data_preprocessing: bool Apply data preprocessing. atomwise_regularization_parameter: float @@ -203,7 +202,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): angle_percentage_scale: float = 10 angle_max_attempts: int = 1000 rattle_type: int = 0 - rattle_seed: int = 42 rattle_mc_n_iter: int = 10 w_angle: list[float] | None = None ml_models: list[str] = field(default_factory=lambda: ["GAP"]) @@ -216,8 +214,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): separated: bool = False num_processes_fit: int | None = None distillation: bool = True - pre_xyz_files: list[str] | None = None - pre_database_dir: str | None = None apply_data_preprocessing: bool = True auto_delta: bool = False hyper_para_loop: bool = False @@ -241,6 +237,9 @@ def make( dft_references: list[PhononBSDOSDoc] | None = None, benchmark_structures: list[Structure] | None = None, benchmark_mp_ids: list[str] | None = None, + pre_database_dir: str | None = None, + pre_xyz_files: list[str] | None = None, + rattle_seed: int | None = 42, fit_kwargs_list: list | None = None, ): """ @@ -254,16 +253,30 @@ def make( Materials Project IDs. dft_references: list[PhononBSDOSDoc] | None List of DFT reference files containing the PhononBSDOCDoc object. + Reference files have to refer to a finite displacement of 0.01. + For benchmarking, only 0.01 is supported benchmark_structures: list[Structure] | None The pymatgen structure for benchmarking. benchmark_mp_ids: list[str] | None Materials Project ID of the benchmarking structure. + pre_xyz_files: list[str] or None + Names of the pre-database train xyz file and test xyz file. + pre_database_dir: str or None + The pre-database directory. + rattle_seed: int | None + Random seed for structure generation. fit_kwargs_list : list[dict]. Dict including MLIP fit keyword args. """ + self.structure_list = structure_list + self.mp_ids = mp_ids + if rattle_seed is None: + rattle_seed = 42 + flows = [] fit_input = {} + fit_outputs = [] bm_outputs = [] default_hyperparameters = load_mlip_hyperparameter_defaults( @@ -319,7 +332,7 @@ def make( distort_type=self.distort_type, min_distance=self.min_distance, rattle_type=self.rattle_type, - rattle_seed=self.rattle_seed, + rattle_seed=rattle_seed, rattle_mc_n_iter=self.rattle_mc_n_iter, angle_max_attempts=self.angle_max_attempts, angle_percentage_scale=self.angle_percentage_scale, @@ -328,6 +341,10 @@ def make( ) add_dft_ratt.append_name(f"_{mp_id}") flows.append(add_dft_ratt) + if self.volume_custom_scale_factors is not None: + rattle_seed = rattle_seed + len(self.volume_custom_scale_factors) + elif self.n_structures is not None: + rattle_seed = rattle_seed + self.n_structures fit_input.update({mp_id: add_dft_ratt.output}) if self.add_dft_phonon_struct: add_dft_phon = self.add_dft_phonons( @@ -359,7 +376,7 @@ def make( isoatoms = get_iso_atom(structure_list, self.isolated_atom_maker) flows.append(isoatoms) - if self.pre_xyz_files is None: + if pre_xyz_files is None: fit_input.update( {"IsolatedAtom": {"iso_atoms_dir": [isoatoms.output["dirs"]]}} ) @@ -372,8 +389,8 @@ def make( use_defaults=self.use_defaults_fitting, split_ratio=self.split_ratio, force_max=self.force_max, - pre_xyz_files=self.pre_xyz_files, - pre_database_dir=self.pre_database_dir, + pre_xyz_files=pre_xyz_files, + pre_database_dir=pre_database_dir, path_to_hyperparameters=self.path_to_hyperparameters, atomwise_regularization_parameter=self.atomwise_regularization_parameter, force_min=self.force_min, @@ -391,36 +408,42 @@ def make( **fit_kwargs, ) flows.append(add_data_fit) + + # do i need to add more info here to get the right files? + fit_outputs.append(add_data_fit.output) if (benchmark_structures is not None) and (benchmark_mp_ids is not None): + dft_new_references = [] for ibenchmark_structure, benchmark_structure in enumerate( benchmark_structures ): - for displacement in self.displacements: - complete_bm = complete_benchmark( - ibenchmark_structure=ibenchmark_structure, - benchmark_structure=benchmark_structure, - ml_model=ml_model, - ml_path=add_data_fit.output["mlip_path"], - mp_ids=mp_ids, - benchmark_mp_ids=benchmark_mp_ids, - add_dft_phonon_struct=self.add_dft_phonon_struct, - fit_input=fit_input, - symprec=self.symprec, - phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, - phonon_static_energy_maker=self.phonon_static_energy_maker, - phonon_displacement_maker=self.displacement_maker, - dft_references=dft_references, - supercell_settings=self.supercell_settings, - displacement=displacement, - atomwise_regularization_parameter=self.atomwise_regularization_parameter, - soap_dict=soap_default_dict, - **self.benchmark_kwargs, - ) - complete_bm.append_name( - f"_{benchmark_mp_ids[ibenchmark_structure]}" - ) - flows.append(complete_bm) - bm_outputs.append(complete_bm.output) + # hard coded at the moment as other displacements + # are not treated correctly in benchmark part + complete_bm = complete_benchmark( + ibenchmark_structure=ibenchmark_structure, + benchmark_structure=benchmark_structure, + ml_model=ml_model, + ml_path=add_data_fit.output["mlip_path"], + mp_ids=mp_ids, + benchmark_mp_ids=benchmark_mp_ids, + add_dft_phonon_struct=self.add_dft_phonon_struct, + fit_input=fit_input, + symprec=self.symprec, + phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, + phonon_static_energy_maker=self.phonon_static_energy_maker, + phonon_displacement_maker=self.displacement_maker, + dft_references=dft_references, + supercell_settings=self.supercell_settings, + displacement=0.01, + atomwise_regularization_parameter=self.atomwise_regularization_parameter, + soap_dict=soap_default_dict, + **self.benchmark_kwargs, + ) + complete_bm.append_name( + f"_{benchmark_mp_ids[ibenchmark_structure]}" + ) + flows.append(complete_bm) + bm_outputs.append(complete_bm.output["bm_output"]) + dft_new_references.append(complete_bm.output["dft_references"]) if self.hyper_para_loop: if self.atomwise_regularization_list is None: @@ -452,8 +475,8 @@ def make( glue_file_path=self.glue_file_path, split_ratio=self.split_ratio, force_max=self.force_max, - pre_xyz_files=self.pre_xyz_files, - pre_database_dir=self.pre_database_dir, + pre_xyz_files=pre_xyz_files, + pre_database_dir=pre_database_dir, path_to_hyperparameters=self.path_to_hyperparameters, atomwise_regularization_parameter=atomwise_reg_parameter, force_min=self.force_min, @@ -469,47 +492,70 @@ def make( soap=soap_dict, ) flows.append(loop_data_fit) + # do i need to add more info here to get the right file? + fit_outputs.append(loop_data_fit.output) + # save the outputs from the fit somewhere + if (benchmark_structures is not None) and ( benchmark_mp_ids is not None ): + dft_new_references = [] for ( ibenchmark_structure, benchmark_structure, ) in enumerate(benchmark_structures): - for displacement in self.displacements: - complete_bm = complete_benchmark( - ibenchmark_structure=ibenchmark_structure, - benchmark_structure=benchmark_structure, - ml_model=ml_model, - ml_path=loop_data_fit.output["mlip_path"], - mp_ids=mp_ids, - benchmark_mp_ids=benchmark_mp_ids, - add_dft_phonon_struct=self.add_dft_phonon_struct, - fit_input=fit_input, - symprec=self.symprec, - phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, - phonon_static_energy_maker=self.phonon_static_energy_maker, - phonon_displacement_maker=self.displacement_maker, - dft_references=dft_references, - supercell_settings=self.supercell_settings, - displacement=displacement, - atomwise_regularization_parameter=atomwise_reg_parameter, - soap_dict=soap_dict, - **self.benchmark_kwargs, - ) - complete_bm.append_name( - f"_{benchmark_mp_ids[ibenchmark_structure]}" - ) - flows.append(complete_bm) - bm_outputs.append(complete_bm.output) + + complete_bm = complete_benchmark( + ibenchmark_structure=ibenchmark_structure, + benchmark_structure=benchmark_structure, + ml_model=ml_model, + ml_path=loop_data_fit.output["mlip_path"], + mp_ids=mp_ids, + benchmark_mp_ids=benchmark_mp_ids, + add_dft_phonon_struct=self.add_dft_phonon_struct, + fit_input=fit_input, + symprec=self.symprec, + phonon_bulk_relax_maker=self.phonon_bulk_relax_maker, + phonon_static_energy_maker=self.phonon_static_energy_maker, + phonon_displacement_maker=self.displacement_maker, + dft_references=dft_references, + supercell_settings=self.supercell_settings, + displacement=0.01, + atomwise_regularization_parameter=atomwise_reg_parameter, + soap_dict=soap_dict, + **self.benchmark_kwargs, + ) + complete_bm.append_name( + f"_{benchmark_mp_ids[ibenchmark_structure]}" + ) + flows.append(complete_bm) + bm_outputs.append(complete_bm.output["bm_output"]) + # save the dft references okay + + dft_new_references.append( + complete_bm.output["dft_references"] + ) + collect_bm = write_benchmark_metrics( benchmark_structures=benchmark_structures, metrics=bm_outputs, filename_prefix=self.summary_filename_prefix, ) + # collect_bm must be extended in a way that we get access to all benchmark structures and the previous databases + flows.append(collect_bm) - return Flow(jobs=flows, output=collect_bm, name=self.name) + output_flow = get_output( + metrics=collect_bm.output, + benchmark_structures=benchmark_structures, + benchmark_mp_ids=benchmark_mp_ids, + dft_references=dft_new_references, + pre_xyz_files=pre_xyz_files, + pre_database_dir=add_data_fit.output["database_dir"], + fit_kwargs_list=fit_kwargs_list, + ) + flows.append(output_flow) + return Flow(jobs=flows, output=output_flow.output, name=self.name) @staticmethod def add_dft_phonons( @@ -755,10 +801,6 @@ class CompleteDFTvsMLBenchmarkWorkflowMPSettings(CompleteDFTvsMLBenchmarkWorkflo split_ratio: float. Parameter to divide the training set and the test set. A value of 0.1 means that the ratio of the training set to the test set is 9:1. - pre_xyz_files: list[str] or None - Names of the pre-database train xyz file and test xyz file. - pre_database_dir: str or None - The pre-database directory. apply_data_preprocessing: bool Apply data preprocessing. atomwise_regularization_parameter: float @@ -946,3 +988,108 @@ def make(self, structure_list: list[Structure], mp_ids: list[str]): job_list.append(supercell_job) return Flow(jobs=job_list, output=supercell_job.output, name=self.name) + + +@dataclass +class IterativeCompleteDFTvsMLBenchmarkWorkflow: + """ + Iterative Version of CompleteDFTvsMLBenchmarkWorkflow. + + Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative + fashion to ensure convergence of the potentials. + + Parameters + ---------- + name : str + Name of the flow produced by this maker. + max_iterations: int. + Maximum number of iterations to run. + rms_max: float. + Will stop once the best potential has a max rmse below this value. + The RMSE value is in THz. + complete_dft_vs_ml_benchmark_workflow_0: CompleteDFTvsMLBenchmarkWorkflow. + First Iteration will be performed with this flow. + complete_dft_vs_ml_benchmark_workflow_1: CompleteDFTvsMLBenchmarkWorkflow. + All Iterations after the first one will be performed with this flow. + """ + + name: str = "IterativeCompleteDFTvsMLBenchmarkWorkflow" + max_iterations: int = 10 + rms_max: float = 0.2 + complete_dft_vs_ml_benchmark_workflow_0: CompleteDFTvsMLBenchmarkWorkflow | None = ( + field(default_factory=CompleteDFTvsMLBenchmarkWorkflow) + ) + complete_dft_vs_ml_benchmark_workflow_1: CompleteDFTvsMLBenchmarkWorkflow | None = ( + field( + default_factory=lambda: CompleteDFTvsMLBenchmarkWorkflow( + add_dft_phonon_struct=False + ) + ) + ) + + def make( + self, + structure_list: list[Structure], + mp_ids: list[str] | None = None, + dft_references: list[PhononBSDOSDoc] | None = None, + benchmark_structures: list[Structure] | None = None, + benchmark_mp_ids: list[str] | None = None, + pre_database_dir: str | None = None, + pre_xyz_files: list[str] | None = None, + rattle_seed: int = 0, + fit_kwargs_list: list | None = None, + ): + """Make flow for constructing the dataset, fitting the potentials and performing the benchmarks. + + Parameters + ---------- + structure_list: + List of pymatgen structures. + mp_ids: + Materials Project IDs. + dft_references: list[PhononBSDOSDoc] | None + List of DFT reference files containing the PhononBSDOCDoc object. + Reference files have to refer to a finite displacement of 0.01. + For benchmarking, only 0.01 is supported + benchmark_structures: list[Structure] | None + The pymatgen structure for benchmarking. + benchmark_mp_ids: list[str] | None + Materials Project ID of the benchmarking structure. + pre_xyz_files: list[str] or None + Names of the pre-database train xyz file and test xyz file. + pre_database_dir: str or None + The pre-database directory. + rattle_seed: int | None + Random seed. + fit_kwargs_list : list[dict]. + Dict including MLIP fit keyword args. + + """ + flow = do_iterative_rattled_structures( + workflow_maker_gen_0=self.complete_dft_vs_ml_benchmark_workflow_0, + workflow_maker_gen_1=self.complete_dft_vs_ml_benchmark_workflow_1, + structure_list=structure_list, + mp_ids=mp_ids, + benchmark_structures=benchmark_structures, + benchmark_mp_ids=benchmark_mp_ids, + number_of_iteration=0, + rms=None, + max_iteration=self.max_iterations, + rms_max=self.rms_max, + rattle_seed=rattle_seed, + dft_references=dft_references, + fit_kwargs_list=fit_kwargs_list, + pre_database_dir=pre_database_dir, + pre_xyz_files=pre_xyz_files, + previous_output=None, + ) + return Flow(flow, flow.output) + + def __post_init__(self) -> None: + """Test settings during the initialisation.""" + if self.complete_dft_vs_ml_benchmark_workflow_1.add_dft_phonon_struct: + warnings.warn( + "Phonon Data is generated in the second iteration. This will likely" + "waste resources. It is recommended to switch this off.", + stacklevel=2, + ) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 2de7fa4f3..d29ce5133 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -1,11 +1,11 @@ """General AutoPLEX automation jobs.""" -import re from collections.abc import Iterable from dataclasses import field from pathlib import Path import numpy as np +from atomate2.common.schemas.phonons import PhononBSDOSDoc from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker @@ -26,6 +26,133 @@ @job +def do_iterative_rattled_structures( + workflow_maker_gen_0, + workflow_maker_gen_1, + structure_list: list[Structure], + mp_ids, + dft_references: list[PhononBSDOSDoc] | None = None, + benchmark_structures: list[Structure] | None = None, + benchmark_mp_ids: list[str] | None = None, + pre_xyz_files: list[str] | None = None, + pre_database_dir: str | None = None, + rattle_seed: int | None = None, + fit_kwargs_list: list | None = None, + number_of_iteration=0, + rms=0.2, + max_iteration=5, + rms_max=0.2, + previous_output=None, +): + """ + Job to run CompleteDFTvsMLBenchmarkWorkflow in an iterative manner. + + Parameters + ---------- + workflow_maker_gen_0: CompleteDFTvsMLBenchmarkWorkflow. + First Iteration will be performed with this flow. + workflow_maker_gen_1: CompleteDFTvsMLBenchmarkWorkflow. + All Iterations after the first one will be performed with this flow. + structure_list: + List of pymatgen structures. + mp_ids: + Materials Project IDs. + dft_references: list[PhononBSDOSDoc] | None + List of DFT reference files containing the PhononBSDOCDoc object. + Reference files have to refer to a finite displacement of 0.01. + For benchmarking, only 0.01 is supported + benchmark_structures: list[Structure] | None + The pymatgen structure for benchmarking. + benchmark_mp_ids: list[str] | None + Materials Project ID of the benchmarking structure. + pre_xyz_files: list[str] or None + Names of the pre-database train xyz file and test xyz file. + pre_database_dir: str or None + The pre-database directory. + rattle_seed: int | None + Random seed. + fit_kwargs_list : list[dict]. + Dict including MLIP fit keyword args. + max_iterations: int. + Maximum number of iterations to run. + rms_max: float. + Will stop once the best potential has a max rmse below this value. + previous_output: dict | None. + Dict including the output of the previous flow. + """ + if rms is None or (number_of_iteration < max_iteration and rms > rms_max): + jobs = [] + + if number_of_iteration == 0: + workflow_maker = workflow_maker_gen_0 + job1 = workflow_maker_gen_0.make( + structure_list=structure_list, + mp_ids=mp_ids, + dft_references=dft_references, + benchmark_structures=benchmark_structures, + benchmark_mp_ids=benchmark_mp_ids, + pre_xyz_files=pre_xyz_files, + pre_database_dir=pre_database_dir, + rattle_seed=rattle_seed, + fit_kwargs_list=fit_kwargs_list, + ) + else: + workflow_maker = workflow_maker_gen_1 + job1 = workflow_maker_gen_1.make( + structure_list=structure_list, + mp_ids=mp_ids, + dft_references=dft_references, + benchmark_structures=benchmark_structures, + benchmark_mp_ids=benchmark_mp_ids, + pre_xyz_files=pre_xyz_files, + pre_database_dir=pre_database_dir, + rattle_seed=rattle_seed, + fit_kwargs_list=fit_kwargs_list, + ) + + # rms needs to be computed somehow + job1.append_name("_" + str(number_of_iteration)) + jobs.append(job1) + # order is the same as in the scaling "scale_cells" + if workflow_maker.volume_custom_scale_factors is not None: + rattle_seed = rattle_seed + ( + len(workflow_maker.volume_custom_scale_factors) + * len(workflow_maker.structure_list) + ) + elif workflow_maker.n_structures is not None: + rattle_seed = rattle_seed + (workflow_maker.n_structures) * len( + workflow_maker.structure_list + ) + + job2 = do_iterative_rattled_structures( + workflow_maker_gen_0=workflow_maker_gen_0, + workflow_maker_gen_1=workflow_maker_gen_1, + structure_list=structure_list, + mp_ids=mp_ids, + dft_references=job1.output["dft_references"], + # TODO: check if they should be optimized + benchmark_structures=job1.output["benchmark_structures"], + benchmark_mp_ids=job1.output["benchmark_mp_ids"], + pre_xyz_files=job1.output["pre_xyz_files"], + pre_database_dir=job1.output["pre_database_dir"], + rattle_seed=rattle_seed, + fit_kwargs_list=fit_kwargs_list, + number_of_iteration=number_of_iteration + 1, + rms=job1.output["rms"], + max_iteration=max_iteration, + rms_max=rms_max, + previous_output=job1.output, + ) + jobs.append(job2) + # benchmark stuff has to be passed into the complete stuff later on instead of recalculating it every time + # random seed update might be the hardest part. + return Response(replace=Flow(jobs), output=job2.output) + # give a nicer output # what do we need to restart? + # should be the same as for the completeworkflow + return previous_output + + +@job(data=[PhononBSDOSDoc]) def complete_benchmark( # this function was put here to prevent circular import ml_path: list, ml_model: str, @@ -114,9 +241,10 @@ def complete_benchmark( # this function was put here to prevent circular import for path in ml_path: suffix = Path(path).name + print(suffix) if suffix == "without_regularization": suffix = "without_reg" - if re.match(r"job_\d{4}-\d{2}-\d{2}-\d{2}-\d{2}-\d{2}-\d{6}-\d{5}", suffix): + if suffix not in ["phonon", "rattled"]: suffix = "" if phonon_displacement_maker is None: @@ -137,6 +265,7 @@ def complete_benchmark( # this function was put here to prevent circular import ml_potential = Path(path) / "deployed_nequip_model.pth" else: # MACE # treat finetuned potentials + # TODO: fix this naming issue (depends on input) ml_potential_fine = Path(path) / "MACE_final.model" ml_potential = ( ml_potential_fine @@ -163,9 +292,10 @@ def complete_benchmark( # this function was put here to prevent circular import if ( benchmark_mp_ids[ibenchmark_structure] in mp_ids ) and add_dft_phonon_struct: + dft_references = fit_input[benchmark_mp_ids[ibenchmark_structure]][ "phonon_data" - ]["001"] + ][f"{int(displacement * 100):03d}"] else: dft_phonons = dft_phonopy_gen_data( structure=benchmark_structure, @@ -178,7 +308,9 @@ def complete_benchmark( # this function was put here to prevent circular import supercell_settings=supercell_settings, ) jobs.append(dft_phonons) - dft_references = dft_phonons.output["phonon_data"]["001"] + dft_references = dft_phonons.output["phonon_data"][ + f"{int(displacement * 100):03d}" + ] add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( ml_model=ml_model, @@ -225,7 +357,10 @@ def complete_benchmark( # this function was put here to prevent circular import jobs.append(add_data_bm) collect_output.append(add_data_bm.output) - return Response(replace=Flow(jobs), output=collect_output) + return Response( + replace=Flow(jobs), + output={"bm_output": collect_output, "dft_references": dft_references}, + ) @job @@ -377,7 +512,7 @@ def dft_phonopy_gen_data( "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file "NSW": 200, "NELM": 500, @@ -402,7 +537,7 @@ def dft_phonopy_gen_data( "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, @@ -536,7 +671,7 @@ def dft_random_gen_data( "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file "NSW": 200, "NELM": 500, @@ -619,3 +754,55 @@ def get_iso_atom( }, ) return Response(replace=flow) + + +@job(data=[PhononBSDOSDoc]) +def get_output( + metrics: list, + benchmark_structures: list[Structure] | None = None, + benchmark_mp_ids: list[str] | None = None, + dft_references: list[PhononBSDOSDoc] | None = None, + pre_xyz_files: list[str] | None = None, + pre_database_dir: str | None = None, + fit_kwargs_list: list | None = None, +): + """ + Job to collect all output infos for potential restarts. + + Parameters + ---------- + metrics: list[dict] + List of metric dictionaries from complete_benchmark jobs. + dft_references: list[PhononBSDOSDoc] | None + List of DFT reference files containing the PhononBSDOCDoc object. + Reference files have to refer to a finite displacement of 0.01. + For benchmarking, only 0.01 is supported + benchmark_structures: list[Structure] | None + The pymatgen structure for benchmarking. + benchmark_mp_ids: list[str] | None + Materials Project ID of the benchmarking structure. + pre_xyz_files: list[str] or None + Names of the pre-database train xyz file and test xyz file. + pre_database_dir: str or None + The pre-database directory. + fit_kwargs_list : list[dict]. + Dict including MLIP fit keyword args. + """ + # TODO: potentially evaluation of imaginary modes + + rms_max_values = [] # get the largest rms in each fit + + for i in range(len(metrics[0])): + rms_max_value = max(sublist[i]["benchmark_phonon_rmse"] for sublist in metrics) + rms_max_values.append(rms_max_value) + + return { + "metrics": metrics, + "rms": min(rms_max_values), # get the best fit + "benchmark_structures": benchmark_structures, + "benchmark_mp_ids": benchmark_mp_ids, + "dft_references": dft_references, + "pre_xyz_files": pre_xyz_files, + "pre_database_dir": pre_database_dir, + "fit_kwargs_list": fit_kwargs_list, + } diff --git a/src/autoplex/benchmark/phonons/jobs.py b/src/autoplex/benchmark/phonons/jobs.py index a20fce5b2..e867098f6 100644 --- a/src/autoplex/benchmark/phonons/jobs.py +++ b/src/autoplex/benchmark/phonons/jobs.py @@ -25,9 +25,8 @@ def write_benchmark_metrics( ------- A text file with root mean squared error between DFT and ML potential phonon band-structure """ - # TODO: fix this part metrics_flattened = [item for sublist in metrics for item in sublist] - # TODO: think about a better solution here + # the following code assumes all benchmark structures have the same composition structure_composition = benchmark_structures[0].composition.reduced_formula with open( diff --git a/src/autoplex/data/common/jobs.py b/src/autoplex/data/common/jobs.py index 65978a157..211491cc6 100644 --- a/src/autoplex/data/common/jobs.py +++ b/src/autoplex/data/common/jobs.py @@ -238,8 +238,9 @@ def generate_randomized_structures( if supercell_matrix is None: supercell_matrix = [[2, 0, 0], [0, 2, 0], [0, 0, 2]] - if n_structures < 10: - n_structures = 10 + # TODO: remove this part + # if n_structures < 10: + # n_structures = 10 supercell = get_supercell( unitcell=get_phonopy_structure(structure), diff --git a/src/autoplex/data/common/utils.py b/src/autoplex/data/common/utils.py index 2fa3c5fd5..a04117a9b 100644 --- a/src/autoplex/data/common/utils.py +++ b/src/autoplex/data/common/utils.py @@ -165,8 +165,13 @@ def scale_cell( atoms = AseAtomsAdaptor.get_atoms(structure) distorted_cells = [] - if volume_scale_factor_range is not None: - # range is specified + if volume_custom_scale_factors is not None: + scale_factors_defined = volume_custom_scale_factors + warnings.warn("Using your custom lattice scale factors", stacklevel=2) + if volume_custom_scale_factors is None: + if volume_scale_factor_range is None: + volume_scale_factor_range = [0.90, 1.1] + scale_factors_defined = np.arange( volume_scale_factor_range[0], volume_scale_factor_range[1] @@ -185,18 +190,6 @@ def scale_cell( stacklevel=2, ) - else: # range is not specified - if volume_custom_scale_factors is None: - # use default scale factors if not specified - scale_factors_defined = [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10] - warnings.warn( - "Using default lattice scale factors of [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10]", - stacklevel=2, - ) - else: - scale_factors_defined = volume_custom_scale_factors - warnings.warn("Using your custom lattice scale factors", stacklevel=2) - for scale_factor in scale_factors_defined: # make copy of ground state cell = atoms.copy() diff --git a/src/autoplex/data/phonons/flows.py b/src/autoplex/data/phonons/flows.py index 218471b35..472b45eda 100644 --- a/src/autoplex/data/phonons/flows.py +++ b/src/autoplex/data/phonons/flows.py @@ -86,7 +86,7 @@ class TightDFTStaticMaker(PhononDisplacementMaker): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # remove Lorbit "LOPTICS": False, # No PCDAT file "SIGMA": 0.05, "ISYM": 0, @@ -214,7 +214,7 @@ class DFTPhononMaker(PhononMaker): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, @@ -237,7 +237,7 @@ class DFTPhononMaker(PhononMaker): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, @@ -328,7 +328,7 @@ class RandomStructuresDataGenerator(Maker): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, @@ -797,7 +797,7 @@ class IsoAtomStaticMaker(StaticMaker): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, @@ -848,7 +848,7 @@ def make( "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index 8f0c069d0..8e5a684b4 100644 --- a/src/autoplex/fitting/common/flows.py +++ b/src/autoplex/fitting/common/flows.py @@ -183,8 +183,10 @@ def make( jobs.append(mlip_fit_job) return Flow(jobs=jobs, output=mlip_fit_job.output, name=self.name) - # this will only run if train.extxyz and test.extxyz files are present in the database_dir + # this will only run if train.extxyz and test.extxyz files are present in the database_dir + # TODO: shouldn't this be the exception rather then the default run?! + # TODO: I assume we always want to use data from before? if isinstance(self.database_dir, str): self.database_dir = Path(self.database_dir) @@ -300,6 +302,33 @@ def make( logging.info( f"File {file_name} has been copied to {destination_file_path}" ) + if len(self.pre_xyz_files) == 2: + # join to one file and then split again afterwards + # otherwise, split percentage will not be true + destination_file_path = os.path.join( + current_working_directory, "vasp_ref.extxyz" + ) + for file_name in self.pre_xyz_files: + # TODO: if it makes sense to remove isolated atoms from other files as well + atoms_list = ase.io.read( + os.path.join(self.pre_database_dir, file_name), index=":" + ) + new_atoms_list = [ + atoms + for atoms in atoms_list + if atoms.info["config_type"] != "IsolatedAtom" + ] + + ase.io.write(destination_file_path, new_atoms_list, append=True) + + logging.info( + f"File {self.pre_xyz_files[0]} has been copied to {destination_file_path}" + ) + + elif len(self.pre_xyz_files) > 2: + raise ValueError( + "Please provide a train and a test extxyz file (two files in total) for the pre_xyz_files." + ) vaspoutput_2_extended_xyz( path_to_vasp_static_calcs=list_of_vasp_calc_dirs, @@ -310,28 +339,13 @@ def make( atom_wise_regularization=self.atom_wise_regularization, ) + # TODO: remove too many isolated atoms write_after_distillation_data_split( self.distillation, self.force_max, self.split_ratio ) # Merging database - if self.pre_database_dir and os.path.exists(self.pre_database_dir): - if len(self.pre_xyz_files) == 2: - files_new = ["train.extxyz", "test.extxyz"] - for file_name, file_new in zip(self.pre_xyz_files, files_new): - with ( - open( - os.path.join(self.pre_database_dir, file_name) - ) as pre_xyz_file, - open(file_new, "a") as xyz_file, - ): - xyz_file.write(pre_xyz_file.read()) - logging.info(f"File {file_name} has been copied to {file_new}") - - elif len(self.pre_xyz_files) > 2: - raise ValueError( - "Please provide a train and a test extxyz file (two files in total) for the pre_xyz_files." - ) + # TODO: does a merge happen here? if self.regularization: base_dir = os.getcwd() folder_name = os.path.join(base_dir, "without_regularization") diff --git a/src/autoplex/fitting/common/jobs.py b/src/autoplex/fitting/common/jobs.py index a00ff15f6..016f08092 100644 --- a/src/autoplex/fitting/common/jobs.py +++ b/src/autoplex/fitting/common/jobs.py @@ -174,4 +174,5 @@ def machine_learning_fit( "train_error": train_test_error["train_error"], "test_error": train_test_error["test_error"], "convergence": check_conv, + "database_dir": database_dir, } diff --git a/src/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py index 933e59736..5e28bc4e5 100644 --- a/src/autoplex/fitting/common/utils.py +++ b/src/autoplex/fitting/common/utils.py @@ -1250,8 +1250,17 @@ def mace_fitting( log_data = file.read() except FileNotFoundError: # to cover finetuning - with open("./logs/MACE_final_run-3.log") as file: - log_data = file.read() + try: + with open(f"./logs/{fit_kwargs['name']}_run-123.log") as file: + log_data = file.read() + except FileNotFoundError: + try: + with open("./logs/MACE_final_run-3.log") as file: + log_data = file.read() + except FileNotFoundError: + with open(f"./logs/{fit_kwargs['name']}_run-3.log") as file: + log_data = file.read() + tables = re.split(r"\+-+\+\n", log_data) # if tables: last_table = tables[-2] @@ -1770,6 +1779,7 @@ def run_gap(num_processes_fit: int, parameters) -> None: open("std_gap_out.log", "w", encoding="utf-8") as file_std, open("std_gap_err.log", "w", encoding="utf-8") as file_err, ): + print(*parameters) subprocess.call(["gap_fit", *parameters], stdout=file_std, stderr=file_err) diff --git a/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index e1fde2e75..ddbf84f67 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -3,7 +3,7 @@ from monty.serialization import loadfn from atomate2.common.schemas.phonons import PhononBSDOSDoc from pymatgen.core.structure import Structure -from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow, CompleteDFTvsMLBenchmarkWorkflowMPSettings +from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow, CompleteDFTvsMLBenchmarkWorkflowMPSettings, IterativeCompleteDFTvsMLBenchmarkWorkflow from jobflow import run_locally os.environ["OMP_NUM_THREADS"] = "1" @@ -329,39 +329,83 @@ def fake_run_vasp_kwargs4(): def ref_paths4_mpid(): return { "tight relax_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax_test_0": "dft_ml_data_generation/tight_relax_1/", + "tight relax_test_1": "dft_ml_data_generation/tight_relax_1/", "tight relax_mp-22905": "dft_ml_data_generation/tight_relax_1/", "tight relax_test2": "dft_ml_data_generation/tight_relax_1/", "tight relax_test3": "dft_ml_data_generation/tight_relax_1/", "tight relax 1_test": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_test_0": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_test_1": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_test": "dft_ml_data_generation/tight_relax_2/", + "tight relax 2_test_0": "dft_ml_data_generation/tight_relax_2/", + "tight relax 2_test_1": "dft_ml_data_generation/tight_relax_2/", "tight relax 1_test2": "dft_ml_data_generation/tight_relax_1/", "tight relax 1_test3": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_test2": "dft_ml_data_generation/tight_relax_2/", "tight relax 2_test3": "dft_ml_data_generation/tight_relax_2/", "static_test": "dft_ml_data_generation/static/", + "static_test_0": "dft_ml_data_generation/static/", + "static_test_1": "dft_ml_data_generation/static/", "static_test2": "dft_ml_data_generation/static/", + "static_test2_0": "dft_ml_data_generation/static/", + "static_test2_1": "dft_ml_data_generation/static/", "static_test3": "dft_ml_data_generation/static/", + "static_test3_0": "dft_ml_data_generation/static/", + "static_test3_1": "dft_ml_data_generation/static/", "tight relax 1_mp-22905": "dft_ml_data_generation/tight_relax_1/", + "tight relax 1_mp-22905_0": "dft_ml_data_generation/tight_relax_1/", "tight relax 2_mp-22905": "dft_ml_data_generation/tight_relax_2/", + "tight relax 2_mp-22905_0": "dft_ml_data_generation/tight_relax_2/", "static_mp-22905": "dft_ml_data_generation/static/", + "static_mp-22905_0": "dft_ml_data_generation/static/", "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Cl-stat_iso_atom_0": "Cl_iso_atoms/Cl-statisoatom/", + "Cl-stat_iso_atom_1": "Cl_iso_atoms/Cl-statisoatom/", "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", + "Li-stat_iso_atom_0": "Li_iso_atoms/Li-statisoatom/", + "Li-stat_iso_atom_1": "Li_iso_atoms/Li-statisoatom/", "dft phonon static 1/2_test": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 1/2_test_0": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 1/2_test_1": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_test": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 2/2_test_0": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 2/2_test_1": "dft_ml_data_generation/phonon_static_2/", "dft phonon static 1/2_test2": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 1/2_test2_0": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 1/2_test3": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 1/2_test3_0": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_test2": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 2/2_test2_0": "dft_ml_data_generation/phonon_static_2/", "dft phonon static 2/2_test3": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 2/2_test3_0": "dft_ml_data_generation/phonon_static_2/", "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1/", + "dft phonon static 1/2_mp-22905_0": "dft_ml_data_generation/phonon_static_1/", "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2/", + "dft phonon static 2/2_mp-22905_0": "dft_ml_data_generation/phonon_static_2/", "dft rattle static 1/4_test": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 1/4_test_0": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 1/1_test_1": "dft_ml_data_generation/rand_static_1/", "dft rattle static 1/4_mp-22905": "dft_ml_data_generation/rand_static_1/", + "dft rattle static 1/4_mp-22905_0": "dft_ml_data_generation/rand_static_1/", "dft rattle static 2/4_test": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 2/4_test_0": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 2/4_test_1": "dft_ml_data_generation/rand_static_4/", "dft rattle static 2/4_mp-22905": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 2/4_mp-22905_0": "dft_ml_data_generation/rand_static_4/", + "dft rattle static 2/4_mp-22905_1": "dft_ml_data_generation/rand_static_4/", "dft rattle static 3/4_test": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 3/4_test_0": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 3/4_test_1": "dft_ml_data_generation/rand_static_7/", "dft rattle static 3/4_mp-22905": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 3/4_mp-22905_0": "dft_ml_data_generation/rand_static_7/", + "dft rattle static 3/4_mp-22905_1": "dft_ml_data_generation/rand_static_7/", "dft rattle static 4/4_test": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 4/4_test_0": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 4/4_test_1": "dft_ml_data_generation/rand_static_10/", "dft rattle static 4/4_mp-22905": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 4/4_mp-22905_0": "dft_ml_data_generation/rand_static_10/", + "dft rattle static 4/4_mp-22905_1": "dft_ml_data_generation/rand_static_10/", "dft rattle static 1/4_test2": "dft_ml_data_generation/rand_static_1/", "dft rattle static 1/4_test3": "dft_ml_data_generation/rand_static_1/", "dft rattle static 2/4_test2": "dft_ml_data_generation/rand_static_4/", @@ -372,6 +416,72 @@ def ref_paths4_mpid(): "dft rattle static 4/4_test3": "dft_ml_data_generation/rand_static_10/", } +@pytest.fixture(scope="class") +def ref_paths4_mpid_new(): + return { + "tight relax_test": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax_test2": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax_test3": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax_mp-22905": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 1_test": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 2_test": "dft_ml_data_generation/strict_test/tight_relax_2_test/", + "tight relax 1_test2": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 2_test2": "dft_ml_data_generation/strict_test/tight_relax_2_test/", + "tight relax 1_test3": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 2_test3": "dft_ml_data_generation/strict_test/tight_relax_2_test/", + "tight relax 1_mp-22905": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 2_mp-22905": "dft_ml_data_generation/strict_test/tight_relax_2_test/", + "static_test": "dft_ml_data_generation/static/", + "static_test2": "dft_ml_data_generation/static/", + "static_mp-22905": "dft_ml_data_generation/static/", + "static_test3": "dft_ml_data_generation/static/", + "static_test_mp-22905": "dft_ml_data_generation/static/", + "Cl-stat_iso_atom": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom": "Li_iso_atoms/Li-statisoatom/", + "dft phonon static 1/2_test": "dft_ml_data_generation/strict_test/phonon_static_1/", + "dft phonon static 2/2_test": "dft_ml_data_generation/strict_test/phonon_static_2/", + "dft phonon static 1/2_test2": "dft_ml_data_generation/strict_test/phonon_static_1/", + "dft phonon static 1/2_test3": "dft_ml_data_generation/strict_test/phonon_static_1/", + "dft phonon static 2/2_test2": "dft_ml_data_generation/strict_test/phonon_static_2/", + "dft phonon static 2/2_test3": "dft_ml_data_generation/strict_test/phonon_static_2/", + "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/strict_test/phonon_static_1/", + "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/strict_test/phonon_static_2/", + "dft rattle static 1/4_test": "dft_ml_data_generation/strict_test/rand_static_1/", + "dft rattle static 2/4_test": "dft_ml_data_generation/strict_test/rand_static_2/", + "dft rattle static 3/4_test": "dft_ml_data_generation/strict_test/rand_static_3/", + "dft rattle static 4/4_test": "dft_ml_data_generation/strict_test/rand_static_4/", + "dft rattle static 1/4_test2": "dft_ml_data_generation/strict_test/rand_static_5/", + "dft rattle static 2/4_test2": "dft_ml_data_generation/strict_test/rand_static_6/", + "dft rattle static 3/4_test2": "dft_ml_data_generation/strict_test/rand_static_7/", + "dft rattle static 4/4_test2": "dft_ml_data_generation/strict_test/rand_static_8/", + } + +@pytest.fixture(scope="class") +def ref_paths4_mpid_new2(): + return { + "tight relax_test_0": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax_test_1": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 1_test_0": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 1_test_1": "dft_ml_data_generation/strict_test/tight_relax_1_test/", + "tight relax 2_test_0": "dft_ml_data_generation/strict_test/tight_relax_2_test/", + "tight relax 2_test_1": "dft_ml_data_generation/strict_test/tight_relax_2_test/", + "static_test_0": "dft_ml_data_generation/static/", + "static_test_1": "dft_ml_data_generation/static/", + "Cl-stat_iso_atom_0": "Cl_iso_atoms/Cl-statisoatom/", + "Cl-stat_iso_atom_1": "Cl_iso_atoms/Cl-statisoatom/", + "Li-stat_iso_atom_0": "Li_iso_atoms/Li-statisoatom/", + "Li-stat_iso_atom_1": "Li_iso_atoms/Li-statisoatom/", + "dft phonon static 1/2_test_0": "dft_ml_data_generation/strict_test/phonon_static_1/", + "dft phonon static 1/2_test_1": "dft_ml_data_generation/strict_test/phonon_static_1/", + "dft phonon static 2/2_test_0": "dft_ml_data_generation/strict_test/phonon_static_2/", + "dft phonon static 2/2_test_1": "dft_ml_data_generation/strict_test/phonon_static_2/", + "dft rattle static 1/4_test_0": "dft_ml_data_generation/strict_test/rand_static_1/", + "dft rattle static 1/1_test_1": "dft_ml_data_generation/strict_test/rand_static_5/", + "dft rattle static 2/4_test_0": "dft_ml_data_generation/strict_test/rand_static_2/", + "dft rattle static 3/4_test_0": "dft_ml_data_generation/strict_test/rand_static_3/", + "dft rattle static 4/4_test_0": "dft_ml_data_generation/strict_test/rand_static_4/", + } + @pytest.fixture(scope="class") def ref_paths5_mpid(): @@ -397,40 +507,102 @@ def fake_run_vasp_kwargs5_mpid(): def fake_run_vasp_kwargs4_mpid(): return { "tight relax_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax_test_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax_test_1": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax_test2": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 1_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test_0": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test_1": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 1_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test2_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test2_1": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 1_test3": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test3_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test3_1": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 2_test2": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test2_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test2_1": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 2_test3": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test3_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test3_1": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 1_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_mp-22905_0": {"incar_settings": ["NSW", "ISMEAR"]}, "tight relax 2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_mp-22905_0": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 1/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test_1": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 2/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test_0": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test_1": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test_2": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 1/2_test2": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 1/2_test3": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 2/2_test2": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 2/2_test3": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 1/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_mp-22905_0": {"incar_settings": ["NSW", "ISMEAR"]}, "dft phonon static 2/2_mp-22905": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_mp-22905_0": {"incar_settings": ["NSW", "ISMEAR"]}, "dft rattle static 1/4_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, + "dft rattle static 1/4_test_0": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 1/1_test_1": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 1/4_test_1": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, "dft rattle static 2/4_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, + + "dft rattle static 2/4_test_0": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/4_test_1": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, "dft rattle static 3/4_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, + + "dft rattle static 3/4_test_0": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/4_test_1": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, "dft rattle static 4/4_test": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], }, + + "dft rattle static 4/4_test_0": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + + "dft rattle static 4/4_test_1": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, "dft rattle static 1/4_test2": { "incar_settings": ["NSW", "ISMEAR"], "check_inputs": ["incar", "potcar"], @@ -481,6 +653,57 @@ def fake_run_vasp_kwargs4_mpid(): }, } +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs4_mpid_new(): + return {} + +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs4_mpid_new2(): + return {} + +def test_iterative_complete_dft_vs_ml_benchmark_workflow_gap(vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid_new2, fake_run_vasp_kwargs4_mpid_new2, clean_dir): + # first test with just one iteration (more tests need to be added) + path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" + structure = Structure.from_file(path_to_struct) + + complete_workflow = IterativeCompleteDFTvsMLBenchmarkWorkflow( + rms_max=0.5, + max_iterations=2, + complete_dft_vs_ml_benchmark_workflow_0=CompleteDFTvsMLBenchmarkWorkflow( symprec=1e-2, displacements=[0.01], + volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], + supercell_settings={"min_length": 8, "min_atoms": 20}, + apply_data_preprocessing=True), + complete_dft_vs_ml_benchmark_workflow_1=CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, displacements=[0.01], + volume_custom_scale_factors=[0.975], + supercell_settings={"min_length": 8, + "min_atoms": 20}, + apply_data_preprocessing=True, + add_dft_phonon_struct=False, + num_processes_fit=4, + ), + + + ).make( + structure_list=[structure], + mp_ids=["test"], + benchmark_mp_ids=["test"], + benchmark_structures=[structure], + rattle_seed=42, + ) + + + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths4_mpid_new2, fake_run_vasp_kwargs4_mpid_new2) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally( + complete_workflow, + create_folders=True, + ensure_success=True, + store=memory_jobstore, + ) + + print(complete_workflow.output) def test_complete_dft_vs_ml_benchmark_workflow_gap( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir @@ -514,7 +737,8 @@ def test_complete_dft_vs_ml_benchmark_workflow_gap( ) assert complete_workflow.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow.jobs[-1].output.uuid][1].output[0][0]["benchmark_phonon_rmse"] == pytest.approx( + + assert responses[complete_workflow.jobs[-1].output.uuid][1].output["metrics"][0][0]["benchmark_phonon_rmse"] == pytest.approx( 2.502641337594289, abs=1.5 # it's kinda fluctuating because of the little data ) @@ -539,13 +763,13 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( ml_models=["M3GNET"], symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], mp_ids=["test"], benchmark_mp_ids=["mp-22905"], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", benchmark_structures=[structure], fit_kwargs_list=[{ "cutoff": 3.0, @@ -573,7 +797,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_m3gnet( store=memory_jobstore, ) assert complete_workflow_m3gnet.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_m3gnet.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_m3gnet.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 5.2622804443539355, abs=3.0 # bad fit data, fluctuates between 4 and 7 ) @@ -590,14 +814,14 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}}, - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], mp_ids=["test"], benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{ "model": "MACE", "config_type_weights": '{"Default":1.0}', @@ -626,7 +850,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( ) assert complete_workflow_mace.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 5.391879137001022, abs=3.0 # result is so bad because hyperparameter quality is reduced to a minimum to save time @@ -645,8 +869,6 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning( symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}}, - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, use_defaults_fitting=False, ).make( @@ -654,6 +876,8 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning( mp_ids=["test"], benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{ "model": "MACE", "name": "MACE_final", @@ -694,7 +918,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning( ) assert complete_workflow_mace.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.45, abs=0.4 # result is so bad because hyperparameter quality is reduced to a minimum to save time @@ -762,7 +986,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning_mp_settings( ) assert complete_workflow_mace.jobs[5].name == "complete_benchmark_test" - assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.45, abs=0.4 # result is so bad because hyperparameter quality is reduced to a minimum to save time @@ -781,14 +1005,14 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}}, - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], mp_ids=["test"], benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{ "r_max": 4.0, "num_layers": 4, @@ -817,7 +1041,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( ) assert complete_workflow_nequip.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_nequip.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_nequip.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 5.633069137001022, abs=3.0 # result is so bad because hyperparameter quality is reduced to a minimum to save time @@ -826,7 +1050,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_nequip( def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( - vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid_new, fake_run_vasp_kwargs4_mpid_new, clean_dir ): path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" structure = Structure.from_file(path_to_struct) @@ -845,7 +1069,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( ) # automatically use fake VASP and write POTCAR.spec during the test - mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) + mock_vasp(ref_paths4_mpid_new, fake_run_vasp_kwargs4_mpid_new) # run the flow or job and ensure that it finished running successfully responses = run_locally( @@ -856,7 +1080,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_two_mpids( ) assert complete_workflow_two_mpid.jobs[8].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_two_mpid.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_two_mpid.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.7126017685370398, abs=0.5 ) @@ -896,7 +1120,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_hploop( ) assert complete_workflow_hploop.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_hploop.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_hploop.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 2.002641337594289, abs=1.0 # it's kinda fluctuating because of the little data ) @@ -940,7 +1164,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization_hploop( ) assert complete_workflow_sigma_hploop.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_sigma_hploop.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_sigma_hploop.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 1.511743561686686, abs=1.0 # it's kinda fluctuating because of the little data ) @@ -985,7 +1209,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_with_sigma_regularization( ) assert complete_workflow_sigma.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_sigma.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_sigma.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.6205293987404107, abs=0.3 ) @@ -1015,8 +1239,6 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( displacements=[0.01], volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, separated=True, ).make( @@ -1024,6 +1246,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( mp_ids=["test"], benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", + ) # automatically use fake VASP and write POTCAR.spec during the test @@ -1038,7 +1263,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated( ) assert complete_workflow_sep.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_sep.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_sep.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.8709764794814768, abs=0.5 ) @@ -1060,8 +1285,6 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ atomwise_regularization_list=[0.01], n_sparse_list=[3000, 5000], soap_delta_list=[1.0], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, regularization=True, separated=True, @@ -1070,6 +1293,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ mp_ids=["test", "test2", "test3"], benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", + ) # automatically use fake VASP and write POTCAR.spec during the test @@ -1083,7 +1309,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop_three_ store=memory_jobstore, ) - assert responses[complete_workflow_sep_3.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_sep_3.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.8709764794814768, abs=0.5 ) @@ -1107,8 +1333,6 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], hyper_para_loop=True, atomwise_regularization_list=[0.01], n_sparse_list=[3000, 5000], soap_delta_list=[1.0], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, regularization=True, separated=True, @@ -1117,6 +1341,9 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( mp_ids=["test"], benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", + ) # automatically use fake VASP and write POTCAR.spec during the test @@ -1131,7 +1358,7 @@ def test_complete_dft_vs_ml_benchmark_workflow_separated_sigma_reg_hploop( ) assert complete_workflow_sep.jobs[5].name == "complete_benchmark_mp-22905" - assert responses[complete_workflow_sep.jobs[-1].output.uuid][1].output[0][0][ + assert responses[complete_workflow_sep.jobs[-1].output.uuid][1].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx( 0.8709764794814768, abs=0.5 ) @@ -1163,8 +1390,7 @@ def test_add_data_to_dataset_workflow( supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", + apply_data_preprocessing=True, ).make( structure_list=[structure], @@ -1172,6 +1398,8 @@ def test_add_data_to_dataset_workflow( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], dft_references=None, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) @@ -1189,7 +1417,7 @@ def test_add_data_to_dataset_workflow( assert responses[add_data_workflow.jobs[-1].output.uuid][ 1 - ].output[0][0][ + ].output["metrics"][0][0][ "benchmark_phonon_rmse"] == pytest.approx(0.4841808019705598, abs=0.5) def test_add_data_workflow_with_dft_reference( @@ -1215,8 +1443,6 @@ def test_add_data_workflow_with_dft_reference( displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], @@ -1224,6 +1450,8 @@ def test_add_data_workflow_with_dft_reference( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], dft_references=[dft_reference], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) @@ -1265,8 +1493,6 @@ def test_add_data_workflow_add_phonon_false( displacements=[0.01], add_dft_phonon_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], @@ -1274,6 +1500,8 @@ def test_add_data_workflow_add_phonon_false( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], dft_references=None, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) @@ -1302,8 +1530,6 @@ def test_add_data_workflow_add_random_false( displacements=[0.01], add_dft_rattled_struct=False, volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], @@ -1311,6 +1537,8 @@ def test_add_data_workflow_add_random_false( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], dft_references=None, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) @@ -1338,8 +1566,6 @@ def test_add_data_workflow_with_same_mpid( supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], @@ -1347,6 +1573,8 @@ def test_add_data_workflow_with_same_mpid( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], dft_references=None, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) @@ -1451,8 +1679,6 @@ def test_workflow_with_different_makers( phonon_static_energy_maker=test_phonon_static_energy_maker, rattled_bulk_relax_maker=test_rattled_bulk_relax_maker, isolated_atom_maker=test_static_iso_atom_maker, - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make( structure_list=[structure], @@ -1460,6 +1686,8 @@ def test_workflow_with_different_makers( benchmark_mp_ids=["mp-22905"], benchmark_structures=[structure], dft_references=None, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) @@ -1487,28 +1715,26 @@ def test_phonon_dft_ml_data_generation_flow( flow_data_generation = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, supercell_settings={"min_length": 10, "min_atoms": 20}, symprec=1e-2, - volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make(structure_list=structure_list, mp_ids=mp_ids, benchmark_structures=structure_list, benchmark_mp_ids=mp_ids, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) flow_data_generation_without_rattled_structures = CompleteDFTvsMLBenchmarkWorkflow( n_structures=3, supercell_settings={"min_length": 10, "min_atoms": 20}, symprec=1e-2, add_dft_rattled_struct=False, - volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], - pre_xyz_files=["vasp_ref.extxyz"], - pre_database_dir=test_dir / "fitting" / "ref_files", apply_data_preprocessing=True, ).make(structure_list=structure_list, mp_ids=mp_ids, benchmark_structures=structure_list, benchmark_mp_ids=mp_ids, + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", fit_kwargs_list=[{"general": {"two_body": True, "three_body": False, "soap": False}}] # reduce unit test run time ) # automatically use fake VASP and write POTCAR.spec during the test @@ -1530,12 +1756,12 @@ def test_phonon_dft_ml_data_generation_flow( ) counter = 0 counter_wor = 0 - for job, uuid in flow_data_generation.iterflow(): + for _ in flow_data_generation.iterflow(): counter += 1 - for job, uuid in flow_data_generation_without_rattled_structures.iterflow(): + for _ in flow_data_generation_without_rattled_structures.iterflow(): counter_wor += 1 - assert counter == 8 - assert counter_wor == 7 + assert counter == 9 + assert counter_wor == 8 # TODO testing cell_factor_sequence diff --git a/tests/auto/phonons/test_jobs.py b/tests/auto/phonons/test_jobs.py index b0a340b45..31b570f59 100644 --- a/tests/auto/phonons/test_jobs.py +++ b/tests/auto/phonons/test_jobs.py @@ -33,7 +33,7 @@ def relax_maker(): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file "NSW": 200, "NELM": 500, @@ -59,7 +59,7 @@ def static_energy_maker(): "LCHARG": False, # Do not write the CHGCAR file "LWAVE": False, # Do not write the WAVECAR file "LVTOT": False, # Do not write LOCPOT file - "LORBIT": 0, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR + "LORBIT": None, # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR "LOPTICS": False, # No PCDAT file # to be removed "NPAR": 4, @@ -117,6 +117,34 @@ def fake_run_vasp_kwargs(): }, } +def test_get_output(clean_dir,test_dir,memory_jobstore): + from autoplex.auto.phonons.jobs import get_output + from jobflow import run_locally + + input_dict={"metrics": [[{"benchmark_phonon_rmse": 0.12230662063050536, "dft_imaginary_modes": True, + "ml_imaginary_modes": False}], [ + {"benchmark_phonon_rmse": 0.08305510558730159, "dft_imaginary_modes": False, + "ml_imaginary_modes": False}]]} + + job_here=get_output(metrics=input_dict["metrics"]) + + responses=run_locally(job_here) + + responses[job_here.uuid][1].output["rms"] == pytest.approx(0.1223) + + input_dict = {"metrics": [[{"benchmark_phonon_rmse": 0.12230662063050536, "dft_imaginary_modes": True, + "ml_imaginary_modes": False}, {"benchmark_phonon_rmse": 0.15230662063050536, "dft_imaginary_modes": True, + "ml_imaginary_modes": False}], [ + {"benchmark_phonon_rmse": 0.08305510558730159, "dft_imaginary_modes": False, + "ml_imaginary_modes": False}, {"benchmark_phonon_rmse": 0.12230662063050536, "dft_imaginary_modes": True, + "ml_imaginary_modes": False}]]} + + job_here=get_output(metrics=input_dict["metrics"]) + + responses=run_locally(job_here) + + responses[job_here.uuid][1].output["rms"] == pytest.approx(0.1223) + def test_complete_benchmark(clean_dir, test_dir, memory_jobstore): from monty.serialization import loadfn @@ -151,7 +179,7 @@ def test_complete_benchmark(clean_dir, test_dir, memory_jobstore): jobs.append(bm) response = run_locally(Flow(jobs), store=memory_jobstore) - output = response[bm.output.uuid][1].output[0].resolve(store=memory_jobstore) + output = response[bm.output.uuid][1].output["bm_output"][0].resolve(store=memory_jobstore) assert output["benchmark_phonon_rmse"] == approx(4.177584429780592, abs=3.0) # fit results of LiCl got worse with default Si settings and fluctuate a lot more assert output["dft_imaginary_modes"] is False diff --git a/tests/data/phonons/test_flows.py b/tests/data/phonons/test_flows.py index 687602e39..5b8273e74 100644 --- a/tests/data/phonons/test_flows.py +++ b/tests/data/phonons/test_flows.py @@ -104,7 +104,7 @@ def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, relax_maker, c "check_inputs": ["incar", "potcar"], }, } - data_gen_dt_1 = RandomStructuresDataGenerator(n_structures=3, distort_type=1, bulk_relax_maker=relax_maker).make( + data_gen_dt_1 = RandomStructuresDataGenerator(n_structures=10, distort_type=1, bulk_relax_maker=relax_maker).make( structure=structure, mp_id=test_mpid, volume_custom_scale_factors=[1.0], diff --git a/tests/test_data/vasp/dft_ml_data_generation/static/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/static/inputs/INCAR index 5f12927f3..2cad3a3ba 100755 --- a/tests/test_data/vasp/dft_ml_data_generation/static/inputs/INCAR +++ b/tests/test_data/vasp/dft_ml_data_generation/static/inputs/INCAR @@ -11,7 +11,6 @@ LASPH = True LCHARG = False LELF = False LMIXTAU = True -LORBIT = 0 LREAL = False LVTOT = False LWAVE = False @@ -20,4 +19,4 @@ NPAR = 4 NSW = 0 PREC = Accurate SIGMA = 0.05 -LOPTICS = False \ No newline at end of file +LOPTICS = False diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/KPOINTSbak new file mode 100644 index 000000000..0410aa0e1 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1531 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/POSCAR new file mode 100644 index 000000000..88e57f39e --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.1212879173345982 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.1212879173345982 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.1212879173345982 +Li Cl +32 32 +direct + 0.0009880165529995 0.0000000000000000 -0.0000000000000000 Li + 0.5000000000000000 0.0000000000000000 -0.0000000000000000 Li + -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Li + 0.5000000000000000 0.5000000000000000 -0.0000000000000000 Li + 0.0000000000000000 0.0000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li + -0.0000000000000000 0.5000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.5000000000000000 0.5000000000000001 Li + -0.0000000000000000 0.2500000000000000 0.2500000000000000 Li + 0.4999999999999999 0.2500000000000000 0.2500000000000000 Li + -0.0000000000000000 0.7500000000000000 0.2500000000000000 Li + 0.5000000000000000 0.7500000000000000 0.2500000000000001 Li + -0.0000000000000000 0.2500000000000000 0.7500000000000000 Li + 0.4999999999999999 0.2500000000000000 0.7500000000000001 Li + -0.0000000000000000 0.7500000000000000 0.7500000000000001 Li + 0.5000000000000000 0.7500000000000000 0.7500000000000001 Li + 0.2500000000000000 0.0000000000000000 0.2500000000000000 Li + 0.7500000000000000 0.0000000000000000 0.2500000000000000 Li + 0.2500000000000001 0.5000000000000000 0.2500000000000000 Li + 0.7500000000000000 0.5000000000000000 0.2500000000000001 Li + 0.2500000000000000 0.0000000000000000 0.7500000000000000 Li + 0.7500000000000000 0.0000000000000000 0.7500000000000001 Li + 0.2500000000000001 0.5000000000000000 0.7500000000000001 Li + 0.7500000000000000 0.5000000000000000 0.7500000000000001 Li + 0.2500000000000000 0.2500000000000000 -0.0000000000000000 Li + 0.7500000000000000 0.2500000000000000 -0.0000000000000000 Li + 0.2500000000000001 0.7500000000000000 -0.0000000000000000 Li + 0.7500000000000000 0.7500000000000000 0.0000000000000000 Li + 0.2500000000000000 0.2500000000000000 0.5000000000000000 Li + 0.7500000000000000 0.2500000000000000 0.5000000000000001 Li + 0.2500000000000001 0.7500000000000000 0.5000000000000001 Li + 0.7500000000000000 0.7500000000000000 0.5000000000000000 Li + 0.2500000000000000 0.0000000000000000 -0.0000000000000000 Cl + 0.7500000000000000 0.0000000000000000 0.0000000000000000 Cl + 0.2500000000000001 0.5000000000000000 0.0000000000000000 Cl + 0.7500000000000000 0.5000000000000000 -0.0000000000000000 Cl + 0.2500000000000000 0.0000000000000000 0.5000000000000000 Cl + 0.7500000000000000 0.0000000000000000 0.5000000000000001 Cl + 0.2500000000000001 0.5000000000000000 0.5000000000000001 Cl + 0.7500000000000000 0.5000000000000000 0.5000000000000000 Cl + 0.2500000000000000 0.2500000000000000 0.2500000000000001 Cl + 0.7500000000000000 0.2500000000000000 0.2500000000000000 Cl + 0.2500000000000001 0.7500000000000000 0.2500000000000000 Cl + 0.7500000000000000 0.7500000000000000 0.2500000000000000 Cl + 0.2500000000000000 0.2500000000000000 0.7500000000000000 Cl + 0.7500000000000000 0.2500000000000000 0.7500000000000001 Cl + 0.2500000000000001 0.7500000000000000 0.7500000000000001 Cl + 0.7500000000000000 0.7500000000000000 0.7500000000000000 Cl + 0.0000000000000000 0.0000000000000000 0.2500000000000000 Cl + 0.5000000000000000 0.0000000000000000 0.2500000000000001 Cl + -0.0000000000000000 0.5000000000000000 0.2500000000000001 Cl + 0.5000000000000000 0.5000000000000000 0.2500000000000000 Cl + 0.0000000000000000 0.0000000000000000 0.7500000000000000 Cl + 0.5000000000000000 0.0000000000000000 0.7500000000000000 Cl + -0.0000000000000000 0.5000000000000000 0.7500000000000000 Cl + 0.5000000000000000 0.5000000000000000 0.7500000000000001 Cl + -0.0000000000000000 0.2500000000000000 -0.0000000000000000 Cl + 0.4999999999999999 0.2500000000000000 0.0000000000000000 Cl + -0.0000000000000000 0.7500000000000000 0.0000000000000000 Cl + 0.5000000000000000 0.7500000000000000 0.0000000000000000 Cl + -0.0000000000000000 0.2500000000000000 0.5000000000000000 Cl + 0.4999999999999999 0.2500000000000000 0.5000000000000001 Cl + -0.0000000000000000 0.7500000000000000 0.5000000000000001 Cl + 0.5000000000000000 0.7500000000000000 0.5000000000000000 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/CONTCAR.gz new file mode 100644 index 000000000..196a873eb Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/INCAR.gz new file mode 100644 index 000000000..f9d0811c0 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/INCAR.orig.gz new file mode 100644 index 000000000..d1309ba82 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..1667c0558 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..8fd6d3ae9 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/OUTCAR.gz new file mode 100644 index 000000000..667ef2946 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POSCAR.gz new file mode 100644 index 000000000..7e3a0f51f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..c93f6e690 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/custodian.json.gz new file mode 100644 index 000000000..1eefa9a53 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/phonon_info.json new file mode 100644 index 000000000..caffb4a9e --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 0, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060643958667299, -0.0, 3e-16], [8e-16, 5.060643958667299, 3e-16], [-0.0, 0.0, 5.060643958667299]], "pbc": [true, true, true], "a": 5.060643958667299, "b": 5.060643958667299, "c": 5.060643958667299, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 129.6036852755536}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5303219793336496, 2.5303219793336496], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5303219793336496, 0.0, 2.5303219793336496], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.53032197933365, 2.5303219793336496, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5303219793336496, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.53032197933365, 2.5303219793336496, 2.53032197933365], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5303219793336496], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5303219793336496, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": [[2, 0, 0], [0, 2, 0], [0, 0, 2]], "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.121287917334598, 0.0, 6e-16], [1.6e-15, 10.121287917334598, 6e-16], [0.0, 0.0, 10.121287917334598]], "pbc": [true, true, true], "a": 10.121287917334598, "b": 10.121287917334598, "c": 10.121287917334598, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1036.8294822044288}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0009880165529994587, 0.0, -3.805842736771677e-36], "xyz": [0.01, 0.0, 5.928099317996752e-19], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, -2.225899838939512e-34], "xyz": [5.060643958667299, 0.0, 3e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, -2.225899838939512e-34], "xyz": [8e-16, 5.060643958667299, 3e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, -4.451799677879024e-34], "xyz": [5.0606439586673, 5.060643958667299, 6e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [5.060643958667299, 0.0, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, 0.5], "xyz": [8e-16, 5.060643958667299, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5000000000000001], "xyz": [5.0606439586673, 5.060643958667299, 5.060643958667301], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, 0.25], "xyz": [4e-16, 2.5303219793336496, 2.5303219793336496], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49999999999999994, 0.25, 0.25], "xyz": [5.060643958667298, 2.5303219793336496, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 0.25], "xyz": [1.2e-15, 7.590965938000949, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.75, 0.25000000000000006], "xyz": [5.0606439586673, 7.590965938000949, 2.530321979333651], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, 0.75], "xyz": [4e-16, 2.5303219793336496, 7.590965938000949], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49999999999999994, 0.25, 0.7500000000000001], "xyz": [5.060643958667298, 2.5303219793336496, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 0.7500000000000001], "xyz": [1.2e-15, 7.590965938000949, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.75, 0.7500000000000001], "xyz": [5.0606439586673, 7.590965938000949, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.0, 0.25], "xyz": [2.5303219793336496, 0.0, 2.5303219793336496], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.0, 0.25], "xyz": [7.590965938000949, 0.0, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.5, 0.25], "xyz": [2.530321979333651, 5.060643958667299, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.5, 0.25000000000000006], "xyz": [7.5909659380009495, 5.060643958667299, 2.530321979333651], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.0, 0.75], "xyz": [2.5303219793336496, 0.0, 7.590965938000949], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.0, 0.7500000000000001], "xyz": [7.590965938000949, 0.0, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.5, 0.7500000000000001], "xyz": [2.530321979333651, 5.060643958667299, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.5, 0.7500000000000001], "xyz": [7.5909659380009495, 5.060643958667299, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, -2.225899838939512e-34], "xyz": [2.53032197933365, 2.5303219793336496, 3e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, -4.451799677879024e-34], "xyz": [7.590965938000949, 2.5303219793336496, 6e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.75, -4.451799677879024e-34], "xyz": [2.5303219793336513, 7.590965938000949, 6.000000000000001e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 4.2035277506462515e-33], "xyz": [7.5909659380009495, 7.590965938000949, 9e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.5], "xyz": [2.53032197933365, 2.5303219793336496, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.5000000000000001], "xyz": [7.590965938000949, 2.5303219793336496, 5.060643958667301], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.75, 0.5000000000000001], "xyz": [2.5303219793336513, 7.590965938000949, 5.060643958667301], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.5], "xyz": [7.5909659380009495, 7.590965938000949, 5.0606439586673], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.0, -1.112949919469756e-34], "xyz": [2.5303219793336496, 0.0, 1.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.0, 2.1017638753231258e-33], "xyz": [7.590965938000949, 0.0, 4.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.5, 2.1017638753231258e-33], "xyz": [2.530321979333651, 5.060643958667299, 4.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.5, -9.155099632938085e-33], "xyz": [7.5909659380009495, 5.060643958667299, 7.499999999999999e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.0, 0.5], "xyz": [2.5303219793336496, 0.0, 5.060643958667299], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.0, 0.5000000000000001], "xyz": [7.590965938000949, 0.0, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.5, 0.5000000000000001], "xyz": [2.530321979333651, 5.060643958667299, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.5, 0.5], "xyz": [7.5909659380009495, 5.060643958667299, 5.0606439586673], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.25, 0.25000000000000006], "xyz": [2.53032197933365, 2.5303219793336496, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [7.590965938000949, 2.5303219793336496, 2.53032197933365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.75, 0.25], "xyz": [2.5303219793336513, 7.590965938000949, 2.53032197933365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [7.5909659380009495, 7.590965938000949, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.53032197933365, 2.5303219793336496, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.25, 0.7500000000000001], "xyz": [7.590965938000949, 2.5303219793336496, 7.59096593800095], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.75, 0.7500000000000001], "xyz": [2.5303219793336513, 7.590965938000949, 7.59096593800095], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.5909659380009495, 7.590965938000949, 7.5909659380009495], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 2.5303219793336496], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.25000000000000006], "xyz": [5.060643958667299, 0.0, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, 0.25000000000000006], "xyz": [8e-16, 5.060643958667299, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.25], "xyz": [5.0606439586673, 5.060643958667299, 2.53032197933365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [5.060643958667299, 0.0, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, 0.75], "xyz": [8e-16, 5.060643958667299, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.7500000000000001], "xyz": [5.0606439586673, 5.060643958667299, 7.59096593800095], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, -1.112949919469756e-34], "xyz": [4e-16, 2.5303219793336496, 1.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49999999999999994, 0.25, 2.1017638753231258e-33], "xyz": [5.060643958667298, 2.5303219793336496, 4.499999999999999e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 2.1017638753231258e-33], "xyz": [1.2e-15, 7.590965938000949, 4.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.75, 3.170852011140224e-33], "xyz": [5.0606439586673, 7.590965938000949, 7.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, 0.5], "xyz": [4e-16, 2.5303219793336496, 5.060643958667299], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49999999999999994, 0.25, 0.5000000000000001], "xyz": [5.060643958667298, 2.5303219793336496, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 0.5000000000000001], "xyz": [1.2e-15, 7.590965938000949, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.75, 0.5], "xyz": [5.0606439586673, 7.590965938000949, 5.0606439586673], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/vasprun.xml.gz new file mode 100644 index 000000000..4967a8b61 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_1/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/KPOINTSbak new file mode 100644 index 000000000..0410aa0e1 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1531 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/POSCAR new file mode 100644 index 000000000..3c6f9af64 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.1212879173345982 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.1212879173345982 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.1212879173345982 +Li Cl +32 32 +direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 Li + 0.5000000000000000 0.0000000000000000 -0.0000000000000000 Li + -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Li + 0.5000000000000000 0.5000000000000000 -0.0000000000000000 Li + 0.0000000000000000 0.0000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li + -0.0000000000000000 0.5000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.5000000000000000 0.5000000000000001 Li + -0.0000000000000000 0.2500000000000000 0.2500000000000000 Li + 0.4999999999999999 0.2500000000000000 0.2500000000000000 Li + -0.0000000000000000 0.7500000000000000 0.2500000000000000 Li + 0.5000000000000000 0.7500000000000000 0.2500000000000001 Li + -0.0000000000000000 0.2500000000000000 0.7500000000000000 Li + 0.4999999999999999 0.2500000000000000 0.7500000000000001 Li + -0.0000000000000000 0.7500000000000000 0.7500000000000001 Li + 0.5000000000000000 0.7500000000000000 0.7500000000000001 Li + 0.2500000000000000 0.0000000000000000 0.2500000000000000 Li + 0.7500000000000000 0.0000000000000000 0.2500000000000000 Li + 0.2500000000000001 0.5000000000000000 0.2500000000000000 Li + 0.7500000000000000 0.5000000000000000 0.2500000000000001 Li + 0.2500000000000000 0.0000000000000000 0.7500000000000000 Li + 0.7500000000000000 0.0000000000000000 0.7500000000000001 Li + 0.2500000000000001 0.5000000000000000 0.7500000000000001 Li + 0.7500000000000000 0.5000000000000000 0.7500000000000001 Li + 0.2500000000000000 0.2500000000000000 -0.0000000000000000 Li + 0.7500000000000000 0.2500000000000000 -0.0000000000000000 Li + 0.2500000000000001 0.7500000000000000 -0.0000000000000000 Li + 0.7500000000000000 0.7500000000000000 0.0000000000000000 Li + 0.2500000000000000 0.2500000000000000 0.5000000000000000 Li + 0.7500000000000000 0.2500000000000000 0.5000000000000001 Li + 0.2500000000000001 0.7500000000000000 0.5000000000000001 Li + 0.7500000000000000 0.7500000000000000 0.5000000000000000 Li + 0.2509880165529995 0.0000000000000000 0.0000000000000000 Cl + 0.7500000000000000 0.0000000000000000 0.0000000000000000 Cl + 0.2500000000000001 0.5000000000000000 0.0000000000000000 Cl + 0.7500000000000000 0.5000000000000000 -0.0000000000000000 Cl + 0.2500000000000000 0.0000000000000000 0.5000000000000000 Cl + 0.7500000000000000 0.0000000000000000 0.5000000000000001 Cl + 0.2500000000000001 0.5000000000000000 0.5000000000000001 Cl + 0.7500000000000000 0.5000000000000000 0.5000000000000000 Cl + 0.2500000000000000 0.2500000000000000 0.2500000000000001 Cl + 0.7500000000000000 0.2500000000000000 0.2500000000000000 Cl + 0.2500000000000001 0.7500000000000000 0.2500000000000000 Cl + 0.7500000000000000 0.7500000000000000 0.2500000000000000 Cl + 0.2500000000000000 0.2500000000000000 0.7500000000000000 Cl + 0.7500000000000000 0.2500000000000000 0.7500000000000001 Cl + 0.2500000000000001 0.7500000000000000 0.7500000000000001 Cl + 0.7500000000000000 0.7500000000000000 0.7500000000000000 Cl + 0.0000000000000000 0.0000000000000000 0.2500000000000000 Cl + 0.5000000000000000 0.0000000000000000 0.2500000000000001 Cl + -0.0000000000000000 0.5000000000000000 0.2500000000000001 Cl + 0.5000000000000000 0.5000000000000000 0.2500000000000000 Cl + 0.0000000000000000 0.0000000000000000 0.7500000000000000 Cl + 0.5000000000000000 0.0000000000000000 0.7500000000000000 Cl + -0.0000000000000000 0.5000000000000000 0.7500000000000000 Cl + 0.5000000000000000 0.5000000000000000 0.7500000000000001 Cl + -0.0000000000000000 0.2500000000000000 -0.0000000000000000 Cl + 0.4999999999999999 0.2500000000000000 0.0000000000000000 Cl + -0.0000000000000000 0.7500000000000000 0.0000000000000000 Cl + 0.5000000000000000 0.7500000000000000 0.0000000000000000 Cl + -0.0000000000000000 0.2500000000000000 0.5000000000000000 Cl + 0.4999999999999999 0.2500000000000000 0.5000000000000001 Cl + -0.0000000000000000 0.7500000000000000 0.5000000000000001 Cl + 0.5000000000000000 0.7500000000000000 0.5000000000000000 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/CONTCAR.gz new file mode 100644 index 000000000..b56269495 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/INCAR.gz new file mode 100644 index 000000000..426cbea8f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/INCAR.orig.gz new file mode 100644 index 000000000..bd4f3c68b Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..677dd4ca5 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..518277594 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/OUTCAR.gz new file mode 100644 index 000000000..cd754af7f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POSCAR.gz new file mode 100644 index 000000000..dd4f25152 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..66afb2214 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/custodian.json.gz new file mode 100644 index 000000000..289e28720 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/phonon_info.json new file mode 100644 index 000000000..afd010adc --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 1, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060643958667299, -0.0, 3e-16], [8e-16, 5.060643958667299, 3e-16], [-0.0, 0.0, 5.060643958667299]], "pbc": [true, true, true], "a": 5.060643958667299, "b": 5.060643958667299, "c": 5.060643958667299, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 129.6036852755536}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5303219793336496, 2.5303219793336496], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5303219793336496, 0.0, 2.5303219793336496], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.53032197933365, 2.5303219793336496, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5303219793336496, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.53032197933365, 2.5303219793336496, 2.53032197933365], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5303219793336496], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5303219793336496, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": [[2, 0, 0], [0, 2, 0], [0, 0, 2]], "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.121287917334598, 0.0, 6e-16], [1.6e-15, 10.121287917334598, 6e-16], [0.0, 0.0, 10.121287917334598]], "pbc": [true, true, true], "a": 10.121287917334598, "b": 10.121287917334598, "c": 10.121287917334598, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1036.8294822044288}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, -2.225899838939512e-34], "xyz": [5.060643958667299, 0.0, 3e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, -2.225899838939512e-34], "xyz": [8e-16, 5.060643958667299, 3e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, -4.451799677879024e-34], "xyz": [5.0606439586673, 5.060643958667299, 6e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [5.060643958667299, 0.0, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, 0.5], "xyz": [8e-16, 5.060643958667299, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5000000000000001], "xyz": [5.0606439586673, 5.060643958667299, 5.060643958667301], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, 0.25], "xyz": [4e-16, 2.5303219793336496, 2.5303219793336496], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49999999999999994, 0.25, 0.25], "xyz": [5.060643958667298, 2.5303219793336496, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 0.25], "xyz": [1.2e-15, 7.590965938000949, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.75, 0.25000000000000006], "xyz": [5.0606439586673, 7.590965938000949, 2.530321979333651], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, 0.75], "xyz": [4e-16, 2.5303219793336496, 7.590965938000949], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49999999999999994, 0.25, 0.7500000000000001], "xyz": [5.060643958667298, 2.5303219793336496, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 0.7500000000000001], "xyz": [1.2e-15, 7.590965938000949, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.75, 0.7500000000000001], "xyz": [5.0606439586673, 7.590965938000949, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.0, 0.25], "xyz": [2.5303219793336496, 0.0, 2.5303219793336496], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.0, 0.25], "xyz": [7.590965938000949, 0.0, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.5, 0.25], "xyz": [2.530321979333651, 5.060643958667299, 2.53032197933365], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.5, 0.25000000000000006], "xyz": [7.5909659380009495, 5.060643958667299, 2.530321979333651], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.0, 0.75], "xyz": [2.5303219793336496, 0.0, 7.590965938000949], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.0, 0.7500000000000001], "xyz": [7.590965938000949, 0.0, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.5, 0.7500000000000001], "xyz": [2.530321979333651, 5.060643958667299, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.5, 0.7500000000000001], "xyz": [7.5909659380009495, 5.060643958667299, 7.59096593800095], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, -2.225899838939512e-34], "xyz": [2.53032197933365, 2.5303219793336496, 3e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, -4.451799677879024e-34], "xyz": [7.590965938000949, 2.5303219793336496, 6e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.75, -4.451799677879024e-34], "xyz": [2.5303219793336513, 7.590965938000949, 6.000000000000001e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 4.2035277506462515e-33], "xyz": [7.5909659380009495, 7.590965938000949, 9e-16], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.5], "xyz": [2.53032197933365, 2.5303219793336496, 5.060643958667299], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.5000000000000001], "xyz": [7.590965938000949, 2.5303219793336496, 5.060643958667301], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000000000000006, 0.75, 0.5000000000000001], "xyz": [2.5303219793336513, 7.590965938000949, 5.060643958667301], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.5], "xyz": [7.5909659380009495, 7.590965938000949, 5.0606439586673], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25098801655299946, 0.0, 2.3661853551303452e-33], "xyz": [2.54032197933365, 0.0, 1.505928099317997e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.0, 2.1017638753231258e-33], "xyz": [7.590965938000949, 0.0, 4.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.5, 2.1017638753231258e-33], "xyz": [2.530321979333651, 5.060643958667299, 4.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.5, -9.155099632938085e-33], "xyz": [7.5909659380009495, 5.060643958667299, 7.499999999999999e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.0, 0.5], "xyz": [2.5303219793336496, 0.0, 5.060643958667299], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.0, 0.5000000000000001], "xyz": [7.590965938000949, 0.0, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.5, 0.5000000000000001], "xyz": [2.530321979333651, 5.060643958667299, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.5, 0.5], "xyz": [7.5909659380009495, 5.060643958667299, 5.0606439586673], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.25, 0.25000000000000006], "xyz": [2.53032197933365, 2.5303219793336496, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [7.590965938000949, 2.5303219793336496, 2.53032197933365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.75, 0.25], "xyz": [2.5303219793336513, 7.590965938000949, 2.53032197933365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [7.5909659380009495, 7.590965938000949, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.53032197933365, 2.5303219793336496, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.25, 0.7500000000000001], "xyz": [7.590965938000949, 2.5303219793336496, 7.59096593800095], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25000000000000006, 0.75, 0.7500000000000001], "xyz": [2.5303219793336513, 7.590965938000949, 7.59096593800095], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.5909659380009495, 7.590965938000949, 7.5909659380009495], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 2.5303219793336496], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.25000000000000006], "xyz": [5.060643958667299, 0.0, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, 0.25000000000000006], "xyz": [8e-16, 5.060643958667299, 2.5303219793336504], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.25], "xyz": [5.0606439586673, 5.060643958667299, 2.53032197933365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [5.060643958667299, 0.0, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-4.3138710731790275e-33, 0.5, 0.75], "xyz": [8e-16, 5.060643958667299, 7.590965938000949], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.7500000000000001], "xyz": [5.0606439586673, 5.060643958667299, 7.59096593800095], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, -1.112949919469756e-34], "xyz": [4e-16, 2.5303219793336496, 1.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49999999999999994, 0.25, 2.1017638753231258e-33], "xyz": [5.060643958667298, 2.5303219793336496, 4.499999999999999e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 2.1017638753231258e-33], "xyz": [1.2e-15, 7.590965938000949, 4.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.75, 3.170852011140224e-33], "xyz": [5.0606439586673, 7.590965938000949, 7.5e-16], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-2.1569355365895137e-33, 0.25, 0.5], "xyz": [4e-16, 2.5303219793336496, 5.060643958667299], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49999999999999994, 0.25, 0.5000000000000001], "xyz": [5.060643958667298, 2.5303219793336496, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-3.078307877293865e-34, 0.75, 0.5000000000000001], "xyz": [1.2e-15, 7.590965938000949, 5.060643958667301], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.75, 0.5], "xyz": [5.0606439586673, 7.590965938000949, 5.0606439586673], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/vasprun.xml.gz new file mode 100644 index 000000000..12df14d82 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/phonon_static_2/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/POSCAR new file mode 100644 index 000000000..2a3125833 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.2056952920104589 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.2056952920104589 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.2056952920104589 +Li Cl +32 32 +direct + 0.0004948843122119 -0.0001377549505561 0.0006453025241224 Li + 0.5015174191804227 -0.0002332907792129 -0.0002332744219200 Li + 0.0015733951676245 0.5007646075832588 -0.0004677448934685 Li + 0.5005405613115228 0.4995382894874567 -0.0004640140559213 Li + 0.0002410709089307 -0.0019062319287783 0.4982814365767711 Li + 0.4994397838767291 -0.0010090999608827 0.5003130896796739 Li + -0.0009046790137989 0.4985928990715636 0.5014602494786081 Li + 0.4997750554347955 0.5000672794381422 0.4985805004308113 Li + -0.0005423772779041 0.2501105139629796 0.2488532465574620 Li + 0.5003743139877960 0.2494015739975470 0.2497093808181872 Li + -0.0005994899906542 0.7518454545935698 0.2499865524975668 Li + 0.4989461855628190 0.7508195147463018 0.2487836538049672 Li + 0.0002080941642863 0.2480475490872584 0.7486767068437373 Li + 0.5001961360205334 0.2507357461496053 0.7501707369791208 Li + -0.0001152222467212 0.7497000055376056 0.7485269247234907 Li + 0.4992828076192081 0.7495410581720641 0.7510532279031605 Li + 0.2503423524372431 -0.0017565453075965 0.2503228900793757 Li + 0.7496163363207318 -0.0006744282934393 0.2506094229400637 Li + 0.2510272014326310 0.5009278493846641 0.2491638740626607 Li + 0.7496919267288380 0.5003300430930290 0.2509719513252056 Li + 0.2495225909878184 -0.0001849750292301 0.7488977406434509 Li + 0.7488082000707393 0.0008095325658274 0.7513512437881318 Li + 0.2499282551558588 0.5009998359920782 0.7503603037973487 Li + 0.7493572567962546 0.5003600642634888 0.7515323706073963 Li + 0.2499643059401132 0.2515588796791275 -0.0026100942486706 Li + 0.7508188747051339 0.2500867263963267 -0.0002979058399777 Li + 0.2500914227398364 0.7480197530726413 -0.0002188626405463 Li + 0.7503557970077224 0.7514724496441665 -0.0005163609672794 Li + 0.2491944847994165 0.2495000913746740 0.5009120298760764 Li + 0.7503275400264044 0.2494721913750814 0.5005113766118344 Li + 0.2500967199262374 0.7509650766079671 0.4993005331931988 Li + 0.7496735449250359 0.7496093363305653 0.4985418764814181 Li + 0.2502950294022401 0.0002600935730114 0.0000050946192255 Cl + 0.7497662770600547 -0.0014101566705079 -0.0004190957112454 Cl + 0.2496585480063973 0.4992006782327923 -0.0001606915526839 Cl + 0.7504025623774983 0.5018792373979390 0.0001739346871978 Cl + 0.2502566016031555 -0.0000741716651269 0.4980882973287178 Cl + 0.7499735837987779 0.0000600083284125 0.5024541677970291 Cl + 0.2498083476720464 0.5003004364747923 0.4999654161046710 Cl + 0.7488356272448885 0.5011386127798306 0.5007491629933527 Cl + 0.2507881178715702 0.2490939626294682 0.2513976265695950 Cl + 0.7486033132037253 0.2505846951762324 0.2521823862260376 Cl + 0.2490131127027256 0.7494357884495082 0.2500992842603204 Cl + 0.7494983790953160 0.7484550490439962 0.2500683103962800 Cl + 0.2489416096973673 0.2504718477677408 0.7490839628244305 Cl + 0.7515442246156075 0.2492196321274205 0.7496791249233161 Cl + 0.2508105203086118 0.7487736700535471 0.7502266219969973 Cl + 0.7513023273828502 0.7483984385584639 0.7501839536875219 Cl + 0.0002589254143609 0.0007789427215340 0.2487676060807169 Cl + 0.4986844078051525 0.0005200187897792 0.2502958906140674 Cl + 0.0002495700619882 0.5003451719320550 0.2493224804153752 Cl + 0.5002313980998556 0.5002919928262510 0.2492882801747354 Cl + 0.0018589012012095 0.0004720873720775 0.7488130851350323 Cl + 0.5006541349367020 -0.0009710910491916 0.7507841850698520 Cl + 0.0011543274391778 0.4991823409858572 0.7509598271565892 Cl + 0.5004112602869936 0.5008190317799671 0.7518898054040504 Cl + -0.0002444841329301 0.2492490405175170 -0.0008862375554212 Cl + 0.4991871950712034 0.2499231823248795 0.0003398952081260 Cl + 0.0002756715005838 0.7508241359961069 0.0000129539943254 Cl + 0.5014481794160479 0.7497363181336887 0.0027101483598702 Cl + 0.0006233624574517 0.2491460001185939 0.4989330525531777 Cl + 0.5004806950394534 0.2497773604272185 0.5007113701940960 Cl + 0.0004714942687461 0.7499274393811191 0.4991563257776911 Cl + 0.4984907333073761 0.7495551299603475 0.5008532439145100 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/CONTCAR.gz new file mode 100644 index 000000000..0f0db9182 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/INCAR.gz new file mode 100644 index 000000000..643e60031 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/INCAR.orig.gz new file mode 100644 index 000000000..447baa459 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..656a4f834 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..18392c15a Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/OUTCAR.gz new file mode 100644 index 000000000..075749621 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POSCAR.gz new file mode 100644 index 000000000..5fd5b86d8 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..7b45f0915 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/custodian.json.gz new file mode 100644 index 000000000..c6e8348f4 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/phonon_info.json new file mode 100644 index 000000000..3db690fa0 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 0, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.914277122294074, 0.0, 5.849999999999999e-16], [1.56e-15, 9.914277122294074, 5.849999999999999e-16], [0.0, 0.0, 9.914277122294074]], "pbc": [true, true, true], "a": 9.914277122294074, "b": 9.914277122294074, "c": 9.914277122294074, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 974.5029591140848}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0014607578832052136, -0.001773447870117202, -0.0008654926754670251], "xyz": [0.014482358462672165, -0.01758245364628413, -0.008580734231895816], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.500623570381378, 0.0004958913661313334, -0.0005155926785587377], "xyz": [4.963320810713272, 0.004916404426379033, -0.005111728697456922], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0005377608790632933, 0.5023054373247986, -0.0010339795845306992], "xyz": [0.005331510380562742, 4.97999530567317, -0.010251160139831548], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5005509949248501, 0.49986017709866243, 0.00025591074699394406], "xyz": [4.962601277524979, 4.955752318155133, 0.0025371700642718314], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-4.1599642715565115e-05, -0.0014004872571664437, 0.49994447685174254], "xyz": [-0.0004124303860705367, -0.01388481877378965, 4.95658808926851], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4991265607924403, -0.0011072617346150038, 0.5001056901954236], "xyz": [4.948479042793813, -0.010977699683885185, 4.958186403033576], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.001444315131365916, 0.4996540855168854, 0.5009739258415771], "xyz": [-0.014319340464283483, 4.953709069100824, 4.966794331836995], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4985988521650704, 0.5013084650283588, 0.49957667548521817], "xyz": [4.943247193222243, 4.970111046043017, 4.95294160459483], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0005867725031960752, 0.2511737174029534, 0.2498605839816719], "xyz": [0.005817425204428467, 2.490205840169658, 2.477187071532527], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49940722955419964, 0.2508944881890652, 0.24966943726572624], "xyz": [4.951261670677466, 2.4874374843625295, 2.4752919900196257], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0017025425704116392, 0.7486445538839018, 0.2501778778023534], "xyz": [0.016879478855565032, 7.422269573301221, 2.4803328103999553], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49868850241165597, 0.7493217197683341, 0.25095733443705215], "xyz": [4.944136010610975, 7.4289831835372455, 2.4880605594811698], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0004684400272501829, 0.2504993496802607, 0.7518581203965152], "xyz": [-0.00464424424533291, 2.483519971684552, 7.454129762258194], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4995352087531627, 0.2507062749258387, 0.7505021801350581], "xyz": [4.952530491921875, 2.485571485912811, 7.440686594744832], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.000443671130234559, 0.7496381700525478, 0.7491678073710633], "xyz": [-0.004398678536305674, 7.43212055935037, 7.4274572533781456], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5002708448287647, 0.7495558432620952, 0.7487119489703101], "xyz": [4.959823791836551, 7.4313043487352335, 7.422937746864554], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25133944143146425, -0.0011680532362395764, 0.24757707514593927], "xyz": [2.491848874114137, -0.011580403477671588, 2.4545477321238662], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7497717172817878, 0.0012207832455027492, 0.24981213606373473], "xyz": [7.433444583589969, 0.012103183402167816, 2.4767067454481], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25037792711292506, 0.498667522702854, 0.24981349597347785], "xyz": [2.4823161547030868, 4.943928011963966, 2.4767202279701546], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7497981428245332, 0.4997052666661848, 0.25024226597789095], "xyz": [7.433706573743854, 4.954216493198415, 2.4809711726156336], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25090963539588196, -0.000847614890941296, 0.7490801380981436], "xyz": [2.4875876579685396, -0.008403488921775077, 7.42658807591131], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7509059116293555, -0.00027877249944534017, 0.7484574952851808], "xyz": [7.4446893006622945, -0.0027638278135756734, 7.420415022515392], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25116882817754793, 0.5010474286070057, 0.7497087752035765], "xyz": [2.4901573670340755, 4.967523058622709, 7.432820558383929], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7492299484652422, 0.5007737045093688, 0.7514404720161267], "xyz": [7.428073337406519, 4.964809282063687, 7.449989080475346], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2512605097864448, 0.24955293550989435, -0.001526071411200592], "xyz": [2.4910663239116966, 2.474136959327074, -0.015129894879052768], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7500888835078195, 0.25029131164823604, -0.0013668529123498235], "xyz": [7.43658905744868, 2.4814574249830827, -0.013551358558450298], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24882789264992417, 0.7495954293276097, 0.0015865322210150083], "xyz": [2.4669486834877903, 7.431696815958925, 0.015729320102592086], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7486973514940379, 0.7496448184347669, 0.0009005752374184585], "xyz": [7.422793023439506, 7.432186473254105, 0.008928552473243253], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2495942118660672, 0.2496987819096424, 0.50072107415012], "xyz": [2.4745461845607704, 2.475582920951465, 4.96428749009705], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.748369135491316, 0.2518178839515612, 0.49984243036037695], "xyz": [7.419538999032548, 2.496592285845467, 4.955576372073755], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25034125611784136, 0.7490583024478649, 0.498649309346641], "xyz": [2.4819525882954774, 7.426371591223302, 4.943747439703144], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7499301480155564, 0.748648200715277, 0.499949683482408], "xyz": [7.4350153097892395, 7.422305728998093, 4.956639709247802], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24935114170911077, -0.0006770795633191397, 6.883062777955954e-05], "xyz": [2.4721363196645445, -0.006712754424587809, 0.0006824059183081716], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7507920694447879, -0.0012946175918622414, -0.0003728121049060433], "xyz": [7.443560637696285, -0.012835197573119267, -0.003696162522583845], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25053942597754136, 0.5009584981706641, 5.1979496716374654e-05], "xyz": [2.4839172992018286, 4.966641377632213, 0.0005153391351239528], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7500462889957059, 0.4992178401064776, 0.00016083881969916885], "xyz": [7.4361667636516975, 4.9493840112087115, 0.0015946006305209818], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25002594465322553, 0.000895206911861805, 0.5009310889336857], "xyz": [2.478826503055438, 0.00887532940599102, 4.966369634861098], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7504924158176745, -0.000748280224530501, 0.499657499784197], "xyz": [7.440589788596381, -0.007418657511127819, 4.95374291909312], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2531132765905402, 0.4991594155203232, 0.4979990637466246], "xyz": [2.509435167450486, 4.948804773670822, 4.937300724627028], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.748864274072883, 0.4987756534851449, 0.500271741517499], "xyz": [7.4244479401441446, 4.945000050505048, 4.959832681857155], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2501940261398818, 0.25081046826260367, 0.24885086719975838], "xyz": [2.4804929094932757, 2.4866044875277953, 2.4671764595416055], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7508939125573639, 0.24983614846047383, 0.2512356927895676], "xyz": [7.44457033853736, 2.4769448110037415, 2.4908202813273124], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24935806719189846, 0.7493716410686109, 0.24986975011753448], "xyz": [2.4722049808201088, 7.429478117142495, 2.4772779471436097], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7484483776644344, 0.7503176000925579, 0.2506116438953864], "xyz": [7.420324627896617, 7.438856617052241, 2.4846332876525397], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25029482376141954, 0.25100766957506393, 0.7507589639751318], "xyz": [2.481492245046469, 2.4885595959884066, 7.44323242089585], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7503679184313488, 0.2503064942956334, 0.7506397338526858], "xyz": [7.439355487007346, 2.4816079499568304, 7.442050340420596], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2501445612580121, 0.7489763745844479, 0.7519232940525381], "xyz": [2.480002500946599, 7.425559335681348, 7.454775911945079], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7500125131174079, 0.750289055703447, 0.7510477914841377], "xyz": [7.435831900234202, 7.438573620068308, 7.446095936860677], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00010093654406986137, -0.0013322762770483273, 0.25068907103296084], "xyz": [0.001000712869675252, -0.013208556214115352, 2.485400921751238], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5003827302735478, -0.0008629486431668265, 0.2506132720860844], "xyz": [4.960933055142082, -0.00855551199066358, 2.484649429986327], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00020796881155297364, 0.4984417970278219, 0.25022381126120585], "xyz": [0.0020618604305311116, 4.941690105068081, 2.4807882074402037], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49954309767505206, 0.499871426776169, 0.248723708876973], "xyz": [4.952608704879683, 4.9558638505754695, 2.4659157766911055], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.000439925608409606, 0.001241976951499801, 0.752447917660347], "xyz": [-0.004361544394966656, 0.012313303676671012, 7.4599771757777935], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4980410634361265, 0.0019169066325120953, 0.7505114409169591], "xyz": [4.9377171211878, 0.01900474357228844, 7.440778408702968], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0011608618686593057, 0.4998550316187066, 0.7491599633166747], "xyz": [0.011509106266593284, 4.9557013044409235, 7.427379485249175], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.50058564771737, 0.4998051510268035, 0.7495361416221603], "xyz": [4.962944834913083, 4.955206774429772, 7.431109021217155], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.00010349361589731639, 0.24940073096270887, 0.0004587711577123108], "xyz": [-0.0010260643883938652, 2.472627961267004, 0.004548384393275675], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4981097641100854, 0.24977472224531122, 0.0009716002655813718], "xyz": [4.938398238707918, 2.4763358144840457, 0.009632714285068678], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [7.183699909077724e-05, 0.7508131079814739, 0.0010867678537983413], "xyz": [0.0007122119166211242, 7.443769219579237, 0.010774517670157965], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5000978398529539, 0.7500701891649088, 0.0017088400354661826], "xyz": [4.958108572562827, 7.4364037165524435, 0.0169419136692833], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.001045610590335783, 0.24951753447271482, 0.5001076163086591], "xyz": [-0.010366473154594066, 2.4737859836340594, 4.958205499053961], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5002926872459683, 0.24895913219186616, 0.4993761119689015], "xyz": [4.960040343613728, 2.468249828676005, 4.950953162313445], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.001358950147768646, 0.7508028251270824, 0.5010613768090989], "xyz": [0.01347300836036201, 7.443667272511191, 4.96766134496362], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.500565027459001, 0.7503594347536724, 0.5002603948439079], "xyz": [4.962740399957279, 7.439271377475847, 4.959720187790758], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/vasprun.xml.gz new file mode 100644 index 000000000..60ed7d48c Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_1/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/POSCAR new file mode 100644 index 000000000..e273e80a6 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.1220382892769774 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.1220382892769774 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.1220382892769774 +Li Cl +32 32 +direct + 0.0002542965339475 -0.0008975281527467 -0.0003739396110167 Li + 0.4994715337133803 0.0008477278207697 -0.0004080304485237 Li + 0.0004921820785988 0.5019859628961307 0.0012476356129333 Li + 0.4995660806210019 0.4996577390016833 0.0004498300110558 Li + -0.0016485441561522 -0.0008516915964674 0.5004869679742723 Li + 0.4998771854120753 0.0019118049468854 0.4993890137170892 Li + -0.0010342175718936 0.4991211082558314 0.5000138712547767 Li + 0.4998411093876850 0.5022034688914332 0.4996056962964185 Li + 0.0000537881420803 0.2508735215081450 0.2498933213269333 Li + 0.5005489082024519 0.2503901453686146 0.2508271111002752 Li + -0.0013909038181451 0.7507981094227735 0.2498633835985509 Li + 0.5001849218309440 0.7496180036821998 0.2516390460916845 Li + -0.0020223882508537 0.2513824458536069 0.7493291794579341 Li + 0.5015105506330829 0.2512064921395794 0.7510027511137336 Li + 0.0008181454749356 0.7522389687170130 0.7494122175266184 Li + 0.4994257386497496 0.7493520137669515 0.7509139946193809 Li + 0.2487165022428070 0.0009989755406102 0.2497150374514268 Li + 0.7489451600212906 -0.0010646085963713 0.2492128326921430 Li + 0.2485318741745576 0.5005079300739438 0.2508415210850816 Li + 0.7509471150077438 0.4993810692755521 0.2503042183837634 Li + 0.2500051429216001 0.0006831943210244 0.7504394985934290 Li + 0.7500891910600520 -0.0018359374329860 0.7498354283602193 Li + 0.2501095396766627 0.4993136040151644 0.7497340698007197 Li + 0.7487164392063331 0.4996827660220937 0.7504997696389828 Li + 0.2520638724251982 0.2489995006678910 -0.0000236850223092 Li + 0.7490501230853301 0.2499085498529830 -0.0002210346125347 Li + 0.2508228502385549 0.7509623749195081 0.0001608551094601 Li + 0.7498868883748189 0.7511721635491868 0.0001776239584607 Li + 0.2514981583494303 0.2483856689997318 0.5017604862282365 Li + 0.7493897200512056 0.2489266990878609 0.4999557862490481 Li + 0.2488503279808958 0.7505620799672400 0.4995429340985297 Li + 0.7502838905530882 0.7490344447601290 0.4997802455868283 Li + 0.2500957630914940 -0.0001861130569720 0.0015724127027449 Cl + 0.7505787478870685 0.0002012197407224 -0.0018341372037343 Cl + 0.2503736297427082 0.5012212365531961 -0.0006816530266102 Cl + 0.7498040368090465 0.4970107405381699 -0.0012306080927705 Cl + 0.2479410871487009 0.0001028662837632 0.4998515778247641 Cl + 0.7498954592937837 -0.0004316859178835 0.5010068489044789 Cl + 0.2487820603013950 0.4999267691583640 0.5005891987025808 Cl + 0.7498227703185814 0.4999102996203140 0.4991848681013291 Cl + 0.2496690691622352 0.2507096898736991 0.2480048858471341 Cl + 0.7498438762584025 0.2494228285732814 0.2499305411660129 Cl + 0.2517518025316151 0.7495587555788434 0.2514714176493354 Cl + 0.7510870426389694 0.7500295358672824 0.2500860556030586 Cl + 0.2501790498484713 0.2491847770443020 0.7506192811654999 Cl + 0.7493946892616008 0.2500353114012174 0.7478305134314501 Cl + 0.2491471256434161 0.7505286478352942 0.7488900819547366 Cl + 0.7503299385787494 0.7494988850657168 0.7509782122363405 Cl + 0.0012427773269785 0.0001754833499323 0.2499853118353909 Cl + 0.5000399485885860 -0.0000211862166800 0.2511772891476401 Cl + 0.0024746643054651 0.4986826160021666 0.2489841249120972 Cl + 0.5013467343484865 0.4988714974584684 0.2486445166223427 Cl + 0.0020898670554897 -0.0002709680379253 0.7497528705027657 Cl + 0.4994973044110381 0.0005743316837917 0.7488805613570819 Cl + 0.0017529959617591 0.5007439670770663 0.7499488243076268 Cl + 0.4994549461445472 0.5001069517195704 0.7510313828317861 Cl + 0.0025858849313078 0.2514905776200800 0.0010006902346395 Cl + 0.5000425267513489 0.2512176446832297 -0.0003422342724243 Cl + 0.0003278819679938 0.7511565812091675 0.0005994580087306 Cl + 0.4993433210053460 0.7484857063075674 0.0004954502199264 Cl + 0.0001330131696573 0.2509187771691652 0.5000571915064028 Cl + 0.4996249928890953 0.2510412459167577 0.5009843011107160 Cl + -0.0020837635244585 0.7484991999027995 0.5001282692495986 Cl + 0.4999355486850622 0.7498152693711819 0.5008139985985970 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/CONTCAR.gz new file mode 100644 index 000000000..dc0293dbf Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/INCAR.gz new file mode 100644 index 000000000..8f09865d9 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/INCAR.orig.gz new file mode 100644 index 000000000..6c935d959 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..cd42f5856 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..59d6cf56e Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/OUTCAR.gz new file mode 100644 index 000000000..fcb2f4296 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POSCAR.gz new file mode 100644 index 000000000..7dc307526 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..b82bed503 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/custodian.json.gz new file mode 100644 index 000000000..a68d8e304 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/phonon_info.json new file mode 100644 index 000000000..35864111e --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 1, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.914277122294074, 0.0, 5.849999999999999e-16], [1.56e-15, 9.914277122294074, 5.849999999999999e-16], [0.0, 0.0, 9.914277122294074]], "pbc": [true, true, true], "a": 9.914277122294074, "b": 9.914277122294074, "c": 9.914277122294074, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 974.5029591140848}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.00017060952322584704, -0.0015957816383418224, -0.0010252771991562525], "xyz": [0.0016914700929635124, -0.015821021389189286, -0.01016488227960458], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5037032014080639, -6.36531428768441e-05, -9.758929514620513e-05], "xyz": [4.993853126146252, -0.0006310748981860115, -0.000967527316248531], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0030050863093917584, 0.5012129372872479, -0.0017041556010243856], "xyz": [0.029793258447722622, 4.969163957544776, -0.01689547088806508], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5010030037591482, 0.4991987308931763, 0.0011324200209942416], "xyz": [4.967082618369935, 4.949194557172453, 0.011227125906971568], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.002245341273542578, -0.0019321655702923988, 0.49963347763534083], "xyz": [-0.022260935620025825, -0.019156024910034212, 4.953504756852287], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4984668475290515, -0.0034530560162754917, 0.4975236196314964], "xyz": [4.941938462679324, -0.03423455426416002, 4.932587039913483], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0005691880757358148, 0.49855408411400265, 0.499588347709483], "xyz": [-0.0056430883175493975, 4.942803350357732, 4.953057326260824], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49998664639384627, 0.502096395902596, 0.4997944144958433], "xyz": [4.957006169795048, 4.977922811083416, 4.955100329486501], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.00039749639060621697, 0.25297041804837705, 0.24964870308697631], "xyz": [0.003940889371582081, 2.5080188282741926, 2.4750864256255953], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49693718174990353, 0.2503098452847815, 0.25143174613307145], "xyz": [4.926772932240361, 2.4816411725918783, 2.4927640085055622], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.004071776118216503, 0.7485013400384067, 0.2484358595072215], "xyz": [0.040368716815938406, 7.420849711549233, 2.463061958269911], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49912497769892494, 0.7502225259735188, 0.25302158780448364], "xyz": [4.948463347565992, 7.437914025888929, 2.508526139416514], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-1.293863841495299e-05, 0.25001720223952417, 0.7498652409852692], "xyz": [-0.00012827724683061367, 2.478739828343285, 7.434371803503787], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4980280997275777, 0.250484352554027, 0.7495760768438836], "xyz": [4.937588595388715, 2.4833712860190333, 7.43150495007226], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0024897795076737734, 0.7489918214959987, 0.7492484748927504], "xyz": [-0.024684364012485523, 7.425712480643147, 7.428257013542921], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49943362703734145, 0.7477187458414704, 0.7483357056434505], "xyz": [4.951523382640667, 7.413090855806507, 7.419207566256655], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2501274537149037, -0.0016002708614470812, 0.24824315944529826], "xyz": [2.4798328920233397, -0.015865528791118626, 2.4611514764545204], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7493151657033542, 0.0015025534989950272, 0.24981157387003455], "xyz": [7.428918204720758, 0.014896731780109309, 2.47670117170396], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25000335147532393, 0.49747487791043554, 0.24836988614939678], "xyz": [2.4786025080286493, 4.932103800983469, 2.4624078801177487], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.750909417859433, 0.49896762719565874, 0.2501278788389667], "xyz": [7.444724062398938, 4.946903331071278, 2.4798371068211122], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.249191243500071, -0.002032594537377962, 0.7498380631128126], "xyz": [2.4705510445087655, -0.020151705520826235, 7.434102354544658], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7504924448121626, 0.0012616785315423212, 0.7475199179046], "xyz": [7.440590076055772, 0.012508630600959617, 7.41111962054072], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2512901213817028, 0.5024658005565238, 0.7494334562053113], "xyz": [2.491359901473118, 4.98158519119272, 7.430090969538096], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7506249564301998, 0.501735300247722, 0.7521299385684107], "xyz": [7.441903832958916, 4.974342808693338, 7.456824642941243], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25170745198111255, 0.24905873247071975, -0.0014413972293150946], "xyz": [2.4954974326872787, 2.469237293442017, -0.014290411574736414], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7495246001001301, 0.24798917895623596, -0.00286268646082823], "xyz": [7.430994595369334, 2.458633443502301, -0.028381466886889726], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25047429428515183, 0.7503341025811856, 0.0020490792833309174], "xyz": [2.4832715655540354, 7.4390202272977035, 0.020315139860495036], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7474423320736946, 0.7507142297724159, -0.00012425573975872548], "xyz": [7.410350413112361, 7.442788913613279, -0.0012319058380027817], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2502085444216778, 0.24834109807001684, 0.5005630085579719], "xyz": [2.480636847762341, 2.462122467120957, 4.962720384012993], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7481375023775144, 0.25169563834237807, 0.49942373370044], "xyz": [7.41724252415162, 2.495380308999042, 4.951425297356961], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24904430335640898, 0.7503449378294419, 0.49771960968074347], "xyz": [2.469094239204112, 7.439127650951605, 4.934530139574932], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7506315212908827, 0.7476355297558731, 0.5000627219135226], "xyz": [7.441968918806997, 7.412265828472863, 4.957760403579342], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25104013948610504, -0.0009619513875064678, -0.0003029956845080735], "xyz": [2.488881511684604, -0.009537052633914415, -0.00300398318307208], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.750622806981893, -0.0017567662719641182, -0.0011167549568070743], "xyz": [7.441882522732742, -0.017417067659351707, -0.011071818119480444], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25098124296785795, 0.5025117871486435, -0.0017744072319703422], "xyz": [2.4882975952811655, 4.982041115010905, -0.017591965025556277], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7500048084452077, 0.49901861040973156, 0.0007856768096380111], "xyz": [7.435755513978872, 4.947408792784181, 0.0077894176193118595], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2499116835997867, 0.001892725249297483, 0.5004026046532599], "xyz": [2.4776936873073603, 0.018765002637898383, 4.961130095250181], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7500883455270829, -0.0005149895088331829, 0.49906196367591177], "xyz": [7.43658372375857, -0.005105748705646287, 4.947838609079248], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2524726362138334, 0.49949255578931473, 0.49716295922769355], "xyz": [2.503083681220084, 4.952107618618199, 4.929011352723143], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7497375411253744, 0.49871219894530394, 0.49942988207863986], "xyz": [7.433105751704312, 4.944370944612397, 4.951486254082287], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24879957110625497, 0.25015028029272734, 0.24877288935527528], "xyz": [2.4666678958553216, 2.480059201041637, 2.4664033655820012], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7499412454229706, 0.24964268109685592, 0.25071659216058034], "xyz": [7.435125332561682, 2.4750267219467137, 2.485673773837176], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24823894699176327, 0.7491416665936269, 0.25048096815189], "xyz": [2.461109713022811, 7.42719808646645, 2.483337732118354], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.748513076429305, 0.7499572628693081, 0.2504439193328801], "xyz": [7.420966069381015, 7.435284133963464, 2.4829704198596367], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24956992433707623, 0.25064668708855387, 0.7511480910104374], "xyz": [2.4743053912677384, 2.484980715580851, 7.447090334159647], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7514137544446362, 0.25053634878618564, 0.7538611458927346], "xyz": [7.449724195067554, 2.483886791073969, 7.473988312110734], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2504867267315022, 0.7484827265969428, 0.7516679776755152], "xyz": [2.483394824272461, 7.4206651727323605, 7.452244634629413], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7507644959218353, 0.7533248854872239, 0.75182632012756], "xyz": [7.443287266148494, 7.468671677840787, 7.453814485579209], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0001145829757247825, -0.002343622200383167, 0.25151835448402265], "xyz": [0.0011360073748325848, -0.023235319964559333, 2.4936226676979967], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.502315706293199, -0.0015117840215681617, 0.2508746538437014], "xyz": [4.980097115071652, -0.014988245738882956, 2.487240841166054], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0008247101581685825, 0.49818494195153223, 0.24937156003373664], "xyz": [-0.008176405053653527, 4.939143572661477, 2.472338752593259], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5006593656562246, 0.49923217381848983, 0.24857480657481473], "xyz": [4.963675694987772, 4.949526119601792, 2.4644395180033607], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [7.821028379660075e-05, -0.0005378808421128547, 0.7535122944277342], "xyz": [0.0007753984273727648, -0.005332699727479746, 7.470529702012201], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49825883222647593, 0.0024452344462927273, 0.7492070635320054], "xyz": [4.939876141323912, 0.024242731929525405, 7.427846449836483], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0003889285695951071, 0.4989753160301633, 0.7481875710774925], "xyz": [0.0038559456197441075, 4.9469795603073035, 7.417738919118355], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5017355984135634, 0.5023353102955748, 0.7496181580404275], "xyz": [4.974345764792119, 4.980291474583912, 7.431922154716435], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0008114157051563708, 0.2507692705754884, 0.0010413931124741305], "xyz": [-0.008044600162301529, 2.4861960422409375, 0.010324659910317037], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49847371392688117, 0.24953879979902555, 0.0003063911774163852], "xyz": [4.942006538050239, 2.4739968139722, 0.0030376470407324496], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0002142264904586761, 0.7512490632337453, -0.001183189027621507], "xyz": [-0.00212390079334263, 7.448091400763175, -0.011730463907896838], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49992523926557914, 0.7497339063043921, -0.00046014822290757734], "xyz": [4.956397362508123, 7.433069715081803, -0.004562036999236137], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0014705476773233452, 0.2505386918298988, 0.5003612118677913], "xyz": [-0.014579417194529138, 2.4839100206586506, 4.9607197157041805], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5027183741366132, 0.2506322633653362, 0.4997433025213814], "xyz": [4.984089275659498, 2.484837714791736, 4.954593591207418], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0010353528203017376, 0.7512519136986245, 0.5027992974807388], "xyz": [0.010264774779821337, 7.448119661061916, 4.984891572118821], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4982291744383359, 0.7498497427005191, 0.5006828037633126], "xyz": [4.939582105793458, 7.434218149213854, 4.963908066876664], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/vasprun.xml.gz new file mode 100644 index 000000000..044e898e8 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_2/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/POSCAR new file mode 100644 index 000000000..6f7d1174f --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.2056952920104589 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.2056952920104589 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.2056952920104589 +Li Cl +32 32 +direct + -0.0007354861141538 0.0012898262068850 0.0012210241370022 Li + 0.4984274312574127 -0.0014385533145686 -0.0016805032963467 Li + 0.0018213199966569 0.5000858226448661 -0.0000512676451017 Li + 0.5005442761328466 0.4990560136604276 -0.0001766870951177 Li + -0.0011595576021518 0.0005932431876227 0.4990675299171757 Li + 0.5003535830234528 0.0010392337079975 0.4998852090180426 Li + 0.0008090236156548 0.4988145701814541 0.4988334909261549 Li + 0.5002154403151772 0.4997913722445829 0.4986169495531479 Li + -0.0004732465566754 0.2511775406260884 0.2493084223932744 Li + 0.5000246738257395 0.2496167550141244 0.2501892464138825 Li + 0.0003422509902077 0.7505792730090504 0.2505099210340894 Li + 0.5008085900720208 0.7504176133962467 0.2501916969106191 Li + -0.0005037502722826 0.2469882612332488 0.7496128053414920 Li + 0.4992206320478871 0.2493109714805873 0.7482976243878275 Li + 0.0007356757540811 0.7481736147404744 0.7504100759158615 Li + 0.4997694093048763 0.7504233980751183 0.7508527512388816 Li + 0.2519681385044705 0.0013441229318526 0.2510372618977406 Li + 0.7514162068558830 0.0000478392593971 0.2500885089332044 Li + 0.2495294227399314 0.5002946028927892 0.2510905477739410 Li + 0.7499810742476082 0.4999992086787070 0.2493743393122129 Li + 0.2515625425999663 0.0000182378430042 0.7505500935055910 Li + 0.7498055234689995 0.0004538716263769 0.7482175697695100 Li + 0.2501302457259476 0.4993953575720311 0.7512818132098634 Li + 0.7507602007412149 0.4997254764235396 0.7492906532164745 Li + 0.2490757023293220 0.2505503654841527 -0.0006788294393815 Li + 0.7516674606967825 0.2489694748128602 -0.0006478260793404 Li + 0.2490094749242362 0.7485705229570072 0.0003826817499092 Li + 0.7492058902624654 0.7511343391115797 0.0000311229326176 Li + 0.2481413041877049 0.2491524820907738 0.4999439553164440 Li + 0.7512062067490304 0.2494772022063638 0.4996707972040902 Li + 0.2484756317300709 0.7511940771475113 0.4977878599332585 Li + 0.7502165632318823 0.7499459403327254 0.5002755172379068 Li + 0.2505865800064203 0.0010064717125386 0.0000068020562626 Cl + 0.7482820281426130 0.0015180057136398 -0.0006323692805350 Cl + 0.2508616151436477 0.4996880351013528 0.0007126980434921 Cl + 0.7499357401187251 0.4995580386426359 0.0008363274464646 Cl + 0.2475154242930901 -0.0003796737947013 0.4999793497813727 Cl + 0.7503098486831677 -0.0006171216521328 0.4980602188817116 Cl + 0.2502711081523549 0.4987884767561135 0.5005617791062265 Cl + 0.7503120666545762 0.4999228669035094 0.5014474204120841 Cl + 0.2511053916503740 0.2489371529442024 0.2481861824895902 Cl + 0.7513062689741482 0.2521957482233830 0.2492327142577866 Cl + 0.2502386351765232 0.7490103047238719 0.2492968063574235 Cl + 0.7528423817285302 0.7503781575606148 0.2500390175994230 Cl + 0.2501053438446725 0.2487413540249048 0.7503350875626170 Cl + 0.7517948925322381 0.2514201316742472 0.7494825224331245 Cl + 0.2491077111928326 0.7506380771153779 0.7500160186359542 Cl + 0.7498659698008023 0.7492380190275385 0.7507807696571452 Cl + 0.0000375394628128 -0.0000588584397900 0.2500073370771166 Cl + 0.5003770301411145 -0.0010060258364630 0.2489418631829251 Cl + -0.0025225240969279 0.5002984591223528 0.2518543347322548 Cl + 0.5009957666265780 0.4999571415796991 0.2488657547951446 Cl + -0.0003876724759555 -0.0006566155122747 0.7503133402970096 Cl + 0.4997103768907681 0.0003991595753464 0.7495641758546101 Cl + -0.0013628439447886 0.5016418394382486 0.7486471997449810 Cl + 0.4987489753809637 0.4992395809992042 0.7494186933823471 Cl + 0.0007402219774250 0.2503535677853206 -0.0004832261950650 Cl + 0.5004664060499974 0.2521597333539174 0.0003592764349700 Cl + 0.0002103845627283 0.7506921028759083 -0.0008856821518710 Cl + 0.5027391252790514 0.7514862367277512 -0.0005598649146781 Cl + 0.0005479538760982 0.2479435292208948 0.5003197269226870 Cl + 0.5000020540320059 0.2503750507577907 0.4993612253411400 Cl + 0.0010643204617018 0.7490751502079668 0.5011719058618681 Cl + 0.4995929666073401 0.7481809979682723 0.4995097896039126 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/CONTCAR.gz new file mode 100644 index 000000000..e61955cab Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/INCAR.gz new file mode 100644 index 000000000..f2884916d Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/INCAR.orig.gz new file mode 100644 index 000000000..6c50c5dde Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..524f54491 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..7735edd31 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/OUTCAR.gz new file mode 100644 index 000000000..25a592c82 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POSCAR.gz new file mode 100644 index 000000000..fbb7b261b Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..d1634a6f5 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/custodian.json.gz new file mode 100644 index 000000000..725fd557e Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/phonon_info.json new file mode 100644 index 000000000..b64263875 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 2, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.914277122294074, 0.0, 5.849999999999999e-16], [1.56e-15, 9.914277122294074, 5.849999999999999e-16], [0.0, 0.0, 9.914277122294074]], "pbc": [true, true, true], "a": 9.914277122294074, "b": 9.914277122294074, "c": 9.914277122294074, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 974.5029591140848}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [-0.0005923825584165633, -0.002288009638936847, 0.00012778424758784103], "xyz": [-0.00587304484655537, -0.022683961618899906, 0.0012668884424496922], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5020050482971959, 0.00013363642537145046, -0.00031362580505449577], "xyz": [4.977017165609022, 0.0013249085547653305, -0.003109373144012555], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.002987327737977693, 0.5020473099349815, 0.0007795893935307037], "xyz": [0.02961719504942753, 4.977436159197669, 0.007729065289064863], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5003188519561759, 0.49774756751359256, 0.001336136187417377], "xyz": [4.9602997478015505, 4.934807321277535, 0.01324682443518191], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0009778932816660753, -0.0020331684094288746, 0.4973981004517298], "xyz": [-0.009695104990467048, -0.020157395047371723, 4.931342607981114], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4983616242994264, -0.005612422458584136, 0.49691357049058166], "xyz": [4.940895250421117, -0.05564311158179015, 4.926538843672238], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0001289200189636918, 0.4991122673681178, 0.4995310246854779], "xyz": [0.0012781487946182263, 4.948337333824053, 4.952489009915349], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49950505685457364, 0.5015310752491304, 0.4982692130693208], "xyz": [4.9522315576435005, 4.972318065462002, 4.93997905987664], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0006865161357901486, 0.25347996095638436, 0.24950338847095244], "xyz": [0.006806311219150398, 2.5130705778698768, 2.473645736252415], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4958105539804653, 0.2501292515721561, 0.2517816449128946], "xyz": [4.915603232320478, 2.4798507164783663, 2.4962330019734815], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0056830341077286975, 0.7492482952799058, 0.2487638736083869], "xyz": [0.056343175039472705, 7.428255232811405, 2.466313980968885], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5003865025892748, 0.7489391475385798, 0.251564164280803], "xyz": [4.960970454925592, 7.425190256432168, 2.494076838718194], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-2.61381076723374e-05, 0.24969890348014315, 0.7476457657525203], "xyz": [-0.00025914044291552434, 2.4755841262350993, 7.412367310980246], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4964174143267449, 0.2491528280556884, 0.7508020567295179], "xyz": [4.921619813968025, 2.4701701831473803, 7.443659654404797], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0030173651839746126, 0.7485630536849408, 0.7491030868376797], "xyz": [-0.029914994613084982, 7.421461557743199, 7.426815596074679], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49771992626996886, 0.7501250697973846, 0.7482185280550946], "xyz": [4.934533278328247, 7.436947818351455, 7.418045835173172], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24966323227109, 8.353659761401307e-06, 0.24851154821213267], "xyz": [2.475230471983259, 8.282049785988954e-05, 2.463812357065428], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7488680968157881, 0.0014461401637606455, 0.25022060087053544], "xyz": [7.424485839876672, 0.014337434341202774, 2.4807563787374267], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24834086540995395, 0.4974226188061045, 0.2465655758139852], "xyz": [2.462120160464619, 4.931585689740968, 2.444519447437859], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7507438298144239, 0.4981587109462871, 0.24970028205290626], "xyz": [7.443082376632579, 4.9388835112062806, 2.475597793787507], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24974170628904951, 0.000352097139279705, 0.7494549987006864], "xyz": [2.4760084851442095, 0.0034907886127859694, 7.43030454780715], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7503637633074961, 0.0029161344895310306, 0.7487537047723457], "xyz": [7.439314291957994, 0.028911365455090203, 7.423351725457398], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2505161994320427, 0.5005975003899285, 0.751193487183142], "xyz": [2.483687024793161, 4.963062345593467, 7.447540404396132], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7508649632833733, 0.5031381164822721, 0.7520328332339751], "xyz": [7.444283327412528, 4.988250717594322, 7.455861913745594], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2511945609659709, 0.24845640208309308, -0.0003900390793783768], "xyz": [2.4904124890296298, 2.4632656230599075, -0.003866955521481391], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.749116030091309, 0.2478959755965817, -0.0043444313316950535], "xyz": [7.426943919078024, 2.45770939956596, -0.043071896161201266], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2488298636133051, 0.7508166195761371, 0.0020750584769069986], "xyz": [2.4669682241649467, 7.443804034501869, 0.020572704785022027], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7468261837630457, 0.7520719581256939, -0.0007329337368119179], "xyz": [7.404241748012154, 7.456249808764474, -0.007266508179031026], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24968815902509844, 0.24689321511390966, 0.5000653009819802], "xyz": [2.4754776027302583, 2.447767754253464, 4.957785973178747], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7488705836065773, 0.25051487346564866, 0.5006513838886891], "xyz": [7.424510494609701, 2.483673878794875, 4.9635965615324995], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2490385047632927, 0.7505102978134496, 0.4970714334264046], "xyz": [2.4690367503450377, 7.4407670756579956, 4.928103940565325], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7507223826379018, 0.7463611843855286, 0.5017028329232617], "xyz": [7.442869743381048, 7.399631615321755, 4.97402091864122], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24931639544518594, -0.00034961852729562616, 0.002479911052367933], "xyz": [2.4717918355750292, -0.0034662149666971724, 0.024586525411815763], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7505570386227962, -0.0008840982426997128, -0.0029855890347925667], "xyz": [7.441230476994778, -0.008765194981458157, -0.029599957064215553], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2522251340323968, 0.5045126352398601, -0.0025723839562456826], "xyz": [2.500629876004949, 5.00187807746684, -0.025503327407162445], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7503527132690917, 0.49991343009362266, 0.0018132725884718762], "xyz": [7.439204738815041, 4.9562802831047605, 0.017977286940370412], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24963721350948703, 0.0018652686288634093, 0.5009862520229803], "xyz": [2.4749725147703483, 0.018492790094073334, 4.966916537015287], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7500080465863481, -0.0012003571455247257, 0.4983139163508294], "xyz": [7.435787617807499, -0.011900673386458007, 4.94042226059779], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25260353689213805, 0.5001551420669565, 0.4959302194209099], "xyz": [2.504381466820292, 4.95867668259217, 4.916789628659007], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7512274014367397, 0.4987998806464748, 0.5012570515834952], "xyz": [7.447876639704695, 4.945240245296359, 4.969601318902828], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24901305425820483, 0.24884441689133366, 0.24821908389307304], "xyz": [2.4687844269846937, 2.467112509396358, 2.460912784757888], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.749637612776749, 0.2489040809368636, 0.25218922740457206], "xyz": [7.432115034363666, 2.467704035277979, 2.5002738877461668], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2479008305353196, 0.7498521669696194, 0.2512904826109687], "xyz": [2.457757532774021, 7.434242184089534, 2.491363482800164], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7469980816898645, 0.7498896918412551, 0.2510953261859411], "xyz": [7.405945991695384, 7.434614216065908, 2.4894286479202448], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2504733706083548, 0.25012003392704607, 0.7513815065101503], "xyz": [2.483262407966297, 2.4797593301903302, 7.44940448010844], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7511100239877007, 0.24952621571586303, 0.7554026704338062], "xyz": [7.446712927147013, 2.473872051884397, 7.4892714136017355], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25018581212217855, 0.7489860350987458, 0.7494763282981791], "xyz": [2.4804114734454794, 7.425655112697242, 7.4305160153476], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7524001588149388, 0.752353923224434, 0.7500647284633566], "xyz": [7.459503681349377, 7.459045288892198, 7.436349577643973], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.000260479360819945, -0.0019513904967635154, 0.2507393617767752], "xyz": [0.0025824645678069608, -0.019346626158724588, 2.4858995181220993], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5040184359206218, -0.0017790853917019505, 0.25094373037947487], "xyz": [4.996978448462262, -0.01763834559755824, 2.4879256850843605], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0012527659345670775, 0.4976972418798084, 0.24957070309660861], "xyz": [-0.012420268644666953, 4.934308378997844, 2.474313112105554], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4997890481263854, 0.49960513256848194, 0.24843845162925818], "xyz": [4.9550471258125555, 4.953223736004398, 2.463087657286118], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0012550958262421733, -0.0001278485522337481, 0.7545350221997771], "xyz": [-0.012443367836399558, -0.0012675259765294678, 7.480669308564901], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49790690024754664, 0.0043744345421799875, 0.749414799736597], "xyz": [4.936386990156609, 0.043369356304508, 7.4299060041371385], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0012053681171543854, 0.49844145788635796, 0.7474139071973096], "xyz": [0.011950353547847183, 4.941686742725624, 7.410068601010712], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5015596085588239, 0.5019024256515365, 0.749646892320707], "xyz": [4.972600952601519, 4.975999736260931, 7.432207034334035], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0005195248984716519, 0.25025366270672866, 0.0018325769346492166], "xyz": [-0.00515071381537926, 2.4810841629436178, 0.018168675578036676], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4971473845561723, 0.2496190205946301, -0.0006729445032518409], "xyz": [4.928856941113593, 2.4747921451707944, -0.0066717582931628385], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.001071278949764886, 0.7515035846647572, -0.0028214266665052513], "xyz": [0.010620956383250404, 7.45061479676379, -0.027972405851963002], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4983266643305458, 0.7513721018608004, -0.0009096603546571049], "xyz": [4.9405486476014495, 7.449311239808546, -0.009018624843234117], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.002773211100930984, 0.2501593694404728, 0.5013122262340695], "xyz": [-0.027494383373251625, 2.4801493133711907, 4.970148335678746], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5055570020311582, 0.24992544334999833, 0.4989190412893517], "xyz": [5.01223221925309, 2.477830105284092, 4.9464216369319125], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00039570837861524114, 0.7517825124368511, 0.5021035119703068], "xyz": [0.003923162525206339, 7.453380163993433, 4.9779933617507215], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4971826319307359, 0.7502161685772213, 0.5003844501677001], "xyz": [4.929206393352851, 7.437850996900259, 4.960950106649329], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/vasprun.xml.gz new file mode 100644 index 000000000..87f0a84f1 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_3/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/POSCAR new file mode 100644 index 000000000..4a4b77927 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.2880028407615729 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.2880028407615729 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.2880028407615729 +Li Cl +32 32 +direct + 0.0000256364362042 0.0002530342433336 -0.0003840838184377 Li + 0.4998014183042128 -0.0012360345097118 -0.0025241814863892 Li + 0.0002815715706287 0.4991511426879159 0.0003830409678737 Li + 0.5009089281548211 0.4999847543708932 0.0002523288244292 Li + -0.0014320702121629 0.0007794774248108 0.4982982582588965 Li + 0.4995188065758857 -0.0009803659903038 0.5000245374989345 Li + -0.0001181053860132 0.4984964300594949 0.4994100468449181 Li + 0.4986452057858756 0.4993898762429628 0.5003233204340088 Li + -0.0014982177451775 0.2516235413677704 0.2495144384453976 Li + 0.5006542853603219 0.2521851564467642 0.2483920467590707 Li + -0.0004611167235430 0.7497065365887102 0.2490950368195868 Li + 0.5010798850631062 0.7498156270353126 0.2512426217321094 Li + -0.0005385662577397 0.2503443843722407 0.7495720489397711 Li + 0.4995874332133672 0.2502216966969991 0.7505628343770114 Li + -0.0008302761638209 0.7491822121877539 0.7493626516999009 Li + 0.4998572291397821 0.7486275514083679 0.7497370171560572 Li + 0.2510976895340876 -0.0013027388233856 0.2497576827766118 Li + 0.7517141249276859 -0.0005753880864941 0.2491176016421568 Li + 0.2502641908459726 0.4999955660290523 0.2508301970260882 Li + 0.7484545057884044 0.5000544799489061 0.2501028990447947 Li + 0.2499117053338219 -0.0006938917757661 0.7501980125754772 Li + 0.7511693541069558 0.0000819528044737 0.7501593447492962 Li + 0.2503632887313098 0.4997794451908769 0.7493475172830163 Li + 0.7503053166725229 0.5014428632418461 0.7506339074435415 Li + 0.2497739373023289 0.2511515803454735 0.0008951662691717 Li + 0.7511824460077484 0.2481694573433187 0.0002150971191996 Li + 0.2517657414006513 0.7516940935981967 -0.0000587847693718 Li + 0.7494269559823856 0.7492009823428543 -0.0000507563595284 Li + 0.2499171486731575 0.2504189859150064 0.4998088262974675 Li + 0.7493579012150743 0.2497604037942715 0.4997963231474546 Li + 0.2495079598854436 0.7486016516344204 0.4998017000976047 Li + 0.7494484503980027 0.7496609847981497 0.4989986509055467 Li + 0.2505694460488532 0.0003614207211080 -0.0023397597230276 Cl + 0.7509369973615515 0.0000938025539372 0.0004167631303124 Cl + 0.2505806118619232 0.5007096482990832 -0.0011581070054039 Cl + 0.7514721783564454 0.4993218855521912 -0.0003171066093467 Cl + 0.2507612408824570 -0.0016398952856015 0.5013767597389065 Cl + 0.7493884578754014 -0.0005017459428163 0.5023781032200231 Cl + 0.2484620915529390 0.4982449111719442 0.5003674175697747 Cl + 0.7490050681398892 0.4990688411597950 0.4998045581307032 Cl + 0.2502954150112389 0.2497681112610731 0.2505440109549416 Cl + 0.7486597252042828 0.2513314646210096 0.2482382955864926 Cl + 0.2501279910246982 0.7517109294892010 0.2494857250906696 Cl + 0.7509507473601653 0.7489686796893168 0.2486705932691979 Cl + 0.2482089686006617 0.2494965369315627 0.7515818539762213 Cl + 0.7503134801053970 0.2506789808671889 0.7529098300439497 Cl + 0.2502220404981672 0.7497286683153485 0.7502256927508590 Cl + 0.7509546645544930 0.7500225840124231 0.7503170000449096 Cl + -0.0002706331725645 -0.0000851229142407 0.2514299846269745 Cl + 0.4995414329131489 0.0003011707768256 0.2498442483766254 Cl + 0.0001952413491170 0.4991323214452581 0.2501903991978696 Cl + 0.4999749893457615 0.5009009244776448 0.2497153555735357 Cl + 0.0010087735136716 0.0013817146707040 0.7503838958186175 Cl + 0.5001360180666337 0.0002581944366524 0.7508294849765553 Cl + -0.0000987084436604 0.5011808207942878 0.7510644292196753 Cl + 0.5001279554532345 0.4996097970453394 0.7512717330828681 Cl + -0.0009052653108991 0.2494343668562304 -0.0011070449373107 Cl + 0.4994905676743440 0.2510922273137551 0.0005196073422293 Cl + 0.0001946577551952 0.7504666545483015 0.0012662290553163 Cl + 0.4995897302746466 0.7504632902501382 0.0004987912539114 Cl + -0.0001776622806494 0.2492254698621887 0.4986086129699999 Cl + 0.4986666622897651 0.2495115072609438 0.5006755351358246 Cl + 0.0004335640921830 0.7516318324039112 0.4996902462610069 Cl + 0.5008546302478654 0.7490879843515335 0.5008720692871824 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/CONTCAR.gz new file mode 100644 index 000000000..387a315bb Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/INCAR.gz new file mode 100644 index 000000000..c74c79856 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/INCAR.orig.gz new file mode 100644 index 000000000..29f29650b Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..b429b6bf4 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..3d95c6c9f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/OUTCAR.gz new file mode 100644 index 000000000..30b8526a7 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POSCAR.gz new file mode 100644 index 000000000..73c111aa6 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..01417269f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/custodian.json.gz new file mode 100644 index 000000000..3d3443590 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/phonon_info.json new file mode 100644 index 000000000..91139aea3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 3, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.16848935619905, 0.0, 6e-16], [1.6e-15, 10.16848935619905, 6e-16], [0.0, 0.0, 10.16848935619905]], "pbc": [true, true, true], "a": 10.16848935619905, "b": 10.16848935619905, "c": 10.16848935619905, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1051.403249941864}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [-0.0009482629108962769, 0.000692539919152061, 0.0007130596601661747], "xyz": [-0.009642401316327117, 0.007042084796640684, 0.007250739564734659], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49945562165280377, -0.00019323632722138777, 1.3597348591804989e-05], "xyz": [5.078709172670315, -0.001964921536581678, 0.00013826449442859673], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0015529861000555406, 0.5009245943777761, 0.00026987737343007236], "xyz": [-0.015791522628739035, 5.093646406188743, 0.002744245199202947], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4997204368705591, 0.5020532074695387, -0.0016869807688459663], "xyz": [5.081401943393421, 5.105122696399598, -0.0171540459921221], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0002801071159603175, -6.627527667231323e-05, 0.5004578599997742], "xyz": [-0.0028482662272381015, -0.0006739194454215643, 5.088900422633858], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5022975304135537, -0.0009810721164689275, 0.5003243613201331], "xyz": [5.107607091655289, -0.009976021373977965, 5.087542942730861], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.00029320313516278165, 0.4991870013232358, 0.49907223408967166], "xyz": [0.0029814329591077355, 5.075977709708244, 5.074810700315307], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49940792306091525, 0.5001163362432967, 0.5010636614284232], "xyz": [5.078224150046392, 5.085427641951227, 5.095060508013046], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0015723264803032923, 0.2502700430938713, 0.24965249430375175], "xyz": [0.015988185079434343, 2.544868269375508, 2.5385887310762434], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.498106988743877, 0.25165649032063325, 0.24858498242493218], "xyz": [5.064995613290473, 2.5589663432437684, 2.5277337478988513], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.001882742965855261, 0.7486903694629288, 0.25058954459520105], "xyz": [-0.019144651808756654, 7.613050052972525, 2.5481171169910697], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5002202685150418, 0.7494268542990669, 0.24934476490318785], "xyz": [5.0864844761502335, 7.620538991189798, 2.535459587942021], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0004419084023728921, 0.2523187581639281, 0.7503580697667935], "xyz": [0.004493540885944084, 2.565700606759265, 7.630008045761704], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5007927498578597, 0.25142542496944725, 0.7495953724062562], "xyz": [5.0923057465912995, 2.556616757679647, 7.62225256576908], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0015466441870965488, 0.7502011202220465, 0.7493793473143551], "xyz": [-0.01572703495431719, 7.6284121059864844, 7.6200559169214115], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49791109921249427, 0.7503139232557704, 0.7482015185216223], "xyz": [5.063003712675618, 7.629559142434252, 7.608079177379084], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25040781768017273, -0.0004532897645944547, 0.2502054149157076], "xyz": [2.5462692287898685, -0.004609272146552686, 2.5442110984337396], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7501566828807549, 0.0002251858528206787, 0.24935611273890645], "xyz": [7.627960245354542, 0.002289799947573677, 2.535574978288741], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25066722967256927, 0.49936823001382546, 0.24944282227191208], "xyz": [2.548907056873424, 5.077820531719543, 2.5364566832521898], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.750704568902267, 0.4989119588834258, 0.24918833281819824], "xyz": [7.633531418532699, 5.073180943586533, 2.533868909950836], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.250223285100636, -0.0014314519972969742, 0.7507342303416836], "xyz": [2.5443928112189775, -0.014555704398424154, 7.633833030563696], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7495043785878353, -0.0003827367776082113, 0.750273429929727], "xyz": [7.621327296094986, -0.003891854849335019, 7.629147386479383], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24876037946098745, 0.5003394384034335, 0.7477745137210656], "xyz": [2.5295172707930886, 5.087696253891924, 7.603737183609577], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7496511270001889, 0.5002841619684099, 0.7491822171298246], "xyz": [7.622819505764044, 5.087134176050737, 7.618051400738228], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25048013082142295, 0.25163848149475326, 0.0003141109297049192], "xyz": [2.5470045441969855, 2.5587832206894903, 0.0031940336453705606], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7476898808519856, 0.24904854092411383, 0.0021858678465403627], "xyz": [7.602876595181152, 2.532447437563755, 0.022226973931604013], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25152684613808307, 0.7497573428233544, 0.0006013404233355147], "xyz": [2.5576480577534153, 7.6238995602313615, 0.006114723694140013], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7517076691274918, 0.751957703789402, 0.0004609272295408029], "xyz": [7.643731432496098, 7.646273907294412, 0.004686933627568873], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2505067940099236, 0.2501461613780655, 0.49996876252657607], "xyz": [2.5472756685454563, 2.543608579466909, 5.083927040183499], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7482371019228317, 0.2489989454151037, 0.5007799213962807], "xyz": [7.6084410068155375, 2.53194312615827, 5.092175300516278], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2490096667838103, 0.7505963313808923, 0.49925947544617166], "xyz": [2.5320521462818486, 7.632430806448658, 5.0767146620559185], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7499577542861209, 0.7503335898728384, 0.5012906378887058], "xyz": [7.625937442057364, 7.62975912222058, 5.097368515733538], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24988554977632418, -0.0006035630034195057, -0.0011732409103537328], "xyz": [2.5409585531685, -0.006137323976066774, -0.011930087709189066], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7492178016631158, -7.418908019237134e-05, 0.0006959296725896462], "xyz": [7.618413241686244, -0.0007543908722823258, 0.007076553468391356], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2482498301754514, 0.4995402980705729, 6.839775346967911e-05], "xyz": [2.5243257558173005, 5.079570203923121, 0.0006955018281448072], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7489405453541297, 0.49930113618137917, -7.160417286179544e-05], "xyz": [7.61559396385938, 5.077138288798446, -0.0007281062696038548], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2514113964120484, 2.5197287143652313e-05, 0.5017457870531619], "xyz": [2.5564741084430542, 0.0002562183461253197, 5.1019966951677915], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.748526679611941, -8.748352611137681e-05, 0.5005937904985773], "xyz": [7.6113855744650385, -0.0008895753041062968, 5.090282630464121], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25229443748842356, 0.5003592071466717, 0.4975736437294059], "xyz": [2.5654533022292623, 5.087897272147127, 5.059572300187643], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7500862039304939, 0.5008608630579743, 0.49857157998197865], "xyz": [7.627243580898978, 5.092998354941681, 5.069719804350094], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24969334772142213, 0.24968164074121907, 0.2515301102447113], "xyz": [2.53900414861899, 2.538885106315401, 2.5576812487869205], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7491110475934564, 0.2502187574709854, 0.25031419089697543], "xyz": [7.617327714065181, 2.544346772065066, 2.5453171858414723], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24812945050104063, 0.7499686366698751, 0.24970722497078507], "xyz": [2.523101676379352, 7.626048099460737, 2.53914525928143], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.749875755238383, 0.7485885216336995, 0.2503423867311686], "xyz": [7.625103635613223, 7.612014414405055, 2.545603894881355], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2504353547010499, 0.24954000903425191, 0.7497874432358488], "xyz": [2.5465492386935598, 2.5374449258106053, 7.624205635955428], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7493174747041796, 0.24868276751485155, 0.7500297524089572], "xyz": [7.619426765943402, 2.528728074544891, 7.626669554203091], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25100265319749765, 0.7519727321993369, 0.7517171993585339], "xyz": [2.5523178074164776, 7.646426723520876, 7.643828340549012], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.749265138079564, 0.7505444256885756, 0.7489918934465251], "xyz": [7.618894581533058, 7.63190300396881, 7.616116096390364], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0019397162919934244, -0.0004741663024314163, 0.25059401351511895], "xyz": [-0.019723984469181024, -0.0048215549993421165, 2.548162559155688], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49812165039140954, 0.0012664655777934724, 0.24823397622349708], "xyz": [5.065144700097353, 0.012878041747785405, 2.5241645450755983], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0017649118728892584, 0.5013515816990322, 0.24967047231206943], "xyz": [-0.01794648759410295, 5.097988222220167, 2.538771540262468], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49953862434272545, 0.5009261723239128, 0.2495023025068998], "xyz": [5.0795531846393205, 5.093662451517238, 2.5370615073885667], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0007148899235253506, -0.000603765099880258, 0.7496130270747678], "xyz": [0.007269350578221479, -0.0061393789917768594, 7.622432087077927], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4985647324773639, -0.00018784159432781722, 0.7488498217427828], "xyz": [5.069650175572302, -0.0019100652525738692, 7.614671441783043], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0005246259710390648, 0.5012557279555709, 0.7492566655349621], "xyz": [0.005334653602497124, 5.09701353445003, 7.618808428553454], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4991422419957529, 0.4995968935859698, 0.7504672903805204], "xyz": [5.075522574963145, 5.080145694819043, 7.631118654409864], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0005863281817557048, 0.24955265859431863, -0.0020402151447600158], "xyz": [-0.005962071875422027, 2.5375735527275043, -0.020745905983848175], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4989384097746966, 0.2521623330567356, -6.729855286178027e-05], "xyz": [5.073449909192883, 2.5641099997217354, -0.0006843246184621611], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0018563605488783792, 0.7499093540456179, 0.00013366682948627066], "xyz": [-0.018876382482536425, 7.62544528472697, 0.0013591897329084655], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5003069313169395, 0.7488073929406056, -0.0013743332029645494], "xyz": [5.087365705928909, 7.614240004959708, -0.01397489254621522], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00020540373139013828, 0.25019341977525694, 0.4998800034344186], "xyz": [0.00208864565636459, 2.544089125975741, 5.08302449429963], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.499837486494826, 0.2508355907883559, 0.4997616917288519], "xyz": [5.082592161251925, 2.5506190350872973, 5.081821442980862], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0004805263317555337, 0.7496747429830166, 0.4991963973786508], "xyz": [-0.004886226889828318, 7.623059644634063, 5.076073253397722], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4998235159711692, 0.7487848771046545, 0.5014411054547764], "xyz": [5.082450102130821, 7.614011052921493, 5.0988985435775795], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/vasprun.xml.gz new file mode 100644 index 000000000..bf6eb6bb7 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_4/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/POSCAR new file mode 100644 index 000000000..7f7a7a9f5 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.0369751223505350 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.0369751223505350 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.0369751223505350 +Li Cl +32 32 +direct + 0.0005827212210261 0.0012266601495294 0.0008188724730133 Li + 0.4992037159129579 0.0004105352711810 -0.0001755076724487 Li + -0.0000729024120757 0.4994364174638904 -0.0000931209270230 Li + 0.5008541428792271 0.4991409530503961 0.0000164203849663 Li + 0.0015593453906663 -0.0004673918884828 0.4996091444617046 Li + 0.5008136584869393 0.0000760939339508 0.4999002756233272 Li + 0.0016177753749514 0.4986683820255948 0.4998653655590614 Li + 0.4995234214762642 0.4984109006864822 0.4991342418323928 Li + -0.0000326023004883 0.2484781953835906 0.2498758609363235 Li + 0.4997390158315850 0.2509916844414049 0.2503163735573550 Li + -0.0000381194968167 0.7499320532532061 0.2495593534611011 Li + 0.4995224689074734 0.7500513248039072 0.2490286781809755 Li + -0.0014279010882147 0.2496423029415732 0.7504526226090771 Li + 0.4991974693707926 0.2473157205797007 0.7504992425803934 Li + -0.0000046178840786 0.7496085091021244 0.7498453117913072 Li + 0.5004480481337016 0.7511832185675242 0.7496666422510689 Li + 0.2498851884279807 0.0018298350944678 0.2507259036293726 Li + 0.7488720594807166 -0.0014129691572851 0.2521532138715419 Li + 0.2482504029234026 0.5007086546624796 0.2493111032512305 Li + 0.7502561095723290 0.5010411618624914 0.2480849338629431 Li + 0.2498539251253764 0.0013582287743011 0.7509541828411712 Li + 0.7520565593014514 -0.0008558598838854 0.7496042675414166 Li + 0.2498178159295675 0.5002714601528905 0.7494311828952387 Li + 0.7494922841592084 0.4995739214470505 0.7501473477094374 Li + 0.2502689593210939 0.2494556734064320 0.0001236162731361 Li + 0.7517734205305164 0.2487198470305133 0.0010746065502924 Li + 0.2502139440493820 0.7495805284761639 -0.0001400080025448 Li + 0.7489681604174293 0.7498501290100013 -0.0019996532466134 Li + 0.2499854541933261 0.2499114443086753 0.5014020834473587 Li + 0.7496591066806371 0.2492643660417634 0.4993469635557999 Li + 0.2487694398082350 0.7512377442865923 0.5001317719520594 Li + 0.7506134560253329 0.7511796234884530 0.4993839621177737 Li + 0.2496958093603233 0.0003256249463580 0.0001805279345804 Cl + 0.7490479106403399 -0.0002069486301461 -0.0005507009056114 Cl + 0.2502928408853472 0.4980349486981109 0.0010729926961143 Cl + 0.7489858540733457 0.4994014002307193 -0.0004452553944042 Cl + 0.2497944781010364 -0.0004035036121934 0.5001672832844175 Cl + 0.7496446854619812 0.0020620771833599 0.4997714827764400 Cl + 0.2502817363484809 0.4980330641699124 0.4999499498935128 Cl + 0.7491745303921308 0.5019711974238137 0.5001884507603716 Cl + 0.2508275024008549 0.2512785554018488 0.2520297800405811 Cl + 0.7480532394433569 0.2504035319466662 0.2504467749482269 Cl + 0.2511017326949347 0.7495534467254578 0.2496567445916588 Cl + 0.7500618480180320 0.7506681556741169 0.2507477978619673 Cl + 0.2481811590429347 0.2495005038921988 0.7500944598601611 Cl + 0.7496080063400262 0.2513181154665529 0.7505689712164594 Cl + 0.2495004641656869 0.7495753766813980 0.7507819059941636 Cl + 0.7514227821184732 0.7500444705885899 0.7491496478487445 Cl + 0.0007615847815694 -0.0019403281776347 0.2492356130653678 Cl + 0.5010724019710904 -0.0007620984218421 0.2508415080314892 Cl + 0.0013715800021767 0.5018389558082548 0.2505890210787278 Cl + 0.5013958907431405 0.5010454476532554 0.2487472469790652 Cl + 0.0011863296634512 -0.0002599670553887 0.7494561331245597 Cl + 0.4984095135555774 -0.0010493249053155 0.7501442255436011 Cl + 0.0016905400716634 0.5015112656320994 0.7503940532254860 Cl + 0.4995084594597995 0.5018024409710925 0.7498018768835368 Cl + -0.0010213828983164 0.2516334488188248 -0.0007298340000659 Cl + 0.5004817921772020 0.2492820777863247 -0.0000477627499013 Cl + 0.0006688502846012 0.7490130578968265 0.0001134696983003 Cl + 0.5012037773646087 0.7524798365747380 0.0010032954857968 Cl + 0.0015198327456588 0.2497067370087689 0.4996307786995765 Cl + 0.5018658765968516 0.2515348303656271 0.5006423555638000 Cl + -0.0012065442459575 0.7497716655141188 0.5001952042976687 Cl + 0.4996196334944116 0.7506296413374417 0.4998360190228139 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/CONTCAR.gz new file mode 100644 index 000000000..931979f33 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/INCAR.gz new file mode 100644 index 000000000..291cb4862 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/INCAR.orig.gz new file mode 100644 index 000000000..c796ffa32 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..cc8c32d5f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..81efaf1cf Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/OUTCAR.gz new file mode 100644 index 000000000..b77e6c272 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POSCAR.gz new file mode 100644 index 000000000..f2e933777 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..37ff592fc Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/custodian.json.gz new file mode 100644 index 000000000..9876c345f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/phonon_info.json new file mode 100644 index 000000000..2b03df618 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 4, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.16848935619905, 0.0, 6e-16], [1.6e-15, 10.16848935619905, 6e-16], [0.0, 0.0, 10.16848935619905]], "pbc": [true, true, true], "a": 10.16848935619905, "b": 10.16848935619905, "c": 10.16848935619905, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1051.403249941864}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [-0.0019895462084828157, 0.0016392278593344504, 0.000126832046820773], "xyz": [-0.020230679444623683, 0.016668471040027312, 0.0012896903181219695], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4986477491259432, -0.0009701850381983056, 0.0006849432837661333], "xyz": [5.070494329479767, -0.009865316234463038, 0.006964838490576251], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.00046819376171083546, 0.5023581550967554, -0.00015797862183747978], "xyz": [-0.00476082328259462, 5.108223553101149, -0.0016064039346611067], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49981528535116493, 0.5005509655415388, -0.0023595813347129244], "xyz": [5.0823664091589125, 5.0898471653442945, -0.02399337768711372], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.001161266291734231, -0.0005607635103125212, 0.5012533607291341], "xyz": [-0.01180832392721227, -0.005702117785957688, 5.096989463333203], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5025267615408895, -9.064265991269477e-05, 0.4995272893341124], "xyz": [5.109938025933713, -0.000921698922539807, 5.079437924724885], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.000564890886412064, 0.4993357015829487, 0.49868243889775055], "xyz": [-0.005744086965894121, 5.077489766716399, 5.07084707205516], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5000969458221025, 0.49983062226844066, 0.5014464878201131], "xyz": [5.085230470659703, 5.082522362438986, 5.098953274102218], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.003133740271967628, 0.2506249546367303, 0.24929755097706746], "xyz": [0.031865404600595545, 2.5484771836214617, 2.5349794936368006], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49733414621532274, 0.24998527605080964, 0.24821411125857348], "xyz": [5.057136972264852, 2.541972618729139, 2.5239625483912116], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0014027252407897537, 0.7476229578030571, 0.25008349972715], "xyz": [-0.014263596680641163, 7.602196088870437, 2.5429714051365333], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4993291721581089, 0.7491201885832662, 0.25012037006338284], "xyz": [5.077423372329414, 7.6174206641227675, 2.5433463207580767], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0005429902460559583, 0.2513250374697276, 0.7506063433772773], "xyz": [0.005521390537540318, 2.555595968457253, 7.632532613327333], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5001214764949359, 0.2520762147006409, 0.749942812646291], "xyz": [5.085479910545309, 2.5632343061344134, 7.62578550815179], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.001382591419691619, 0.7515242076392108, 0.7482604355982175], "xyz": [-0.01405886613510516, 7.64186590630524, 7.6086782750453406], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49946742263259675, 0.750233353145317, 0.7486140396638566], "xyz": [5.078829170807733, 7.628739866123679, 7.612273894223101], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2500225472678778, -0.0007907294136875345, 0.2513012891983602], "xyz": [2.5423516107031894, -0.00804052362671521, 2.555354484412625], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7505187480113662, -0.0015465477599273423, 0.2495470895072362], "xyz": [7.631641900781414, -0.015726054435674663, 2.5375169235247834], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24976138854140315, 0.5001134620242585, 0.25054792978057994], "xyz": [2.539696020972754, 5.085398415485531, 2.5476939571915347], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7510239027282664, 0.4993055490936889, 0.2475528698820647], "xyz": [7.636778561143448, 5.077183161450298, 2.517238722492304], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2514297344134812, -0.0013451701168223382, 0.7500307262606637], "xyz": [2.5566605782154377, -0.013678348015184978, 7.626679456803802], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.750433338942136, 0.0005727268645016958, 0.7509782504581136], "xyz": [7.6307734195700245, 0.005823767025694749, 7.636314346520313], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24876353856111574, 0.500892799296075, 0.746468622607902], "xyz": [2.529549394069118, 5.093323098238885, 7.590458243725018], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7490794715651872, 0.501560971327513, 0.7497498110945817], "xyz": [7.617006633557816, 5.100117398428672, 7.623822973927504], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2493984116347381, 0.25172084529723415, 0.0015595505495777707], "xyz": [2.5360050941607843, 2.559620736138353, 0.015858273163836242], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7474188948767082, 0.24923419668651903, 0.0031447141128555247], "xyz": [7.600121077175864, 2.534335276207689, 0.03197699198486094], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25244837263574804, 0.7509926877853672, 0.0007182243597374124], "xyz": [2.5670185901363767, 7.636461152328823, 0.007303256757353358], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7525691366728121, 0.75212642736035, 0.002171675935207816], "xyz": [7.652491256061399, 7.647989571129736, 0.022082663632275193], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25062756531825403, 0.24913506354892248, 0.4994641894363763], "xyz": [2.5485037303087488, 2.533327241953192, 5.078796294086379], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7476734142934108, 0.2484367981434336, 0.5008628437032316], "xyz": [7.602709155155551, 2.5262269376096764, 5.0930184951119], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2486271049848029, 0.7510951563010275, 0.49922658740883463], "xyz": [2.5281620707005534, 7.63750310233966, 5.0763802403983105], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7503413193398313, 0.7509298279102583, 0.5004811292781077], "xyz": [7.629837719223428, 7.635821962357846, 5.08913703604292], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2502204967217199, -0.001766913099281559, -0.0019436479939540987], "xyz": [2.544364457617648, -0.017966837043373207, -0.01976396393871974], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7497802125129213, -0.001942403979155475, 0.0006041761881864749], "xyz": [7.624132110426301, -0.019751314187481127, 0.006143559138843532], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24782857621535898, 0.49979193000726846, -0.0013627007720169386], "xyz": [2.5200422394078434, 5.08212892059309, -0.013856608295938018], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7477651864748769, 0.5000920295714105, 0.0008728379534169736], "xyz": [7.603642339605984, 5.085180479816868, 0.008875443439007808], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2523162167819692, 0.00133318711318671, 0.5017003187933985], "xyz": [2.565674764743866, 0.013556498970260799, 5.101534351652343], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7478292506060554, -0.0035004989073976873, 0.5007429862610783], "xyz": [7.604293775041986, -0.035594785881259784, 5.091799725987102], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25290107273636736, 0.4997049914021214, 0.4992289492445133], "xyz": [2.571621866291074, 5.081244886312009, 5.07640425669927], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7483489752100517, 0.5011171114335482, 0.49926539154124033], "xyz": [7.609578589145879, 5.095604013821248, 5.076774819805655], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24835203380953316, 0.24959701169007018, 0.25132787197224865], "xyz": [2.525365012382625, 2.5380245567095683, 2.555624791065968], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7506432407145609, 0.2510130312502317, 0.2501192007476764], "xyz": [7.632907803508774, 2.5524233365352407, 2.5433344305837613], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24740425998014087, 0.7502336257342586, 0.24911759313595613], "xyz": [2.5157275842863664, 7.628742637941429, 2.533149594244896], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7502111105163511, 0.7501664232832216, 0.25013987947276906], "xyz": [7.628513692187787, 7.62805929053335, 2.543544701979766], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2495817903844212, 0.2485620239842431, 0.7510657249991101], "xyz": [2.5378697790250895, 2.527500295239069, 7.637203830459374], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7488308631908175, 0.24865392521748717, 0.7508876626931106], "xyz": [7.614478661949175, 2.528434791951133, 7.6353932057960785], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2493642297729394, 0.7522632679696702, 0.7504646968808311], "xyz": [2.53565751626291, 7.649381033409106, 7.631092282435878], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7485378518803601, 0.751525745126534, 0.7480286986085887], "xyz": [7.611499179557544, 7.641881540228721, 7.606321859932862], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0017196381308345436, -0.0006238538307272523, 0.25180159115879425], "xyz": [-0.017486122029905085, -0.006343651037574069, 2.560441799572184], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49618518553828245, 0.0010228222509390996, 0.2495214800348397], "xyz": [5.0454537778496755, 0.010400557171957788, 2.5372565138773018], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0021378777257195624, 0.5008018103065943, 0.25025962027650267], "xyz": [-0.0217389868988336, 5.09239787766782, 2.5447622850680336], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5006712765481933, 0.49999803201870857, 0.2504868685256847], "xyz": [5.091070546534896, 5.08422466670271, 2.547073056471056], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0024039186271112493, 0.0012719521828873832, 0.7496831260853674], "xyz": [0.024444220972949376, 0.012933832233284504, 7.623144888121089], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49927361983345503, 2.8305388502508966e-06, 0.749836071430884], "xyz": [5.076858489107458, 2.878230417108414e-05, 7.624700111239055], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00043618749550680794, 0.5000491962576566, 0.7487485004172318], "xyz": [0.004435367905368897, 5.084744929721872, 7.613641156962622], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49845574875485515, 0.4996940492341975, 0.7497034653105951], "xyz": [5.068541975749973, 5.081133620993942, 7.62335170731633], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.001554445593186494, 0.24934125877358143, -0.0028047334692645203], "xyz": [-0.015806363469106983, 2.5354239359004356, -0.02851990242919136], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4990956387063297, 0.25217886341963774, 0.0009275005738530813], "xyz": [5.07504868991068, 2.56427808854096, 0.009431279713094019], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.002723970095349473, 0.7499118337361035, 0.00024292517283870045], "xyz": [-0.02769866092116443, 7.62547049943328, 0.0024701820343635884], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5009038394978327, 0.7487441447654254, 0.00018263111632196142], "xyz": [5.09343536041295, 7.613596866563588, 0.001857082562431365], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0012838700298693358, 0.25115116355812456, 0.5005957127561685], "xyz": [-0.013055018733468895, 2.5538279334377965, 5.090302176919977], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5009005117861545, 0.2502959033951535, 0.4988592550480487], "xyz": [5.093401522612169, 2.545131229573844, 5.072645025197471], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00026975252313072526, 0.749304643594651, 0.5000041585048409], "xyz": [0.0027429756602638166, 7.619296292942731, 5.0842869638117385], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4998701793327051, 0.7481649935276664, 0.501441175053819], "xyz": [5.082924598025923, 7.607707773366807, 5.0988992512947044], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/vasprun.xml.gz new file mode 100644 index 000000000..c882cd334 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_5/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/POSCAR new file mode 100644 index 000000000..40b9956a6 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.1220382892769774 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.1220382892769774 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.1220382892769774 +Li Cl +32 32 +direct + -0.0008377852874401 0.0012901614483443 0.0009130650762279 Li + 0.5006326905539484 -0.0010420203448991 0.0017760856694545 Li + -0.0010005758934549 0.5008136931523115 -0.0002910978450489 Li + 0.4994146726631735 0.4986230766779687 0.0010908669184687 Li + -0.0009210993470429 -0.0009317850909895 0.5004313422052178 Li + 0.5007853737037113 0.0007108579637665 0.5000866053398186 Li + -0.0013068004372787 0.5000511695148249 0.4981873263020558 Li + 0.5003235479493653 0.5004704953891275 0.5001663979534566 Li + -0.0008520135040608 0.2508965037204438 0.2504177907260288 Li + 0.4978142456191057 0.2483657385067392 0.2503175005415123 Li + -0.0004570960320944 0.7489322800660656 0.2496900089382225 Li + 0.4989944200389523 0.7504934013144967 0.2499704148115136 Li + 0.0000465223537515 0.2488432579207730 0.7481105314594829 Li + 0.5002682683191474 0.2503181822567660 0.7488826359601451 Li + 0.0001559578571696 0.7490906993931077 0.7492630833263983 Li + 0.4997982490445023 0.7519426767274086 0.7508134192822499 Li + 0.2489552657771440 0.0005444055338514 0.2502708182308467 Li + 0.7503628680842578 0.0001935275572146 0.2498878400742603 Li + 0.2479362584870099 0.4990718622857689 0.2502725215779174 Li + 0.7504224513335576 0.5004117217505806 0.2502981157598869 Li + 0.2481064448590802 -0.0001779014828371 0.7512543364253066 Li + 0.7474553714983296 0.0005509623629250 0.7523602172108098 Li + 0.2500622629144368 0.5002916476511954 0.7509304391154880 Li + 0.7499727846029843 0.5010086230436720 0.7477810290753526 Li + 0.2495976843037827 0.2521652877667543 0.0019828987822685 Li + 0.7514119164055995 0.2510762762818218 -0.0007775814673744 Li + 0.2499249946021257 0.7511398739726017 0.0003840569829247 Li + 0.7508667053110301 0.7513743348684992 0.0002315025035799 Li + 0.2498589047887485 0.2499433400118381 0.5005418167199444 Li + 0.7505642921078272 0.2496491738025483 0.4982672931360979 Li + 0.2505204540378066 0.7498825204326653 0.4995000576033244 Li + 0.7498294257517336 0.7497103119401618 0.4978877066379823 Li + 0.2509760812296839 0.0008105942586710 0.0005741174462035 Cl + 0.7517560206504289 -0.0009727243031857 0.0003983392051055 Cl + 0.2509216090531762 0.5000341433208644 0.0003580617321767 Cl + 0.7495796539235207 0.5007264151934299 -0.0005429109212399 Cl + 0.2498899217852929 0.0022383342591125 0.5014288253856047 Cl + 0.7499603903569024 -0.0008224359289994 0.4994741785974084 Cl + 0.2517386530910602 0.5002113798443392 0.5008009643508555 Cl + 0.7494692579140491 0.4995336530956118 0.5003691482855454 Cl + 0.2510684475884278 0.2522856237204412 0.2492022931891132 Cl + 0.7490065024805294 0.2488994440719185 0.2513326644653078 Cl + 0.2510848298225042 0.7485641775750158 0.2499807263488340 Cl + 0.7499363232553979 0.7508233886560136 0.2491821128698781 Cl + 0.2483413077256022 0.2488635281523889 0.7521560039186526 Cl + 0.7508874914858259 0.2503800148455723 0.7501513547357441 Cl + 0.2496361073254529 0.7501569774017701 0.7504841292332062 Cl + 0.7505941762478127 0.7504878596513261 0.7489940619062694 Cl + -0.0002065548507736 0.0010764989789523 0.2492721059837115 Cl + 0.5004863365404274 0.0005351698918289 0.2504987508502386 Cl + 0.0015380598397025 0.4999494843228475 0.2499790477853715 Cl + 0.4998183607446631 0.5002476497551156 0.2494797650636697 Cl + 0.0002144918594409 -0.0001747468987436 0.7504873216518506 Cl + 0.4994364902495012 0.0004550349757071 0.7500380039046337 Cl + -0.0009563569032847 0.5002520509077153 0.7490332226714758 Cl + 0.5016562176259718 0.4992988329021426 0.7529164732844077 Cl + -0.0003016177893814 0.2527951296937161 -0.0001772828709449 Cl + 0.5005645075138592 0.2499886928695317 0.0002477281531862 Cl + -0.0022243869865852 0.7495679602334093 -0.0011225471495684 Cl + 0.5000447130765907 0.7496787170711563 -0.0015878291457168 Cl + 0.0002350793809027 0.2505211934191207 0.5004490513446882 Cl + 0.4997630474643239 0.2517214647764813 0.5001420016698440 Cl + -0.0014508720905036 0.7497590471003898 0.4994950800254713 Cl + 0.5012657213844509 0.7503701864512616 0.4993009172248070 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/CONTCAR.gz new file mode 100644 index 000000000..e876e82c8 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/INCAR.gz new file mode 100644 index 000000000..c1a6be595 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/INCAR.orig.gz new file mode 100644 index 000000000..c6ac6f4fc Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..b3fa659b0 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..2c7c13a47 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/OUTCAR.gz new file mode 100644 index 000000000..a217c9ac0 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POSCAR.gz new file mode 100644 index 000000000..07afbdd2d Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..8f83d168e Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/custodian.json.gz new file mode 100644 index 000000000..a459c161e Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/phonon_info.json new file mode 100644 index 000000000..8854568fd --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 5, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.16848935619905, 0.0, 6e-16], [1.6e-15, 10.16848935619905, 6e-16], [0.0, 0.0, 10.16848935619905]], "pbc": [true, true, true], "a": 10.16848935619905, "b": 10.16848935619905, "c": 10.16848935619905, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1051.403249941864}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [-0.0016572138793382082, 0.000601889553412033, 0.001659826720930522], "xyz": [-0.016851361692995906, 0.006120307517477657, 0.016877930344916782], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49796367708205524, -0.00013484970754830451, 0.0011920047837043265], "xyz": [5.063538350182619, -0.0013712178158914892, 0.012120887955636093], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0008819290963379465, 0.5018314272786443, -0.0012142141112847487], "xyz": [0.008967886629035459, 5.102867526889072, -0.012346723266745354], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49978448146351556, 0.5010756775249277, -0.0037833139123684767], "xyz": [5.082053180155221, 5.095182693562454, -0.038470587249078037], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0019183702385502618, -0.0005542264231978884, 0.5020660164459824], "xyz": [-0.019506927351947367, -0.005635645485211999, 5.105252944340229], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5025361364892421, 0.000387689410326353, 0.5005893831318023], "xyz": [5.1100333549962516, 0.0039422156424146065, 5.090237814201981], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0009376839575113751, 0.4983823644291656, 0.4995462976518418], "xyz": [-0.009534829341432223, 5.067795768015286, 5.079631210601396], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4996815321241334, 0.5022012383723733, 0.5008167377860953], "xyz": [5.081006340893485, 5.10662794705946, 5.092549667584241], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0044575860720608654, 0.2505764965143964, 0.24904265393711228], "xyz": [0.04532691652809245, 2.547984437720288, 2.5323875757990897], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4979900900197918, 0.24880207200118434, 0.2499119387055634], "xyz": [5.06380692985886, 2.5299412209443126, 2.5412268887145912], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0010367406472324059, 0.7463780786726917, 0.2515547490909865], "xyz": [-0.01054208623652044, 7.589537548683563, 2.5579317886330193], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49953855520365004, 0.748792466114379, 0.2482537266287967], "xyz": [5.079552481599368, 7.6140882216861, 2.5243653768616685], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0016667461840296238, 0.25039743165735884, 0.7490945839247939], "xyz": [0.016948290831791012, 2.5461636186274323, 7.617160303425623], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5003059148462001, 0.25093154588841643, 0.7507800788885107], "xyz": [5.087355369957014, 2.551594753500936, 7.634299241024105], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.001897026015963708, 0.7510050677903212, 0.7494411910319195], "xyz": [-0.019289888851758454, 7.636587038277427, 7.6206847741052135], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5004631533982213, 0.7509503702855026, 0.7491653944849049], "xyz": [5.088954248499627, 7.6360308472818685, 7.6178803398524195], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24960248988047798, -0.0008849866341974036, 0.25004116410742616], "xyz": [2.538080261630421, -0.00899897717021472, 2.542540915837983], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7507317647971311, -0.0021931583421850686, 0.2500529608976826], "xyz": [7.633807959700157, -0.022301107258968025, 2.542660871374143], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25038021039715036, 0.5000398085791665, 0.24897018967735585], "xyz": [2.545988504426303, 5.084649471213065, 2.531650723745052], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7518341959869189, 0.49891083851909795, 0.24757603369279443], "xyz": [7.645018019519457, 5.07316955117379, 2.5174742634551586], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25086300248663007, -0.0005432256066627173, 0.7501511544128296], "xyz": [2.5508977706494336, -0.005523783799364613, 7.627904029187288], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7501316454686683, 0.00021928892320758768, 0.7490506037630749], "xyz": [7.627705652696233, 0.0022298370815687064, 7.6167130916192995], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24836049537581018, 0.500010986575451, 0.7460129137956191], "xyz": [2.52545105372925, 5.084356394975059, 7.585824373517792], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7482373725426732, 0.5016644663001454, 0.7504221046475053], "xyz": [7.608443758610517, 5.101169785956305, 7.630659183764648], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24936847392191563, 0.2531080271057715, 0.0018238510493664558], "xyz": [2.5357006728466, 2.5737262795935782, 0.018545809982775576], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7468966891379534, 0.24755414598385078, 0.0017275163596233304], "xyz": [7.59481103367959, 2.5172516985197326, 0.017566231715490162], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.252325575496868, 0.7500831819976794, 0.000960864054420493], "xyz": [2.5657699287367035, 7.627212852407318, 0.00977053591012965], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7525799600453457, 0.7517179035914965, 0.0013396335168565647], "xyz": [7.6526013134098045, 7.6438355015343955, 0.01362204915736438], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25050568652849137, 0.2471183661379444, 0.4987560208942097], "xyz": [2.5472644071323005, 2.5128204757949875, 5.071595289802962], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7476460828161118, 0.2484524922731309, 0.5012456434328171], "xyz": [7.602431235319546, 2.526386523200458, 5.096910990087745], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24944845951395211, 0.7521729148730777, 0.4986177802265425], "xyz": [2.536514005487873, 7.648462278908105, 5.070189591045196], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7486329225849195, 0.7507393610167804, 0.5009314295885626], "xyz": [7.612465905004942, 7.633885201778807, 5.093715909956874], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24953656599892132, -0.0016683976836744522, -0.0017272381675539886], "xyz": [2.537409915342493, -0.016965084088350818, -0.017563402922393334], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7502814863473782, -0.0019464338528220732, -0.0014468222419595214], "xyz": [7.629229308076519, -0.01979229191496676, -0.01471199656767699], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2488550019821441, 0.49845834066793554, -0.0007347549919071037], "xyz": [2.5304794388923266, 5.0685683315905425, -0.007471348314621054], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7480557362819863, 0.5009333375087057, 0.0015147823555397208], "xyz": [7.606596792227022, 5.093735310622541, 0.015403048259264526], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2507752502562854, 0.0019153740877979983, 0.5007234894384732], "xyz": [2.550005463029191, 0.019476461024913412, 5.091601472753962], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7471615383754977, -0.004370815972925603, 0.5009874240621965], "xyz": [7.597504150332556, -0.044444595698598786, 5.094285289166026], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25327007793754674, 0.49997552274476054, 0.49717077583874547], "xyz": [2.575374091751649, 5.083995781390153, 5.055475742329508], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7473141582916785, 0.5021307933211029, 0.49929422501299076], "xyz": [7.599056064325786, 5.10591162730542, 5.077068012656251], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24774828984111405, 0.25100322446641765, 0.25089541847397806], "xyz": [2.519225848265886, 2.5523236163584087, 2.5512273922717528], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7506828568123717, 0.25201149019038144, 0.24889183688654606], "xyz": [7.633310639377697, 2.562576155640755, 2.5308539942256743], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2473965890611211, 0.7518103998664251, 0.24903201668463257], "xyz": [2.5156495826279617, 7.644776048921495, 2.532279411010471], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7507407260687505, 0.750535200457739, 0.2508221498025082], "xyz": [7.633899082295237, 7.6318091973072395, 2.5504823605657694], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2485054267622305, 0.2483820242599818, 0.7509550599081382], "xyz": [2.526924786989444, 2.525669969958799, 7.636078533659723], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7477879141175464, 0.24844099368806372, 0.7511607374502128], "xyz": [7.60387344539856, 2.526269599960591, 7.638169963557119], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2497863258521172, 0.7504092520678998, 0.7501034483402866], "xyz": [2.539949595751323, 7.630528492445729, 7.627418930496409], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7463834083106072, 0.750512986936433, 0.7479557250578657], "xyz": [7.58959174304998, 7.631583319352275, 7.605579829159051], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.003215259614100986, -0.0004308339700774338, 0.25413437284611373], "xyz": [-0.03269433316340254, -0.004380930639021365, 2.5841626653300285], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4960735000711434, 0.0009412617674294296, 0.2510735911990537], "xyz": [5.04431810536583, 0.00957121026350326, 2.5530391397302497], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0005816702325600707, 0.5011317564771398, 0.2501218717854082], "xyz": [0.005914707568605706, 5.0957529317911305, 2.543361591002507], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5000472425159828, 0.5015123365703406, 0.25015386843203785], "xyz": [5.084725063120457, 5.099622856418024, 2.5436869485631948], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0011828198313248639, 0.0015813323500259357, 0.7491183321471089], "xyz": [0.012027490865128035, 0.016079761169851957, 7.617401786971461], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49976987015200713, -0.00020468553848329612, 0.751075897347432], "xyz": [5.081904605189666, -0.002081342719435268, 7.637307267875012], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0011148946764238871, 0.49890795179972774, 0.7489931901639457], "xyz": [0.011336794650500078, 5.0731401975986, 7.616129282047653], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4985986763697139, 0.4994555015225422, 0.7490569488795221], "xyz": [5.069995333680371, 5.078707951127028, 7.616777611868358], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.003200829596220041, 0.25023281600511965, -0.003037422808138019], "xyz": [-0.032547601680169985, 2.5444897261197745, -0.030886001494827526], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5000007335498439, 0.25271784400749514, 0.001480784431255472], "xyz": [5.084252137193305, 2.569758706911786, 0.015057340728046983], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.004035151008367748, 0.7513120670138136, -0.0004316036173492947], "xyz": [-0.041031390079242114, 7.639708756613871, -0.0043887567891128625], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5007169287565519, 0.7475480669529982, -0.0002448475905081029], "xyz": [5.091534760529678, 7.601434562058738, -0.0024897301179718787], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.002180191454764699, 0.2503459437856565, 0.5002339474552479], "xyz": [-0.022169253602250565, 2.5456400647520536, 5.086623570308123], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5010539054839064, 0.24939002713870184, 0.49761180600633503], "xyz": [5.094961304795067, 2.535919836502082, 5.0599603528944055], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0007380378262474878, 0.7494556525257466, 0.5002166546677724], "xyz": [0.007504729780671063, 7.620831825651268, 5.0864477287827405], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4997310609038111, 0.7479403782284876, 0.5023583045359835], "xyz": [5.081509973762463, 7.605423775087868, 5.10822507267235], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/vasprun.xml.gz new file mode 100644 index 000000000..0933903d4 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_6/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/POSCAR new file mode 100644 index 000000000..19df20e1a --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.2056952920104589 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.2056952920104589 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.2056952920104589 +Li Cl +32 32 +direct + -0.0009736047290245 -0.0010419680139902 -0.0006252155267309 Li + 0.5010401924206203 -0.0001542316783745 0.0010716844344161 Li + -0.0020330354367623 0.5006865117846093 0.0016408863720246 Li + 0.4996106741389105 0.5022769609317120 -0.0009795517123249 Li + -0.0005478771867998 -0.0019630562782191 0.4996413187865651 Li + 0.4987690270100467 0.0019997848207343 0.5005832909330649 Li + 0.0015273755280417 0.5018085623127654 0.4989132488684170 Li + 0.4984956913118535 0.5016244947657974 0.4991089679035201 Li + 0.0003728756632868 0.2495431460810465 0.2501029634093719 Li + 0.4995808507874545 0.2504254053355442 0.2494555914028626 Li + 0.0008445932608459 0.7492643724341461 0.2509175063592641 Li + 0.4987143023022027 0.7495366663051178 0.2490424714383944 Li + 0.0002620176039665 0.2494430066356401 0.7506006500054865 Li + 0.5002641124822721 0.2490917900491536 0.7494459644690117 Li + -0.0000979788433435 0.7496488320587750 0.7500828526987798 Li + 0.5004839168400032 0.7500443453334277 0.7509760085387350 Li + 0.2492681449229353 0.0014242402044572 0.2490639983795908 Li + 0.7514868758516515 0.0007582431575331 0.2515094572897762 Li + 0.2513833344138564 0.5016220420224802 0.2486805964275938 Li + 0.7488044741654396 0.4992359448009197 0.2512461513301924 Li + 0.2526383924872354 -0.0005467201225190 0.7490528539130296 Li + 0.7490467350267856 -0.0000346977141062 0.7503150569346515 Li + 0.2498164049109418 0.4994272485858663 0.7505520004481774 Li + 0.7505386627473066 0.4991167049219467 0.7492097179623410 Li + 0.2507510081909996 0.2515018343942435 -0.0001639997685111 Li + 0.7506614259598865 0.2506049172938117 -0.0007414343629656 Li + 0.2490222360078914 0.7498764480156069 -0.0005380297703826 Li + 0.7507112397022787 0.7484922202559077 -0.0003652735913656 Li + 0.2507705871503999 0.2498418032174614 0.4998482165293708 Li + 0.7499246439332978 0.2497708105965322 0.4998069602323026 Li + 0.2501212957535678 0.7500146173098745 0.4991219451529615 Li + 0.7512350212524610 0.7500567916108336 0.5004495570548889 Li + 0.2489881997090957 -0.0018269039142503 -0.0002521159341563 Cl + 0.7505806473406256 -0.0016772578826808 -0.0009007899565503 Cl + 0.2494663100473014 0.5010864683946120 0.0021103143941934 Cl + 0.7495299588567694 0.5009330707491136 0.0003822441827802 Cl + 0.2490898907182358 0.0009695465864715 0.5006287049107530 Cl + 0.7501726671268508 -0.0002438587416149 0.4999138162998511 Cl + 0.2513645493024178 0.5010505498122394 0.5017919355166571 Cl + 0.7503415107139865 0.5015090713270933 0.4990644655227373 Cl + 0.2510069434275722 0.2521257282296860 0.2503761543632684 Cl + 0.7498964863974539 0.2506975144344770 0.2502491883447938 Cl + 0.2493814982384442 0.7487690752613601 0.2514980813449127 Cl + 0.7486808364320807 0.7499734239164214 0.2504506416927592 Cl + 0.2494412813413531 0.2498941092137860 0.7490926761698794 Cl + 0.7503957521658523 0.2499747704006838 0.7509484956145082 Cl + 0.2491966449012928 0.7502451610904671 0.7493941172338818 Cl + 0.7503692616886539 0.7516757608079546 0.7492386347934634 Cl + -0.0005438138048971 0.0006447968861975 0.2489258364579552 Cl + 0.4984582257387913 0.0004109972859741 0.2499974029310660 Cl + 0.0010295353298590 0.4998465244898349 0.2500543766698602 Cl + 0.4991448764124357 0.4999991000189916 0.2498677321209036 Cl + 0.0001895417022230 0.0005433123059712 0.7500906482058002 Cl + 0.4990272160351097 -0.0000209270104570 0.7481559298959073 Cl + 0.0003502765611145 0.5001027630726560 0.7493115125341366 Cl + 0.5013673477921707 0.4994101075031916 0.7510827547131887 Cl + -0.0011345068624317 0.2511676169517712 -0.0013218239492059 Cl + 0.4954382230021082 0.2480073975149641 -0.0008310506334876 Cl + -0.0003037745324471 0.7493079835217609 0.0000241945063705 Cl + 0.5007798998950950 0.7499233872462799 0.0016530464765466 Cl + -0.0002315196135088 0.2508005372914915 0.4995305925241498 Cl + 0.4999122095287087 0.2496327666272311 0.5010147885095584 Cl + -0.0004309333561539 0.7490366759390805 0.4979711006953852 Cl + 0.4994398438969583 0.7502888517225504 0.4997669800426794 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/CONTCAR.gz new file mode 100644 index 000000000..a4a20617a Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/INCAR.gz new file mode 100644 index 000000000..b019ef8ba Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/INCAR.orig.gz new file mode 100644 index 000000000..ffdb5ae8c Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..ba3593757 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..d0a0816c6 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/OUTCAR.gz new file mode 100644 index 000000000..d8f61afcb Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POSCAR.gz new file mode 100644 index 000000000..c6c19169f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..f99d45175 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/custodian.json.gz new file mode 100644 index 000000000..fd38b5ac0 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/phonon_info.json new file mode 100644 index 000000000..176c99f13 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 6, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.422701590104026, 0.0, 6.149999999999999e-16], [1.6399999999999998e-15, 10.422701590104026, 6.149999999999999e-16], [0.0, 0.0, 10.422701590104026]], "pbc": [true, true, true], "a": 10.422701590104026, "b": 10.422701590104026, "c": 10.422701590104026, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1132.246302956925}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [-0.001474048300292448, -0.0008073493191741317, 0.0010170679059047655], "xyz": [-0.015363565563348235, -0.008414761032725626, 0.01060059528011737], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.500008977365109, 0.001605745030028216, 0.0005626736153545853], "xyz": [5.211444363449609, 0.016736201277776724, 0.005864579185466126], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-4.287903239310597e-05, 0.5002785208659057, 0.00025908643521279463], "xyz": [-0.0004469153591049272, 5.214253734923966, 0.0027003806002670857], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4990530907283462, 0.4992441960571446, -0.0009720335913012449], "xyz": [5.201481442280664, 5.203473276095007, -0.010131216057689399], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.00037972011915959127, -0.00041230163843011526, 0.4990307853928497], "xyz": [0.003957709489759161, -0.0042972969424680575, 5.201248960424915], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5006988852430534, -0.0005340906118276528, 0.5011193853978905], "xyz": [5.218635067386086, -0.005566667069155709, 5.223017815018546], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0005755757272846135, 0.49730909456194966, 0.5008844811217645], "xyz": [-0.005999054047993808, 5.183304290664026, 5.2205694778462455], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49767865968912567, 0.49774403840270737, 0.49983447973771905], "xyz": [5.187156157702692, 5.187837580524698, 5.209625626751144], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0012948326066219713, 0.2505786052282883, 0.2498252256396532], "xyz": [0.013495653867957771, 2.611706027158929, 2.6038537765225107], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5007834135542556, 0.2498446091620151, 0.2482344220868582], "xyz": [5.219516080749662, 2.6040558051918534, 2.5872733058032513], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0003109067386878383, 0.7486476369226973, 0.2495987290525978], "xyz": [-0.003240488159694561, 7.802930915781819, 2.6014930701844556], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5003542976322649, 0.7508392222083449, 0.2500694648073577], "xyz": [5.215043533547192, 7.825773155223386, 2.6063994084841107], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0015139630030622257, 0.2497306582014431, 0.7495826212298844], "xyz": [0.015779584599375736, 2.602868128333906, 7.81267597820706], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5019646500373415, 0.25012809191799834, 0.7507995742606992], "xyz": [5.23182775612021, 2.6070104613634073, 7.825359916496416], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0016191723366899872, 0.7514379257650309, 0.7510254324543144], "xyz": [0.016876150088272413, 7.832013263735658, 7.827713969050148], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5001579732811422, 0.7510244589554372, 0.7508996965958666], "xyz": [5.212997303420568, 7.827703822561851, 7.826403461718371], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24991070519383424, -0.001992760342096208, 0.2521791185030209], "xyz": [2.6047447044077945, -0.020769946386262388, 2.6283876994124675], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7494681075189469, 0.002158886167652053, 0.2492612200763942], "xyz": [7.811482435969983, 0.02250142629244064, 2.597975314841504], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24938216697944973, 0.5001450283619044, 0.25054532345274383], "xyz": [2.599235908320299, 5.212862382390244, 2.611359141144041], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7501139119657346, 0.4997666910638811, 0.25012909506543896], "xyz": [7.818213463004414, 5.208919085632541, 2.6070209168698324], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24936047724294738, -0.0008642290803582143, 0.7510637887289131], "xyz": [2.5990098426691666, -0.0090076018100637, 7.828113745054397], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7504366165254471, -2.844581120063675e-05, 0.7500680171823486], "xyz": [7.821576916332063, -0.00029648220163267555, 7.817735115372639], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2494199594496144, 0.49979712998120523, 0.7496322689525348], "xyz": [2.5996298079591784, 5.209236341384536, 7.813193441604874], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.750342879831728, 0.4993805821934089, 0.7497288538220788], "xyz": [7.820599926745387, 5.204894788094317, 7.81420011687825], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.250893233694, 0.25053217783624143, -0.0011861149934493955], "xyz": [2.6149853057687955, 2.6112221283060184, -0.012362522628270933], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7511781987718489, 0.2486992768862248, -0.0005314771201659808], "xyz": [7.829306206790828, 2.5921183486597767, -0.005539427425457262], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25097859079216567, 0.7481125484101533, -0.0029672325812301905], "xyz": [2.6158749573315743, 7.79735384789128, -0.030926579742595765], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7496521487146453, 0.7496951369758262, -0.0005086627448809929], "xyz": [7.813400642433034, 7.8138486962512, -0.005301639999896882], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24963406327643187, 0.24933779876862397, 0.5003852677237572], "xyz": [2.601861348255396, 2.5987734716987747, 5.2153663255690335], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7515978092591936, 0.2501746999264201, 0.500403712247314], "xyz": [7.8336796816845, 2.6074962427268966, 5.215558567334037], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2502805862681499, 0.7487207864289668, 0.5001953111374727], "xyz": [2.608599864469215, 7.803693331257129, 5.213386464755116], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7498350031915709, 0.7502248103535046, 0.5000963774155145], "xyz": [7.815306480080444, 7.819369323806964, 5.212355308093947], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2496160065738541, -0.002748124206994783, 0.0009160909862843752], "xyz": [2.601673148632726, -0.028642878542047893, 0.009548142979426275], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7504001799774311, -0.00023552574989779321, 1.1743456972246983e-05], "xyz": [7.821197149065119, -0.0024548146079701725, 0.0001223985476584182], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.249377867346553, 0.5011269297550998, -0.0013560684815601897], "xyz": [2.5991910945296697, 5.223096447602427, -0.01413389711904688], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7496465585781977, 0.5011330188315917, -0.0003362291891448109], "xyz": [7.8133423781089935, 5.2231599122296615, -0.0035044165043382385], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25060863603874445, 9.34436469873728e-05, 0.5002726507913042], "xyz": [2.612019029334823, 0.0009739352480404097, 5.214192552888083], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7512744488523776, 0.0002771693589256132, 0.5020624294582168], "xyz": [7.830309392658202, 0.0028888535180021024, 5.2328468818456475], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25184457391369974, 0.5000232790422663, 0.4998909445249318], "xyz": [2.62490084098939, 5.211593425562858, 5.210214142378612], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7501239654591043, 0.5021869391545629, 0.49963842124058006], "xyz": [7.818318247565745, 5.234144609255737, 5.2075821675412595], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2496418067385077, 0.25136789676979987, 0.24901037749197566], "xyz": [2.6019420560498867, 2.6199325773636977, 2.595360857438019], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7495364404661267, 0.2499241085046563, 0.2518636616803767], "xyz": [7.81219464988721, 2.604884403116812, 2.6250997870854853], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25153119568836585, 0.7498784808589679, 0.25038507767046536], "xyz": [2.621634593261899, 7.815759634833556, 2.6096889471742797], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7501755681230512, 0.7508132147942332, 0.2510216551823572], "xyz": [7.818856086733318, 7.825502087706971, 2.6163238046196997], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2493832638441579, 0.2510307909948907, 0.7496298392139262], "xyz": [2.5992473406138368, 2.6164190244675183, 7.813168117164414], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7491726728175602, 0.25052510259282057, 0.7504608687677748], "xyz": [7.808403208238068, 2.611148385155165, 7.821829690216736], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24951200951264801, 0.7515685293326859, 0.7466116377481761], "xyz": [2.6005892182975288, 7.83337450574793, 7.781710303948087], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7508704329063504, 0.7504947019343904, 0.7493879181202706], "xyz": [7.826098455015117, 7.822182323216218, 7.810646645796891], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0007429309916989727, -0.0010852908826771337, 0.25117588357077725], "xyz": [0.007743348028518442, -0.011311663008604363, 2.6179312810889237], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5009341263124467, -0.0011306472856196217, 0.250077873114722], "xyz": [5.2210869148541095, -0.011784399261674433, 2.6064870457626466], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00027286669675864977, 0.4979609975067417, 0.24898281103738892], "xyz": [0.0028440081541936287, 5.190098880523304, 2.5950735405079643], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4987939712595446, 0.49937167085439144, 0.24918859848242855], "xyz": [5.198780717381158, 5.20480190786697, 2.597218401638602], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.000354584681319463, 0.00046581614477182075, 0.7495339125775151], "xyz": [0.003695730321814897, 0.004855062672809383, 7.812168302458559], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5000173794223041, 0.0001041149957654647, 0.7501558165554586], "xyz": [5.211531935584497, 0.0010851595319183829, 7.818650222038363], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0014657298531899952, 0.4999519922400712, 0.7504799475473415], "xyz": [-0.015276864871505483, 5.2108504244962655, 7.822028542642863], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4988775187165079, 0.4998815035395075, 0.7490714726707015], "xyz": [5.199651507593699, 5.210115741804816, 7.807348429306486], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0003944644485893975, 0.2504486852965937, 0.000605984708513534], "xyz": [0.0041113852355526325, 2.61035191048027, 0.00631599778500289], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49897760960141435, 0.24857957009084805, -0.0003197913131652183], "xyz": [5.200694725018967, 2.590870680453257, -0.0033330894282281157], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0019077194655032117, 0.7508119719596718, 0.0017664349898811383], "xyz": [-0.019883590706571495, 7.8254891340132104, 0.01841102477784999], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4985624493964915, 0.7487275003868076, -0.0022033707952926734], "xyz": [5.196367634090971, 7.803763308836192, -0.02296507629168495], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0007482245601414109, 0.25078514578617855, 0.49843829960279123], "xyz": [-0.007798521312740358, 2.613858737760073, 5.195073657838759], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5002308827911192, 0.25137478362148064, 0.4996103155766154], "xyz": [5.213757217486139, 2.6200043569636615, 5.207289230592765], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.00024025419805727581, 0.7500261694618189, 0.4993187287544517], "xyz": [-0.0025040978121195065, 7.817298949069332, 5.204250108157746], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5008193111882933, 0.7496718137979961, 0.4992286313680658], "xyz": [5.219890231077028, 7.813605605728543, 5.2033110499853965], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/vasprun.xml.gz new file mode 100644 index 000000000..ddabaa614 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_7/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/INCAR new file mode 100644 index 000000000..af506cad3 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = -1 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KSPACING = 0.2 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LREAL = False +LVTOT = False +LWAVE = False +NELM = 200 +NSW = 0 +PREC = Accurate +SIGMA = 0.05 +SYMPREC = 1e-9 +ISYM = 0 +LOPTICS = False +NPAR = 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/KPOINTSbak b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/KPOINTSbak new file mode 100644 index 000000000..9b5cf2a57 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/KPOINTSbak @@ -0,0 +1,4 @@ +pymatgen with grid density = 1629 / number of atoms +0 +Gamma +2 2 2 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/POSCAR new file mode 100644 index 000000000..5d92aa8da --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/POSCAR @@ -0,0 +1,72 @@ +Li32 Cl32 +1.0 + 10.2880028407615729 0.0000000000000000 0.0000000000000006 + 0.0000000000000016 10.2880028407615729 0.0000000000000006 + 0.0000000000000000 0.0000000000000000 10.2880028407615729 +Li Cl +32 32 +direct + -0.0010139568333647 -0.0007978766179602 0.0006465257298316 Li + 0.5017716041599133 -0.0014012276557219 0.0002272628014675 Li + 0.0003301120141675 0.5002247411052525 -0.0000096479586739 Li + 0.5017533507843791 0.5013295524966364 -0.0002540455797716 Li + -0.0004350755487870 0.0005538901093764 0.4990192265305165 Li + 0.4989026513492840 0.0010298836670764 0.5010015948549280 Li + 0.0001383808894717 0.5005762820999414 0.4990176545810796 Li + 0.4982043505718707 0.4997764347065126 0.5003663434955682 Li + -0.0004568587134045 0.2497876235142523 0.2503362363766234 Li + 0.4997965176854695 0.2503954919676977 0.2509906245395687 Li + -0.0010164177403806 0.7515753768227453 0.2482219430193560 Li + 0.5012005823319160 0.7478280625605194 0.2496920177658683 Li + 0.0012595350117456 0.2501677778900692 0.7498771797692493 Li + 0.5000168885691629 0.2512649522589031 0.7506019320981528 Li + -0.0002184054843625 0.7496339896202839 0.7510886458913593 Li + 0.5003851258030800 0.7506218201268255 0.7484922765893725 Li + 0.2516792748930570 0.0001630889618208 0.2512754379727553 Li + 0.7516178817153502 0.0000833520342998 0.2503567012170577 Li + 0.2511370177889101 0.5007206305732123 0.2505444877820945 Li + 0.7502877546169102 0.4998181904720030 0.2500111323615955 Li + 0.2502849250647722 0.0013067358503437 0.7508208484896645 Li + 0.7491569854033485 0.0002052736690232 0.7494706915385477 Li + 0.2497031749460346 0.4984092214473995 0.7506756550843128 Li + 0.7500139247635699 0.5009063342745335 0.7501260032935708 Li + 0.2498770944956004 0.2520463979192601 -0.0014836412024143 Li + 0.7487452481371626 0.2509107640421940 0.0005785796230864 Li + 0.2485545612865533 0.7485527379882864 -0.0006479281174119 Li + 0.7511575782287316 0.7501758137744179 0.0011025275932365 Li + 0.2498752723387478 0.2507024770166204 0.4983718746891613 Li + 0.7492882672212245 0.2481320050093874 0.5007574589252297 Li + 0.2502273934442308 0.7480707740065338 0.4987977778752326 Li + 0.7496615340623960 0.7507547065009443 0.5013019393845020 Li + 0.2504297307273046 0.0004476979949708 -0.0009040013033761 Cl + 0.7503219423484838 0.0001135416983501 -0.0006716505642286 Cl + 0.2490363714691138 0.4994967887035959 -0.0001468057551663 Cl + 0.7510076875435960 0.5003775627033956 -0.0008790397168586 Cl + 0.2500752213619127 0.0006165611200548 0.4987650214457744 Cl + 0.7492710776580833 0.0027208485638531 0.5002858235131187 Cl + 0.2502176206138823 0.4991647794641286 0.4987715431045156 Cl + 0.7505578078396081 0.4980474242208125 0.4992682772407481 Cl + 0.2501615517604958 0.2493435750672688 0.2498387428954323 Cl + 0.7502977728364295 0.2485324433023190 0.2493088621937825 Cl + 0.2496139425341401 0.7497545750558339 0.2490647749474762 Cl + 0.7502959666693358 0.7489214801601256 0.2492035722634462 Cl + 0.2515303400673027 0.2491190823108006 0.7504377745031833 Cl + 0.7502990112059246 0.2512424507193958 0.7497103298325126 Cl + 0.2502245166163954 0.7508564391389447 0.7505162461998436 Cl + 0.7485160066519265 0.7495511445914740 0.7514503181075048 Cl + -0.0005893808787893 0.0000532298701799 0.2503414473572807 Cl + 0.4977059710143405 0.0006765278816242 0.2492598507766792 Cl + -0.0003862298770129 0.4995631765525852 0.2507143335162026 Cl + 0.5004150791283821 0.5005906369869849 0.2499945941783468 Cl + -0.0001029021059317 -0.0000259518307734 0.7485600419272003 Cl + 0.5012059744692601 -0.0002580313875956 0.7494037292255167 Cl + -0.0000826908246447 0.4996955123081374 0.7510182660092281 Cl + 0.5002080185711528 0.5020711287224069 0.7480198015340143 Cl + -0.0004727949944145 0.2497706914340954 -0.0004752855922375 Cl + 0.4991792124619537 0.2499525530884235 0.0014430641474076 Cl + -0.0000959672428517 0.7493805817180590 0.0016281574311359 Cl + 0.4986184444142382 0.7501914095090395 -0.0007183904071603 Cl + -0.0007368049828682 0.2504253852256240 0.4994430293268587 Cl + 0.5005413272729582 0.2497369282021540 0.4994459831305157 Cl + -0.0012363893849440 0.7528392317753633 0.5000239419890840 Cl + 0.5002519747453854 0.7477635716362089 0.5011746454592529 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/CONTCAR.gz new file mode 100644 index 000000000..3125a716e Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/INCAR.gz new file mode 100644 index 000000000..afbbecefd Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/INCAR.orig.gz new file mode 100644 index 000000000..bb10895c4 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/KPOINTSbak.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/KPOINTSbak.gz new file mode 100644 index 000000000..75a06d664 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/KPOINTSbak.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/KPOINTSbak.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/KPOINTSbak.orig.gz new file mode 100644 index 000000000..66cbed64d Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/KPOINTSbak.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/OUTCAR.gz new file mode 100644 index 000000000..62ec9d9b6 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POSCAR.gz new file mode 100644 index 000000000..de3f54fd0 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..2c3856710 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/custodian.json.gz new file mode 100644 index 000000000..e76fa1939 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/phonon_info.json b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/phonon_info.json new file mode 100644 index 000000000..72f15ddd1 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/phonon_info.json @@ -0,0 +1 @@ +{"displacement_number": 7, "original_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.084244678099525, 0.0, 3e-16], [8e-16, 5.084244678099525, 3e-16], [0.0, 0.0, 5.084244678099525]], "pbc": [true, true, true], "a": 5.084244678099525, "b": 5.084244678099525, "c": 5.084244678099525, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 131.425406242733}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [4e-16, 2.5421223390497625, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.5421223390497625, 0.0, 2.5421223390497625], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.542122339049763, 2.5421223390497625, 3e-16], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5421223390497625, 0.0, 1.5e-16], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.542122339049763, 2.5421223390497625, 2.542122339049763], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5421223390497625], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [4e-16, 2.5421223390497625, 1.5e-16], "properties": {}, "label": "Cl"}], "@version": null}, "supercell_matrix": null, "displaced_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.422701590104026, 0.0, 6.149999999999999e-16], [1.6399999999999998e-15, 10.422701590104026, 6.149999999999999e-16], [0.0, 0.0, 10.422701590104026]], "pbc": [true, true, true], "a": 10.422701590104026, "b": 10.422701590104026, "c": 10.422701590104026, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1132.246302956925}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0002564913505255602, -0.001037024136317385, 0.0013659923233108817], "xyz": [0.002673332806970684, -0.010808593114571463, 0.01423733036024222], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5001527419178858, 0.0014232249820035291, -8.168900076845837e-06], "xyz": [5.212942778482438, 0.014833849283003957, -8.514200782003354e-05], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.00023559774993796108, 0.5002753559109523, -0.0002983777954282773], "xyz": [0.0024555650429041384, 5.21422074754294, -0.0031099027228617317], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4996059416640524, 0.49774652369895434, -0.0010000769093410423], "xyz": [5.207243642607339, 5.187863484025843, -0.010423503193214587], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0011883346206294622, -0.0016088389436278397, 0.499098014281847], "xyz": [0.012385657140010357, -0.016768448215971166, 5.201949667073169], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5013973916242399, -0.0012992062197021142, 0.4990253924358566], "xyz": [5.225915390955977, -0.013541238731962266, 5.201192751243488], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.001920597448156264, 0.4970515612905562, 0.5026094695893503], "xyz": [-0.020017814076847214, 5.180620098226769, 5.238548517890262], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4990818270176797, 0.4973027685094543, 0.500126315470468], "xyz": [5.2017809520491936, 5.1832383561066235, 5.212667343506916], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.00028910154917568333, 0.250100577830126, 0.2501775560100092], "xyz": [-0.0030132191762945217, 2.6067236902359903, 2.607526010833862], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5011937499390784, 0.24849752120539806, 0.25014409650941877], "xyz": [5.223792894440232, 2.5900155094044113, 2.607177272443854], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [-0.0010506839735278197, 0.7484558699731891, 0.24924118487960065], "xyz": [-0.010950965521583995, 7.8009321860922505, 2.5977664939640257], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5000958070567837, 0.7518371092851042, 0.24996739982913152], "xyz": [5.212349363415097, 7.83617383444507, 2.6053356156732588], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.002044568139836852, 0.2493165748263982, 0.7505870788571964], "xyz": [0.021309923602153995, 2.59855226088239, 7.823145140316438], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5015756734825303, 0.25006777010206105, 0.7512666008335326], "xyz": [5.227773569563866, 2.60638174507652, 7.830227595099708], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0012169294314582568, 0.7521961051368091, 0.7502747250897971], "xyz": [0.012683692320305594, 7.839915541079476, 7.81988957020829], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5003346445735223, 0.7509502021158925, 0.7501886485478015], "xyz": [5.2148386955805845, 7.826929865682252, 7.818992420097162], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2506226809013175, -0.001081112847465913, 0.2519504610436146], "xyz": [2.612165414746296, -0.011268116594364863, 2.6260044709467247], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7497536588226089, 0.001696315452521365, 0.25128613747589307], "xyz": [7.814458651996717, 0.017680189764312463, 2.61908042464109], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24950017839279937, 0.4990410625208248, 0.2508718749141597], "xyz": [2.600465906065869, 5.2013560758630035, 2.614762689580191], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7503439736859182, 0.49947090911388775, 0.2499784229647711], "xyz": [7.820611327661194, 5.205836238632021, 2.6054505065266174], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24909727629142533, -0.0008835419161683663, 0.7522311710897064], "xyz": [2.596266577693221, -0.009208893734571589, 7.840281023042497], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7508890195103569, -0.0012008616215317, 0.7509621587408254], "xyz": [7.82629217764225, -0.012516222332233347, 7.827054486015954], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24965078668770924, 0.4993225934141916, 0.7495503560549156], "xyz": [2.602035651380709, 5.204290388352961, 7.812339687916609], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7515250405333218, 0.49882426659963824, 0.7506139559508844], "xyz": [7.832921234969647, 5.199096476670524, 7.823425272243558], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2501299579262201, 0.24783509898175302, -0.0015888859904117816], "xyz": [2.607029910210268, 2.583111280240706, -0.01656048453875858], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7520766266360405, 0.24931872774815203, -0.00022389453275930538], "xyz": [7.838670252319531, 2.5985747001433768, -0.002333585902605394], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.251610021758377, 0.7491099661446309, -0.0009523499431790812], "xyz": [2.6224561738671457, 7.807749635298418, -0.009926059267107473], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7507206072773199, 0.7484573066052778, 7.738133832024413e-05], "xyz": [7.824536867193183, 7.800947159679805, 0.0008065225979557081], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25093957538864836, 0.2482540983942077, 0.5007525628937445], "xyz": [2.615468311423295, 2.58747838608315, 5.219194533521297], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7500261213811924, 0.24923434914581877, 0.49967847669177196], "xyz": [7.81729844793931, 2.5976952471506674, 5.20799965355609], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25075630842285485, 0.7481127503193562, 0.49908422226367527], "xyz": [2.613558174527506, 7.79735595233065, 5.2018059169834405], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7497241102503143, 0.7502619035541512, 0.4989540798499667], "xyz": [7.814150676045277, 7.819755935168326, 5.20044948144114], "properties": {"phonopy_masses": 6.941}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24967762944842686, -0.004067365693546197, 0.0015139566416921106], "xyz": [2.6023154254655223, -0.04239293888165851, 0.015779518296713067], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7501358662724438, 0.00039223789639963744, 0.0005498435062872028], "xyz": [7.8184422861918605, 0.004088178546503559, 0.005730854787288462], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24879205076375474, 0.5020412626177532, -0.002633901588454394], "xyz": [2.593085303100629, 5.232626266183889, -0.02745237027416067], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7498053133528741, 0.5004229019352153, -0.0002712459504414008], "xyz": [7.814997031751449, 5.21575857572464, -0.002827115598974097], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2505832174001917, 0.0011735081469959293, 0.5006983343546079], "xyz": [2.6117540984503607, 0.012231125229694502, 5.218629325640209], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7515765192589443, 0.0008767360471778283, 0.5015997911010824], "xyz": [7.833457782365048, 0.00913795819302187, 5.2280249403051], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2523838009666805, 0.5000340343431193, 0.5004301736705135], "xyz": [2.6305210436519197, 5.211705524854161, 5.215834366851696], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7506944853836698, 0.5019969209926125, 0.4999394662762223], "xyz": [7.8242646064907, 5.232164106657027, 5.210719870112942], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2505215287020969, 0.2498164305144454, 0.24862453467697643], "xyz": [2.611111135558637, 2.603762107557022, 2.591339332916596], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.751090123226237, 0.2507936656554571, 0.2526002375577605], "xyz": [7.8283882216615295, 2.6139475378151498, 2.6327768976539256], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.251456549416588, 0.7499687018667293, 0.25061081591081485], "xyz": [2.620856577446345, 7.816699981474612, 2.612041749490918], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7496563155025017, 0.7499290527398093, 0.2529518514722735], "xyz": [7.81344407161945, 7.816286730456416, 2.636441664559823], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2500818584584255, 0.2513765647656887, 0.7491101347588], "xyz": [2.606528583810802, 2.6200229212982316, 7.807751392713586], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.749033693018327, 0.2511915562168953, 0.7516995934201516], "xyz": [7.806954663263608, 2.61809463240254, 7.834740547620765], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24901753543824326, 0.7524280774964646, 0.7453412931995482], "xyz": [2.595435462575965, 7.842333319761317, 7.768469881801123], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7508440321057835, 0.7521638653647007, 0.7480574129544523], "xyz": [7.82582328734907, 7.839579515555457, 7.7967791874894745], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.000600426773556958, -0.0023862186301543374, 0.25065979800354526], "xyz": [0.0062580690874931314, -0.024870844710845462, 2.6125522752267054], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4997427354692878, -0.0010940977838234354, 0.25106630867656066], "xyz": [5.208669403618682, -0.011403454711185812, 2.6167892146647374], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0010206509953561548, 0.49790507234330406, 0.25008656666463563], "xyz": [0.01063794075224067, 5.189515989233415, 2.6065776560391547], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4985485476866313, 0.49777339697774553, 0.25027005605756913], "xyz": [5.196222740717506, 5.188143576191431, 2.60849011122665], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0015321618352134095, 0.0004303428490535834, 0.7503282597652124], "xyz": [0.015969265596175505, 0.0044853350971206804, 7.820447546154867], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49877800178084053, -0.0002439686017471132, 0.7490301600007607], "xyz": [5.198614272270075, -0.0025428119333650925, 7.806917839675802], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.003368000594395079, 0.4994913333595267, 0.750338796168933], "xyz": [-0.03510366515067208, 5.206049114449519, 7.820557363946678], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5002266876319504, 0.4988730638178076, 0.7488690916866096], "xyz": [5.2137134925940005, 5.19960507551393, 7.805239072701785], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0005657899585945202, 0.24868556937049685, 0.0012373280149393438], "xyz": [0.0058970599011084045, 2.5919754793138026, 0.01289630066878871], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4987724397726422, 0.24699472967986602, 0.0004675820189877804], "xyz": [5.198556301118383, 2.5743523617816537, 0.004873467852808448], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [-0.0026385303306072747, 0.7516522895624327, -0.0008664702651976475], "xyz": [-0.02750061427235691, 7.834247513627699, -0.009030961010852916], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.49819695537526504, 0.7495711380830632, -0.0025331358163071162], "xyz": [5.19255819897476, 7.812556292794428, -0.026402118700572873], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0005096312329094118, 0.24961107248246844, 0.49698499834933146], "xyz": [0.005311734261612011, 2.601621722070595, 5.179926332553424], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4994942933270977, 0.25083388771475434, 0.4980819215811905], "xyz": [5.206079965308228, 2.614366760336545, 5.1913592360663445], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.00013813588148381032, 0.7503189207746258, 0.49773446712931074], "xyz": [0.0014397490715929617, 7.82035020864283, 5.187737821998248], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5004863961011842, 0.7486802320142871, 0.49940278808827665], "xyz": [5.216420356469246, 7.803270644694762, 5.205126233510066], "properties": {"phonopy_masses": 35.453}, "label": "Cl"}], "@version": null}} \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/vasprun.xml.gz new file mode 100644 index 000000000..ca977f251 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/rand_static_8/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/INCAR new file mode 100644 index 000000000..db79a14e1 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +EDIFFG = -0.001 +ENAUG = 1360 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = True +LORBIT = 0 +LREAL = False +LVTOT = False +LWAVE = False +NELM = 500 +NPAR = 4 +NSW = 200 +PREC = Accurate +SIGMA = 0.05 +ISYM = 0 +LOPTICS = False \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/KPOINTS b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/KPOINTS new file mode 100644 index 000000000..45af23b15 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 966 / number of atoms +0 +Gamma +4 4 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/POSCAR new file mode 100644 index 000000000..e9b785714 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/POSCAR @@ -0,0 +1,16 @@ +Li4 Cl4 +1.0 + 5.0842446780995250 0.0000000000000000 0.0000000000000003 + 0.0000000000000008 5.0842446780995250 0.0000000000000003 + 0.0000000000000000 0.0000000000000000 5.0842446780995250 +Li Cl +4 4 +direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 Li + 0.0000000000000000 0.5000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.5000000000000000 0.0000000000000000 Li + 0.5000000000000000 0.0000000000000000 0.0000000000000000 Cl + 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl + 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cl + 0.0000000000000000 0.5000000000000000 0.0000000000000000 Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/CONTCAR.gz new file mode 100644 index 000000000..e3d50a1b5 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/INCAR.gz new file mode 100644 index 000000000..d82e96f7f Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/INCAR.orig.gz new file mode 100644 index 000000000..eb61b867e Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/OUTCAR.gz new file mode 100644 index 000000000..37c34f585 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POSCAR.gz new file mode 100644 index 000000000..847b1180c Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..43232b1e6 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/custodian.json.gz new file mode 100644 index 000000000..3e266c434 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/vasprun.xml.gz new file mode 100644 index 000000000..51b100c90 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_1_test/outputs/vasprun.xml.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/INCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/INCAR new file mode 100644 index 000000000..d802afb30 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/INCAR @@ -0,0 +1,26 @@ +ALGO = Normal +EDIFF = 1e-07 +EDIFFG = -0.001 +ENAUG = 1360.0 +ENCUT = 700 +GGA = Ps +IBRION = 2 +ISIF = 3 +ISMEAR = 0 +ISPIN = 1 +KPOINT_BSE = -1 0 0 0 +LAECHG = False +LASPH = True +LCHARG = False +LELF = False +LMIXTAU = 1 +LREAL = False +LVTOT = False +LWAVE = False +NELM = 500 +NPAR = 4 +NSW = 200 +PREC = Accurate +SIGMA = 0.05 +LOPTICS = False +ISYM= 0 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/KPOINTS b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/KPOINTS new file mode 100644 index 000000000..b2f50a9e1 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/KPOINTS @@ -0,0 +1,4 @@ +pymatgen with grid density = 980 / number of atoms +0 +Gamma +4 4 4 diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POSCAR b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POSCAR new file mode 100644 index 000000000..621315365 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POSCAR @@ -0,0 +1,16 @@ +Li4 Cl4 +1.0 + 5.0610191446384887 -0.0000000000000000 0.0000000000000003 + 0.0000000000000008 5.0610191446384887 0.0000000000000003 + 0.0000000000000000 -0.0000000000000000 5.0610191446384887 +Li Cl +4 4 +direct + -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Li + -0.0000000000000000 0.5000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li + 0.5000000000000000 0.5000000000000000 0.0000000000000000 Li + 0.5000000000000000 0.0000000000000000 -0.0000000000000000 Cl + 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl + 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cl + -0.0000000000000000 0.5000000000000000 0.0000000000000000 Cl \ No newline at end of file diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/CONTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/CONTCAR.gz new file mode 100644 index 000000000..e5c3225e4 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/CONTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.gz new file mode 100644 index 000000000..fc8adf4ea Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.orig.gz new file mode 100644 index 000000000..796e2eff6 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/OUTCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/OUTCAR.gz new file mode 100644 index 000000000..d05c7c493 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/OUTCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.gz new file mode 100644 index 000000000..3f05f11d3 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.orig.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.orig.gz new file mode 100644 index 000000000..83b46bc42 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.orig.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POTCAR.spec b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POTCAR.spec new file mode 100644 index 000000000..577f9c916 --- /dev/null +++ b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POTCAR.spec @@ -0,0 +1,2 @@ +Li_sv +Cl diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/custodian.json.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/custodian.json.gz new file mode 100644 index 000000000..5d9a34f43 Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/custodian.json.gz differ diff --git a/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/vasprun.xml.gz b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/vasprun.xml.gz new file mode 100644 index 000000000..1333aeace Binary files /dev/null and b/tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/vasprun.xml.gz differ