From 6a3a342c2fc5b8daf5f2d03d59b0a62ac80e7ff5 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 21 Dec 2024 14:22:57 +0100 Subject: [PATCH 001/102] add some drafts --- src/autoplex/auto/phonons/flows.py | 43 +++++++++++++++++++++++++++--- src/autoplex/auto/phonons/jobs.py | 17 ++++++++++++ 2 files changed, 57 insertions(+), 3 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 5b3563770..85ac7310e 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -11,12 +11,13 @@ MPGGAStaticMaker, ) from atomate2.vasp.jobs.base import BaseVaspMaker -from jobflow import Flow, Maker +from jobflow import Flow, Maker, job from pymatgen.core.structure import Structure from pymatgen.io.vasp.sets import ( MPRelaxSet, MPStaticSet, ) +from pyparsing import Dict from autoplex.auto.phonons.jobs import ( complete_benchmark, @@ -25,6 +26,7 @@ generate_supercells, get_iso_atom, run_supercells, + do_iterative_rattled_structures ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.data.phonons.flows import IsoAtomStaticMaker, TightDFTStaticMaker @@ -36,13 +38,36 @@ ) __all__ = [ + "IterativeCompleteDFTvsMLBenchmarkWorkflow", "CompleteDFTvsMLBenchmarkWorkflow", "CompleteDFTvsMLBenchmarkWorkflowMPSettings", "DFTSupercellSettingsMaker", ] -# Volker's idea: provide several default flows with different setting/setups +@dataclass +class IterativeCompleteDFTvsMLBenchmarkWorkflow: + """ + Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative + fashion to ensure convergence of the potentials + """ + # random seed has to be changed in each iteration + # fitting folder has to be made accessible to the new workflows + # benchmark runs must be reused + input_kwargs: dict = field(default_factory=dict) + max_iterations: int = 10 + rms_max: float = 0.2 + + @job + def make(self, + 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, + fit_kwargs_list: list | None = None): + + return do_iterative_rattled_structures(number_iteration=0, rms=None, max_iteration=self.max_iterations, **self.input_kwargs) @dataclass @@ -264,6 +289,7 @@ def make( """ flows = [] fit_input = {} + fit_outputs=[] bm_outputs = [] default_hyperparameters = load_mlip_hyperparameter_defaults( @@ -391,6 +417,9 @@ 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): for ibenchmark_structure, benchmark_structure in enumerate( benchmark_structures @@ -469,6 +498,10 @@ 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 ): @@ -507,9 +540,13 @@ def make( 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) + # leave the dicts similar to before but add info from all stages? + new_output={"metrics": collect_bm, "fit_input": fit_input} + return Flow(jobs=flows, output=new_output, name=self.name) @staticmethod def add_dft_phonons( diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 2de7fa4f3..d688917a5 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -24,6 +24,23 @@ ) from autoplex.data.phonons.jobs import reduce_supercell_size +@job +def do_iterative_rattled_structures(number_of_iteration=1, rms=0.2, iteration_max=5, rms_max=0.2, random_seed=0,output_previous=None, **input_kwargs): + + if not (number_of_iteration<=iteration_max and rms>rms_max) or rms is None: + flows = [] + from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow + # adapt the random seed correctly and set the random seed + flow1=CompleteDFTvsMLBenchmarkWorkflow(**input_kwargs) + flows.append(flow1) + # pass required info from Complete.. to do_iterative_phonon + flow2=do_iterative_rattled_structures() + flows.append(flow2) + + return Response(flows, flow2.output) + + return output_previous + @job def complete_benchmark( # this function was put here to prevent circular import From fc9e7a54449feccd230374f746111ca1c1a48c85 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 21 Dec 2024 13:25:18 +0000 Subject: [PATCH 002/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 23 +++++++++++++++-------- src/autoplex/auto/phonons/jobs.py | 18 ++++++++++++++---- 2 files changed, 29 insertions(+), 12 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 85ac7310e..bf69de513 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -17,16 +17,15 @@ MPRelaxSet, MPStaticSet, ) -from pyparsing import Dict from autoplex.auto.phonons.jobs import ( complete_benchmark, dft_phonopy_gen_data, dft_random_gen_data, + do_iterative_rattled_structures, generate_supercells, get_iso_atom, run_supercells, - do_iterative_rattled_structures ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.data.phonons.flows import IsoAtomStaticMaker, TightDFTStaticMaker @@ -38,10 +37,10 @@ ) __all__ = [ - "IterativeCompleteDFTvsMLBenchmarkWorkflow", "CompleteDFTvsMLBenchmarkWorkflow", "CompleteDFTvsMLBenchmarkWorkflowMPSettings", "DFTSupercellSettingsMaker", + "IterativeCompleteDFTvsMLBenchmarkWorkflow", ] @@ -51,6 +50,7 @@ class IterativeCompleteDFTvsMLBenchmarkWorkflow: Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative fashion to ensure convergence of the potentials """ + # random seed has to be changed in each iteration # fitting folder has to be made accessible to the new workflows # benchmark runs must be reused @@ -59,15 +59,22 @@ class IterativeCompleteDFTvsMLBenchmarkWorkflow: rms_max: float = 0.2 @job - def make(self, + def make( + self, 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, - fit_kwargs_list: list | None = None): + fit_kwargs_list: list | None = None, + ): - return do_iterative_rattled_structures(number_iteration=0, rms=None, max_iteration=self.max_iterations, **self.input_kwargs) + return do_iterative_rattled_structures( + number_iteration=0, + rms=None, + max_iteration=self.max_iterations, + **self.input_kwargs, + ) @dataclass @@ -289,7 +296,7 @@ def make( """ flows = [] fit_input = {} - fit_outputs=[] + fit_outputs = [] bm_outputs = [] default_hyperparameters = load_mlip_hyperparameter_defaults( @@ -545,7 +552,7 @@ def make( flows.append(collect_bm) # leave the dicts similar to before but add info from all stages? - new_output={"metrics": collect_bm, "fit_input": fit_input} + new_output = {"metrics": collect_bm, "fit_input": fit_input} return Flow(jobs=flows, output=new_output, name=self.name) @staticmethod diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index d688917a5..e1bfc82d7 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -24,17 +24,27 @@ ) from autoplex.data.phonons.jobs import reduce_supercell_size + @job -def do_iterative_rattled_structures(number_of_iteration=1, rms=0.2, iteration_max=5, rms_max=0.2, random_seed=0,output_previous=None, **input_kwargs): +def do_iterative_rattled_structures( + number_of_iteration=1, + rms=0.2, + iteration_max=5, + rms_max=0.2, + random_seed=0, + output_previous=None, + **input_kwargs, +): - if not (number_of_iteration<=iteration_max and rms>rms_max) or rms is None: + if not (number_of_iteration <= iteration_max and rms > rms_max) or rms is None: flows = [] from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow + # adapt the random seed correctly and set the random seed - flow1=CompleteDFTvsMLBenchmarkWorkflow(**input_kwargs) + flow1 = CompleteDFTvsMLBenchmarkWorkflow(**input_kwargs) flows.append(flow1) # pass required info from Complete.. to do_iterative_phonon - flow2=do_iterative_rattled_structures() + flow2 = do_iterative_rattled_structures() flows.append(flow2) return Response(flows, flow2.output) From 25a95b4593209c87be0c50d661ecfb036e7f1c17 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 21 Dec 2024 18:18:25 +0100 Subject: [PATCH 003/102] restructure and rely on flow instead --- src/autoplex/auto/phonons/flows.py | 84 ++++++++++++++++-------------- src/autoplex/auto/phonons/jobs.py | 16 +++--- tests/auto/phonons/test_flows.py | 35 ++++++++++++- 3 files changed, 88 insertions(+), 47 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 85ac7310e..69c4b9136 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -45,31 +45,6 @@ ] -@dataclass -class IterativeCompleteDFTvsMLBenchmarkWorkflow: - """ - Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative - fashion to ensure convergence of the potentials - """ - # random seed has to be changed in each iteration - # fitting folder has to be made accessible to the new workflows - # benchmark runs must be reused - input_kwargs: dict = field(default_factory=dict) - max_iterations: int = 10 - rms_max: float = 0.2 - - @job - def make(self, - 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, - fit_kwargs_list: list | None = None): - - return do_iterative_rattled_structures(number_iteration=0, rms=None, max_iteration=self.max_iterations, **self.input_kwargs) - - @dataclass class CompleteDFTvsMLBenchmarkWorkflow(Maker): """ @@ -171,10 +146,6 @@ 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 @@ -241,8 +212,7 @@ 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 @@ -266,7 +236,11 @@ def make( 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, + random_seed: int | None = None, fit_kwargs_list: list | None = None, + ): """ Make flow for constructing the dataset, fitting the potentials and performing the benchmarks. @@ -283,6 +257,12 @@ def make( 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. + random_seed: int | None + Random seed for rattled structure generation. fit_kwargs_list : list[dict]. Dict including MLIP fit keyword args. @@ -385,7 +365,7 @@ 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"]]}} ) @@ -398,8 +378,8 @@ 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, @@ -481,8 +461,8 @@ 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, @@ -792,10 +772,6 @@ 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 @@ -983,3 +959,31 @@ 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: + """ + Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative + fashion to ensure convergence of the potentials + """ + # random seed has to be changed in each iteration + # fitting folder has to be made accessible to the new workflows + # benchmark runs must be reused + max_iterations: int = 10 + rms_max: float = 0.2 + complete_dft_vs_ml_benchmark_workflow: CompleteDFTvsMLBenchmarkWorkflow |None = field( + default_factory=CompleteDFTvsMLBenchmarkWorkflow) + + + def make(self, + 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, + fit_kwargs_list: list | None = None): + + flow=do_iterative_rattled_structures(number_of_iteration=0, rms=None, max_iteration=self.max_iterations, **self.input_kwargs) + return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index d688917a5..ab3046462 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -5,6 +5,7 @@ from dataclasses import field from pathlib import Path +from atomate2.common.schemas.phonons import PhononBSDOSDoc import numpy as np from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker @@ -25,19 +26,22 @@ from autoplex.data.phonons.jobs import reduce_supercell_size @job -def do_iterative_rattled_structures(number_of_iteration=1, rms=0.2, iteration_max=5, rms_max=0.2, random_seed=0,output_previous=None, **input_kwargs): - - if not (number_of_iteration<=iteration_max and rms>rms_max) or rms is None: +def do_iterative_rattled_structures(workflow_maker, + number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2, random_seed=0,output_previous=None): + if rms is None or (not (number_of_iteration<=max_iteration and rms Date: Sat, 21 Dec 2024 18:19:47 +0100 Subject: [PATCH 004/102] restructure and rely on flow instead --- src/autoplex/auto/phonons/flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 69c4b9136..cd5684358 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -262,7 +262,7 @@ def make( pre_database_dir: str or None The pre-database directory. random_seed: int | None - Random seed for rattled structure generation. + Random seed. fit_kwargs_list : list[dict]. Dict including MLIP fit keyword args. From e5787c79d81ac213ca17d04f5133a2a0fd298bad Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sat, 21 Dec 2024 17:29:36 +0000 Subject: [PATCH 005/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 30 ++++++++++++++++-------------- src/autoplex/auto/phonons/jobs.py | 24 ++++++++++++++++++------ 2 files changed, 34 insertions(+), 20 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 9eaeb250e..4f98fe7eb 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -11,7 +11,7 @@ MPGGAStaticMaker, ) from atomate2.vasp.jobs.base import BaseVaspMaker -from jobflow import Flow, Maker, job +from jobflow import Flow, Maker from pymatgen.core.structure import Structure from pymatgen.io.vasp.sets import ( MPRelaxSet, @@ -44,7 +44,6 @@ ] - @dataclass class CompleteDFTvsMLBenchmarkWorkflow(Maker): """ @@ -240,7 +239,6 @@ def make( pre_database_dir: str | None = None, random_seed: int | None = None, fit_kwargs_list: list | None = None, - ): """ Make flow for constructing the dataset, fitting the potentials and performing the benchmarks. @@ -961,35 +959,39 @@ def make(self, structure_list: list[Structure], mp_ids: list[str]): return Flow(jobs=job_list, output=supercell_job.output, name=self.name) - @dataclass class IterativeCompleteDFTvsMLBenchmarkWorkflow: """ Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative fashion to ensure convergence of the potentials """ + # random seed has to be changed in each iteration # fitting folder has to be made accessible to the new workflows # benchmark runs must be reused max_iterations: int = 10 rms_max: float = 0.2 - complete_dft_vs_ml_benchmark_workflow: CompleteDFTvsMLBenchmarkWorkflow |None = field( - default_factory=CompleteDFTvsMLBenchmarkWorkflow) - + complete_dft_vs_ml_benchmark_workflow: CompleteDFTvsMLBenchmarkWorkflow | None = ( + field(default_factory=CompleteDFTvsMLBenchmarkWorkflow) + ) - def make(self, + def make( + self, 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, - fit_kwargs_list: list | None = None + fit_kwargs_list: list | None = None, # reference files - - # random seed here + ): - ): - - flow=do_iterative_rattled_structures(workflow_maker=self.complete_dft_vs_ml_benchmark_workflow, number_of_iteration=0, rms=None, max_iteration=self.max_iterations, **self.input_kwargs) + flow = do_iterative_rattled_structures( + workflow_maker=self.complete_dft_vs_ml_benchmark_workflow, + number_of_iteration=0, + rms=None, + max_iteration=self.max_iterations, + **self.input_kwargs, + ) return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index b7994ab68..1b1c08150 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -5,7 +5,6 @@ from dataclasses import field from pathlib import Path -from atomate2.common.schemas.phonons import PhononBSDOSDoc import numpy as np from atomate2.vasp.flows.core import DoubleRelaxMaker from atomate2.vasp.jobs.base import BaseVaspMaker @@ -25,18 +24,31 @@ ) from autoplex.data.phonons.jobs import reduce_supercell_size + @job -def do_iterative_rattled_structures(workflow_maker, - number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2, random_seed=0,output_previous=None): - if rms is None or (not (number_of_iteration<=max_iteration and rms Date: Sat, 21 Dec 2024 21:52:49 +0100 Subject: [PATCH 006/102] more restructuring of completeworkflow --- src/autoplex/auto/phonons/flows.py | 34 ++++++++++++++++++----- src/autoplex/auto/phonons/jobs.py | 37 +++++++++++++++++++++++--- src/autoplex/benchmark/phonons/jobs.py | 4 +-- src/autoplex/fitting/common/flows.py | 1 + src/autoplex/fitting/common/jobs.py | 1 + 5 files changed, 64 insertions(+), 13 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 9eaeb250e..c7af1f9ae 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -212,7 +212,6 @@ class CompleteDFTvsMLBenchmarkWorkflow(Maker): separated: bool = False num_processes_fit: int | None = None distillation: bool = True - apply_data_preprocessing: bool = True auto_delta: bool = False hyper_para_loop: bool = False @@ -236,11 +235,10 @@ def make( 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, + pre_xyz_files: list[str] | None = None, random_seed: int | None = None, fit_kwargs_list: list | None = None, - ): """ Make flow for constructing the dataset, fitting the potentials and performing the benchmarks. @@ -429,7 +427,7 @@ def make( f"_{benchmark_mp_ids[ibenchmark_structure]}" ) flows.append(complete_bm) - bm_outputs.append(complete_bm.output) + bm_outputs.append(complete_bm.output["bm_output"]) if self.hyper_para_loop: if self.atomwise_regularization_list is None: @@ -514,7 +512,9 @@ def make( f"_{benchmark_mp_ids[ibenchmark_structure]}" ) flows.append(complete_bm) - bm_outputs.append(complete_bm.output) + bm_outputs.append(complete_bm.output["bm_output"]) + # save the dft references okay + collect_bm = write_benchmark_metrics( benchmark_structures=benchmark_structures, metrics=bm_outputs, @@ -524,8 +524,28 @@ def make( flows.append(collect_bm) - # leave the dicts similar to before but add info from all stages? - new_output = {"metrics": collect_bm, "fit_input": fit_input} + # should have the following outputs for a follow-up workflow + # do I need the structure as well? + #benchmark_structures = benchmark_structures, + #benchmark_mp_ids = benchmark_mp_ids, + #dft_references: list[PhononBSDOSDoc] | None = None, + # pre_xyz_files: list[str] | None = None, + # pre_database_dir: str | None = None, + # random_seed: int | None = None, + # fit_kwargs_list: list | None = None, + + # get this from the metrics + rms_upper_limit = 0.0 + new_output = {"metrics": collect_bm, + "rms": rms_upper_limit, + "benchmark_structures": benchmark_structures, + "benchmark_mp_ids": benchmark_mp_ids, + "dft_references": dft_references, + "pre_xyz_files": pre_xyz_files, + "pre_database_dir": add_data_fit.output["database_dir"], + "last_random_seed": last_random_seed, + "fit_kwargs_list": fit_kwargs_list, + } return Flow(jobs=flows, output=new_output, name=self.name) @staticmethod diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index b7994ab68..7e2cc40fc 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -27,16 +27,44 @@ @job def do_iterative_rattled_structures(workflow_maker, - number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2, random_seed=0,output_previous=None): + 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, + random_seed: int | None = None, + fit_kwargs_list: list | None = None, + number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2, random_seed=0,output_previous=None): if rms is None or (not (number_of_iteration<=max_iteration and rms Date: Sat, 21 Dec 2024 20:55:04 +0000 Subject: [PATCH 007/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 31 ++++++++++++++------------ src/autoplex/benchmark/phonons/jobs.py | 1 - 2 files changed, 17 insertions(+), 15 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 016fe8b27..322481a18 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -511,7 +511,9 @@ def make( f"_{benchmark_mp_ids[ibenchmark_structure]}" ) flows.append(complete_bm) - bm_outputs.append(complete_bm.output["bm_output"]) + bm_outputs.append( + complete_bm.output["bm_output"] + ) # save the dft references okay collect_bm = write_benchmark_metrics( @@ -525,9 +527,9 @@ def make( # should have the following outputs for a follow-up workflow # do I need the structure as well? - #benchmark_structures = benchmark_structures, - #benchmark_mp_ids = benchmark_mp_ids, - #dft_references: list[PhononBSDOSDoc] | None = None, + # benchmark_structures = benchmark_structures, + # benchmark_mp_ids = benchmark_mp_ids, + # dft_references: list[PhononBSDOSDoc] | None = None, # pre_xyz_files: list[str] | None = None, # pre_database_dir: str | None = None, # random_seed: int | None = None, @@ -535,16 +537,17 @@ def make( # get this from the metrics rms_upper_limit = 0.0 - new_output = {"metrics": collect_bm, - "rms": rms_upper_limit, - "benchmark_structures": benchmark_structures, - "benchmark_mp_ids": benchmark_mp_ids, - "dft_references": dft_references, - "pre_xyz_files": pre_xyz_files, - "pre_database_dir": add_data_fit.output["database_dir"], - "last_random_seed": last_random_seed, - "fit_kwargs_list": fit_kwargs_list, - } + new_output = { + "metrics": collect_bm, + "rms": rms_upper_limit, + "benchmark_structures": benchmark_structures, + "benchmark_mp_ids": benchmark_mp_ids, + "dft_references": dft_references, + "pre_xyz_files": pre_xyz_files, + "pre_database_dir": add_data_fit.output["database_dir"], + "last_random_seed": last_random_seed, + "fit_kwargs_list": fit_kwargs_list, + } return Flow(jobs=flows, output=new_output, name=self.name) @staticmethod diff --git a/src/autoplex/benchmark/phonons/jobs.py b/src/autoplex/benchmark/phonons/jobs.py index 0a5d0784a..e867098f6 100644 --- a/src/autoplex/benchmark/phonons/jobs.py +++ b/src/autoplex/benchmark/phonons/jobs.py @@ -25,7 +25,6 @@ def write_benchmark_metrics( ------- A text file with root mean squared error between DFT and ML potential phonon band-structure """ - metrics_flattened = [item for sublist in metrics for item in sublist] # the following code assumes all benchmark structures have the same composition From 855dccc8b8e86a13512f5c2690885be71637544e Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sat, 21 Dec 2024 21:57:47 +0100 Subject: [PATCH 008/102] more restructuring of completeworkflow --- src/autoplex/auto/phonons/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 246a95d18..d1a032a94 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -14,6 +14,7 @@ from pymatgen.core.structure import Structure from autoplex.benchmark.phonons.flows import PhononBenchmarkMaker +from atomate2.common.schemas.phonons import PhononBSDOSDoc from autoplex.data.phonons.flows import ( DFTPhononMaker, IsoAtomMaker, @@ -26,7 +27,6 @@ @job -<<<<<<< HEAD def do_iterative_rattled_structures(workflow_maker, structure_list: list[Structure], mp_ids, From fcf0cdab09988c42e9a4cdf7c03aea630476a82b Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 11:36:46 +0100 Subject: [PATCH 009/102] bring the workflow more in shape --- src/autoplex/auto/phonons/flows.py | 33 ++++++++--------- src/autoplex/auto/phonons/jobs.py | 59 +++++++++++++++++++++--------- tests/auto/phonons/test_flows.py | 50 +++++++++++++++++++++++-- 3 files changed, 104 insertions(+), 38 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 322481a18..7ee17c951 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -26,6 +26,7 @@ generate_supercells, get_iso_atom, run_supercells, + get_output ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.data.phonons.flows import IsoAtomStaticMaker, TightDFTStaticMaker @@ -534,21 +535,14 @@ def make( # pre_database_dir: str | None = None, # random_seed: int | None = None, # fit_kwargs_list: list | None = None, - - # get this from the metrics - rms_upper_limit = 0.0 - new_output = { - "metrics": collect_bm, - "rms": rms_upper_limit, - "benchmark_structures": benchmark_structures, - "benchmark_mp_ids": benchmark_mp_ids, - "dft_references": dft_references, - "pre_xyz_files": pre_xyz_files, - "pre_database_dir": add_data_fit.output["database_dir"], - "last_random_seed": last_random_seed, - "fit_kwargs_list": fit_kwargs_list, - } - return Flow(jobs=flows, output=new_output, name=self.name) + output_flow=get_output(metrics=collect_bm.output["bm_output"], benchmark_structures=benchmark_structures, + benchmark_mp_ids=benchmark_mp_ids, + dft_references=dft_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( @@ -1007,15 +1001,20 @@ def make( benchmark_structures: list[Structure] | None = None, benchmark_mp_ids: list[str] | None = None, fit_kwargs_list: list | None = None, + random_seed: int = 0, # reference files # random seed here ): flow = do_iterative_rattled_structures( workflow_maker=self.complete_dft_vs_ml_benchmark_workflow, + 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, - **self.input_kwargs, - ) + rms_max=self.rms_max, + random_seed=random_seed) return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index d1a032a94..2ade59387 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -37,10 +37,12 @@ def do_iterative_rattled_structures(workflow_maker, pre_database_dir: str | None = None, random_seed: int | None = None, fit_kwargs_list: list | None = None, - number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2, random_seed=0,output_previous=None): + number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2,output_previous=None): if rms is None or (not (number_of_iteration<=max_iteration and rms Date: Sun, 22 Dec 2024 10:37:08 +0000 Subject: [PATCH 010/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 20 +++-- src/autoplex/auto/phonons/jobs.py | 121 +++++++++++++++++------------ 2 files changed, 85 insertions(+), 56 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 7ee17c951..a65bebcb9 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -25,8 +25,8 @@ do_iterative_rattled_structures, generate_supercells, get_iso_atom, + get_output, run_supercells, - get_output ) from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.data.phonons.flows import IsoAtomStaticMaker, TightDFTStaticMaker @@ -535,12 +535,15 @@ def make( # pre_database_dir: str | None = None, # random_seed: int | None = None, # fit_kwargs_list: list | None = None, - output_flow=get_output(metrics=collect_bm.output["bm_output"], benchmark_structures=benchmark_structures, - benchmark_mp_ids=benchmark_mp_ids, - dft_references=dft_references, - pre_xyz_files=pre_xyz_files, - pre_database_dir=add_data_fit.output["database_dir"], - fit_kwargs_list=fit_kwargs_list,) + output_flow = get_output( + metrics=collect_bm.output["bm_output"], + benchmark_structures=benchmark_structures, + benchmark_mp_ids=benchmark_mp_ids, + dft_references=dft_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) @@ -1016,5 +1019,6 @@ def make( rms=None, max_iteration=self.max_iterations, rms_max=self.rms_max, - random_seed=random_seed) + random_seed=random_seed, + ) return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 2ade59387..f416e3db7 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -6,6 +6,7 @@ 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 @@ -14,7 +15,6 @@ from pymatgen.core.structure import Structure from autoplex.benchmark.phonons.flows import PhononBenchmarkMaker -from atomate2.common.schemas.phonons import PhononBSDOSDoc from autoplex.data.phonons.flows import ( DFTPhononMaker, IsoAtomMaker, @@ -27,53 +27,66 @@ @job -def do_iterative_rattled_structures(workflow_maker, - 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, - random_seed: int | None = None, - fit_kwargs_list: list | None = None, - number_of_iteration=0, rms=0.2, max_iteration=5, rms_max=0.2,output_previous=None): - if rms is None or (not (number_of_iteration<=max_iteration and rms Date: Sun, 22 Dec 2024 13:58:28 +0100 Subject: [PATCH 011/102] fix the workflow stepwise --- src/autoplex/auto/phonons/flows.py | 2 +- src/autoplex/auto/phonons/jobs.py | 111 +++++++++++++++-------------- src/autoplex/data/common/jobs.py | 5 +- src/autoplex/data/common/utils.py | 21 ++---- tests/auto/phonons/test_flows.py | 63 +++++++++++++++- 5 files changed, 131 insertions(+), 71 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index a65bebcb9..379f8360b 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -536,7 +536,7 @@ def make( # random_seed: int | None = None, # fit_kwargs_list: list | None = None, output_flow = get_output( - metrics=collect_bm.output["bm_output"], + metrics=collect_bm.output, benchmark_structures=benchmark_structures, benchmark_mp_ids=benchmark_mp_ids, dft_references=dft_references, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index f416e3db7..00c3691f8 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -42,58 +42,60 @@ def do_iterative_rattled_structures( rms=0.2, max_iteration=5, rms_max=0.2, - output_previous=None, ): - if rms is None or (not (number_of_iteration <= max_iteration and rms < rms_max)): - jobs = [] - # add iterative number to workflow name - - job1 = workflow_maker.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, - random_seed=random_seed, - fit_kwargs_list=fit_kwargs_list, - ) - - # rms needs to be computed somehow - job1.append_name("_" + str(number_of_iteration)) - jobs.append(job1) - # TODO: check if these are all options - # TODO: make sure the correct number of structures is always generated (check scale factors) - if workflow_maker.n_structures is not None: - random_seed + workflow_maker.n_structures - elif workflow_maker.volume_custom_scale_factors is not None: - random_seed + len(workflow_maker.volume_custom_scale_factors) - - job2 = do_iterative_rattled_structures( - workflow_maker=workflow_maker, - 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=pre_xyz_files, - pre_database_dir=job1.output["pre_database_dir"], - random_seed=random_seed, - fit_kwargs_list=fit_kwargs_list, - input_iteration=number_of_iteration + 1, - rms=rms, - max_iteration=max_iteration, - rms_max=rms_max, - ) - 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) - - return None + # TODO: check imaginary modes + print(pre_xyz_files) + if rms is None or (number_of_iteration < max_iteration and rms > rms_max): + jobs = [] + # add iterative number to workflow name + + job1 = workflow_maker.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, + random_seed=random_seed, + fit_kwargs_list=fit_kwargs_list, + ) + # rms needs to be computed somehow + job1.append_name("_" + str(number_of_iteration)) + jobs.append(job1) + # TODO: check if these are all options + # TODO: make sure the correct number of structures is always generated (check scale factors) + if workflow_maker.n_structures is not None: + random_seed + workflow_maker.n_structures + elif workflow_maker.volume_custom_scale_factors is not None: + random_seed + len(workflow_maker.volume_custom_scale_factors) + + job2 = do_iterative_rattled_structures( + workflow_maker=workflow_maker, + 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=pre_xyz_files, + pre_database_dir=job1.output["pre_database_dir"], + random_seed=random_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, + ) + 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) + else: + # give a nicer output # what do we need to restart? + # should be the same as for the completeworkflow + return None @job def complete_benchmark( # this function was put here to prevent circular import @@ -705,13 +707,16 @@ def get_output( pre_database_dir, fit_kwargs_list, ): + rms=1000.0 + for metric in metrics: + for metri in metric: + if metri["benchmark_phonon_rmse"] Date: Sun, 22 Dec 2024 12:58:48 +0000 Subject: [PATCH 012/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/jobs.py | 105 +++++++++++++++--------------- src/autoplex/data/common/jobs.py | 2 +- 2 files changed, 53 insertions(+), 54 deletions(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 00c3691f8..5bf36e752 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -46,56 +46,56 @@ def do_iterative_rattled_structures( # TODO: check imaginary modes print(pre_xyz_files) if rms is None or (number_of_iteration < max_iteration and rms > rms_max): - jobs = [] - # add iterative number to workflow name - - job1 = workflow_maker.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, - random_seed=random_seed, - fit_kwargs_list=fit_kwargs_list, - ) + jobs = [] + # add iterative number to workflow name + + job1 = workflow_maker.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, + random_seed=random_seed, + fit_kwargs_list=fit_kwargs_list, + ) + + # rms needs to be computed somehow + job1.append_name("_" + str(number_of_iteration)) + jobs.append(job1) + # TODO: check if these are all options + # TODO: make sure the correct number of structures is always generated (check scale factors) + if workflow_maker.n_structures is not None: + random_seed + workflow_maker.n_structures + elif workflow_maker.volume_custom_scale_factors is not None: + random_seed + len(workflow_maker.volume_custom_scale_factors) + + job2 = do_iterative_rattled_structures( + workflow_maker=workflow_maker, + 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=pre_xyz_files, + pre_database_dir=job1.output["pre_database_dir"], + random_seed=random_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, + ) + 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 None - # rms needs to be computed somehow - job1.append_name("_" + str(number_of_iteration)) - jobs.append(job1) - # TODO: check if these are all options - # TODO: make sure the correct number of structures is always generated (check scale factors) - if workflow_maker.n_structures is not None: - random_seed + workflow_maker.n_structures - elif workflow_maker.volume_custom_scale_factors is not None: - random_seed + len(workflow_maker.volume_custom_scale_factors) - - job2 = do_iterative_rattled_structures( - workflow_maker=workflow_maker, - 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=pre_xyz_files, - pre_database_dir=job1.output["pre_database_dir"], - random_seed=random_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, - ) - 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) - else: - # give a nicer output # what do we need to restart? - # should be the same as for the completeworkflow - return None @job def complete_benchmark( # this function was put here to prevent circular import @@ -707,12 +707,11 @@ def get_output( pre_database_dir, fit_kwargs_list, ): - rms=1000.0 + rms = 1000.0 for metric in metrics: for metri in metric: - if metri["benchmark_phonon_rmse"] Date: Sun, 22 Dec 2024 16:39:29 +0100 Subject: [PATCH 013/102] fix some more probles --- src/autoplex/auto/phonons/flows.py | 20 ++++++++-- src/autoplex/auto/phonons/jobs.py | 56 +++++++++++++++++++--------- src/autoplex/fitting/common/flows.py | 43 ++++++++++++--------- src/autoplex/fitting/common/utils.py | 3 ++ tests/auto/phonons/test_flows.py | 20 +++++++++- 5 files changed, 101 insertions(+), 41 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 379f8360b..f850d72bf 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -992,10 +992,12 @@ class IterativeCompleteDFTvsMLBenchmarkWorkflow: # benchmark runs must be reused max_iterations: int = 10 rms_max: float = 0.2 - complete_dft_vs_ml_benchmark_workflow: CompleteDFTvsMLBenchmarkWorkflow | None = ( + 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=CompleteDFTvsMLBenchmarkWorkflow) ) - def make( self, structure_list: list[Structure], @@ -1005,12 +1007,18 @@ def make( benchmark_mp_ids: list[str] | None = None, fit_kwargs_list: list | None = None, random_seed: int = 0, + pre_database_dir: str | None = None, + pre_xyz_files: list[str] | None = None, + # reference files # random seed here ): - + # TODO: avoid additional isolated atom calculation + # TODO: avoid duplicated calculation references flow = do_iterative_rattled_structures( - workflow_maker=self.complete_dft_vs_ml_benchmark_workflow, + 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, @@ -1020,5 +1028,9 @@ def make( max_iteration=self.max_iterations, rms_max=self.rms_max, random_seed=random_seed, + dft_references=dft_references, + fit_kwargs_list=fit_kwargs_list, + pre_database_dir=pre_database_dir, + pre_xyz_files=pre_xyz_files, ) return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 5bf36e752..a2b44ea6f 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -28,7 +28,8 @@ @job def do_iterative_rattled_structures( - workflow_maker, + workflow_maker_gen_0, + workflow_maker_gen_1, structure_list: list[Structure], mp_ids, dft_references: list[PhononBSDOSDoc] | None = None, @@ -48,38 +49,55 @@ def do_iterative_rattled_structures( if rms is None or (number_of_iteration < max_iteration and rms > rms_max): jobs = [] # add iterative number to workflow name - - job1 = workflow_maker.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, - random_seed=random_seed, - fit_kwargs_list=fit_kwargs_list, - ) + 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, + random_seed=random_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, + random_seed=random_seed, + fit_kwargs_list=fit_kwargs_list, + ) # rms needs to be computed somehow job1.append_name("_" + str(number_of_iteration)) jobs.append(job1) # TODO: check if these are all options # TODO: make sure the correct number of structures is always generated (check scale factors) + # TODO: needs to be confirmed with the logic of the other parts of the workflow + # which number is checked first if workflow_maker.n_structures is not None: random_seed + workflow_maker.n_structures elif workflow_maker.volume_custom_scale_factors is not None: random_seed + len(workflow_maker.volume_custom_scale_factors) job2 = do_iterative_rattled_structures( - workflow_maker=workflow_maker, + 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=pre_xyz_files, + pre_xyz_files=job1.output["pre_xyz_files"], pre_database_dir=job1.output["pre_database_dir"], random_seed=random_seed, fit_kwargs_list=fit_kwargs_list, @@ -707,15 +725,19 @@ def get_output( pre_database_dir, fit_kwargs_list, ): - rms = 1000.0 + + # TODO: add evaluation of imaginary modes + rms_list=[] for metric in metrics: + rms=1000.0 for metri in metric: if metri["benchmark_phonon_rmse"] < rms: rms = metri["benchmark_phonon_rmse"] + rms_list.append(rms) return { "metrics": metrics, - "rms": rms, + "rms": min(rms_list), "benchmark_structures": benchmark_structures, "benchmark_mp_ids": benchmark_mp_ids, "dft_references": dft_references, diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index b11ad3985..750be6e98 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 +302,27 @@ 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: + + with ( + open( + os.path.join(self.pre_database_dir, file_name) + ) as pre_xyz_file, + open(destination_file_path, "a") as xyz_file, + ): + xyz_file.write(pre_xyz_file.read()) + logging.info(f"File {file_name} 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, @@ -310,29 +333,13 @@ 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 # TODO: does a merge happen here? - 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." - ) if self.regularization: base_dir = os.getcwd() folder_name = os.path.join(base_dir, "without_regularization") diff --git a/src/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py index 933e59736..55ff4e488 100644 --- a/src/autoplex/fitting/common/utils.py +++ b/src/autoplex/fitting/common/utils.py @@ -124,6 +124,8 @@ def gap_fitting( train_data_path = os.path.join(db_dir, train_name) test_data_path = os.path.join(db_dir, test_name) + print(train_data_path) + print(test_data_path) default_hyperparameters = load_mlip_hyperparameter_defaults( mlip_fit_parameter_file_path=path_to_hyperparameters ) @@ -1770,6 +1772,7 @@ 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 e711eadf7..d5b3bbc9d 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -384,8 +384,9 @@ def ref_paths4_mpid(): "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": "dft_ml_data_generation/rand_static_1/", "dft rattle static 1/4_test_0": "dft_ml_data_generation/rand_static_1/", - "dft rattle static 1/4_test_1": "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/", @@ -490,6 +491,10 @@ def fake_run_vasp_kwargs4_mpid(): "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"], @@ -593,15 +598,26 @@ def test_iterative_complete_dft_vs_ml_benchmark_workflow_gap(vasp_test_dir, mock complete_workflow = IterativeCompleteDFTvsMLBenchmarkWorkflow( rms_max=0.5, max_iterations=2, - complete_dft_vs_ml_benchmark_workflow=CompleteDFTvsMLBenchmarkWorkflow(symprec=1e-2, displacements=[0.01], + 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=["mp-22905"], benchmark_structures=[structure], + ) From af16c12624127b45ea97f4704f88e61d1b619a0b Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 22 Dec 2024 15:39:53 +0000 Subject: [PATCH 014/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 3 +-- src/autoplex/auto/phonons/jobs.py | 10 +++++----- src/autoplex/fitting/common/flows.py | 10 ++++++---- 3 files changed, 12 insertions(+), 11 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index f850d72bf..9bf196ec1 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -998,6 +998,7 @@ class IterativeCompleteDFTvsMLBenchmarkWorkflow: complete_dft_vs_ml_benchmark_workflow_1: CompleteDFTvsMLBenchmarkWorkflow | None = ( field(default_factory=CompleteDFTvsMLBenchmarkWorkflow) ) + def make( self, structure_list: list[Structure], @@ -1009,7 +1010,6 @@ def make( random_seed: int = 0, pre_database_dir: str | None = None, pre_xyz_files: list[str] | None = None, - # reference files # random seed here ): @@ -1018,7 +1018,6 @@ def make( 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, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index a2b44ea6f..5784f9631 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -49,8 +49,8 @@ def do_iterative_rattled_structures( if rms is None or (number_of_iteration < max_iteration and rms > rms_max): jobs = [] # add iterative number to workflow name - if number_of_iteration==0: - workflow_maker=workflow_maker_gen_0 + 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, @@ -63,7 +63,7 @@ def do_iterative_rattled_structures( fit_kwargs_list=fit_kwargs_list, ) else: - workflow_maker=workflow_maker_gen_1 + workflow_maker = workflow_maker_gen_1 job1 = workflow_maker_gen_1.make( structure_list=structure_list, mp_ids=mp_ids, @@ -727,9 +727,9 @@ def get_output( ): # TODO: add evaluation of imaginary modes - rms_list=[] + rms_list = [] for metric in metrics: - rms=1000.0 + rms = 1000.0 for metri in metric: if metri["benchmark_phonon_rmse"] < rms: rms = metri["benchmark_phonon_rmse"] diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index 750be6e98..e5e8c064d 100644 --- a/src/autoplex/fitting/common/flows.py +++ b/src/autoplex/fitting/common/flows.py @@ -305,9 +305,9 @@ def make( 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" - ) + destination_file_path = os.path.join( + current_working_directory, "vasp_ref.extxyz" + ) for file_name in self.pre_xyz_files: with ( @@ -317,7 +317,9 @@ def make( open(destination_file_path, "a") as xyz_file, ): xyz_file.write(pre_xyz_file.read()) - logging.info(f"File {file_name} has been copied to {destination_file_path}") + logging.info( + f"File {file_name} has been copied to {destination_file_path}" + ) elif len(self.pre_xyz_files) > 2: raise ValueError( From 5e09a4f9b30b751dea537e3b49bc57721253ff91 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 18:20:56 +0100 Subject: [PATCH 015/102] hard code displacement to 0.01 in benchmark, fix other more issues in workflow --- src/autoplex/auto/phonons/flows.py | 126 +++++++++++++++------------ src/autoplex/auto/phonons/jobs.py | 5 +- src/autoplex/fitting/common/flows.py | 17 ++-- 3 files changed, 80 insertions(+), 68 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 9bf196ec1..f34292add 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -86,7 +86,9 @@ 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. + Only 0.01 is used for the benchmark at the moment. + Might be changed later. symprec: float Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell @@ -251,6 +253,8 @@ 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 @@ -388,7 +392,7 @@ def make( separated=self.separated, regularization=self.regularization, distillation=self.distillation, - ).make( + ).make( species_list=isoatoms.output["species"], isolated_atom_energies=isoatoms.output["energies"], fit_input=fit_input, @@ -399,35 +403,38 @@ def make( # 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["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: @@ -483,39 +490,42 @@ def make( 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["bm_output"] - ) - # save the dft references okay + + 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, @@ -539,7 +549,7 @@ def make( metrics=collect_bm.output, benchmark_structures=benchmark_structures, benchmark_mp_ids=benchmark_mp_ids, - dft_references=dft_references, + 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, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 5784f9631..3b67e16ad 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -254,9 +254,10 @@ 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, @@ -269,7 +270,7 @@ 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, diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index e5e8c064d..162bee75e 100644 --- a/src/autoplex/fitting/common/flows.py +++ b/src/autoplex/fitting/common/flows.py @@ -309,18 +309,19 @@ def make( 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 = [] + for atoms in atoms_list: + if not atoms.info["config_type"] == "IsolatedAtom": + new_atoms_list.append(atoms) + ase.io.write(destination_file_path, new_atoms_list, append=True) - with ( - open( - os.path.join(self.pre_database_dir, file_name) - ) as pre_xyz_file, - open(destination_file_path, "a") as xyz_file, - ): - xyz_file.write(pre_xyz_file.read()) logging.info( - f"File {file_name} has been copied to {destination_file_path}" + 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." From 7094b937a651d59945029915081eddab1d080588 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 22 Dec 2024 17:21:15 +0000 Subject: [PATCH 016/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 14 +++++++------- src/autoplex/auto/phonons/jobs.py | 4 +++- src/autoplex/fitting/common/flows.py | 7 ++++--- 3 files changed, 14 insertions(+), 11 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index f34292add..b20be064b 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -392,7 +392,7 @@ def make( separated=self.separated, regularization=self.regularization, distillation=self.distillation, - ).make( + ).make( species_list=isoatoms.output["species"], isolated_atom_energies=isoatoms.output["energies"], fit_input=fit_input, @@ -403,7 +403,7 @@ def make( # 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=[] + dft_new_references = [] for ibenchmark_structure, benchmark_structure in enumerate( benchmark_structures ): @@ -490,7 +490,7 @@ def make( if (benchmark_structures is not None) and ( benchmark_mp_ids is not None ): - dft_new_references=[] + dft_new_references = [] for ( ibenchmark_structure, benchmark_structure, @@ -520,12 +520,12 @@ def make( f"_{benchmark_mp_ids[ibenchmark_structure]}" ) flows.append(complete_bm) - bm_outputs.append( - complete_bm.output["bm_output"] - ) + bm_outputs.append(complete_bm.output["bm_output"]) # save the dft references okay - dft_new_references.append(complete_bm.output["dft_references"]) + dft_new_references.append( + complete_bm.output["dft_references"] + ) collect_bm = write_benchmark_metrics( benchmark_structures=benchmark_structures, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 3b67e16ad..0e313b8dc 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -270,7 +270,9 @@ 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"][f"{int(displacement * 100):03d}"] + dft_references = dft_phonons.output["phonon_data"][ + f"{int(displacement * 100):03d}" + ] add_data_bm = PhononBenchmarkMaker(name="Benchmark").make( ml_model=ml_model, diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index 162bee75e..91b14db56 100644 --- a/src/autoplex/fitting/common/flows.py +++ b/src/autoplex/fitting/common/flows.py @@ -310,10 +310,12 @@ def make( ) 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=":") + atoms_list = ase.io.read( + os.path.join(self.pre_database_dir, file_name), index=":" + ) new_atoms_list = [] for atoms in atoms_list: - if not atoms.info["config_type"] == "IsolatedAtom": + if atoms.info["config_type"] != "IsolatedAtom": new_atoms_list.append(atoms) ase.io.write(destination_file_path, new_atoms_list, append=True) @@ -321,7 +323,6 @@ def make( 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." From 1bd5d4930d4856f0ce781fb71921e4883365d977 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 18:30:52 +0100 Subject: [PATCH 017/102] fix more logic problems --- src/autoplex/auto/phonons/jobs.py | 11 ++++------- 1 file changed, 4 insertions(+), 7 deletions(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 0e313b8dc..cc40ae8ab 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -79,14 +79,11 @@ def do_iterative_rattled_structures( # rms needs to be computed somehow job1.append_name("_" + str(number_of_iteration)) jobs.append(job1) - # TODO: check if these are all options - # TODO: make sure the correct number of structures is always generated (check scale factors) - # TODO: needs to be confirmed with the logic of the other parts of the workflow - # which number is checked first - if workflow_maker.n_structures is not None: - random_seed + workflow_maker.n_structures - elif workflow_maker.volume_custom_scale_factors is not None: + # order is the same as in the scaling "scale_cells" + if workflow_maker.volume_custom_scale_factors is not None: random_seed + len(workflow_maker.volume_custom_scale_factors) + elif workflow_maker.n_structures is not None: + random_seed + workflow_maker.n_structures job2 = do_iterative_rattled_structures( workflow_maker_gen_0=workflow_maker_gen_0, From 295478e38d45b8c5f8e64f490b4600fc97ed8a08 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 18:34:29 +0100 Subject: [PATCH 018/102] make outputs nicer --- src/autoplex/auto/phonons/flows.py | 1 + src/autoplex/auto/phonons/jobs.py | 4 +++- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index b20be064b..28e475768 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -1041,5 +1041,6 @@ def make( 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) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index cc40ae8ab..e852493e4 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -43,6 +43,7 @@ def do_iterative_rattled_structures( rms=0.2, max_iteration=5, rms_max=0.2, + previous_output=None ): # TODO: check imaginary modes print(pre_xyz_files) @@ -102,6 +103,7 @@ def do_iterative_rattled_structures( 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 @@ -109,7 +111,7 @@ def do_iterative_rattled_structures( 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 None + return previous_output @job From f7ad583b2fc81d28cc8121b0810cd0a688c6258d Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 22 Dec 2024 17:35:05 +0000 Subject: [PATCH 019/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 2 +- src/autoplex/auto/phonons/jobs.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 28e475768..b96d0fd09 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -1041,6 +1041,6 @@ def make( fit_kwargs_list=fit_kwargs_list, pre_database_dir=pre_database_dir, pre_xyz_files=pre_xyz_files, - previous_output=None + previous_output=None, ) return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index e852493e4..85aa3356a 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -43,7 +43,7 @@ def do_iterative_rattled_structures( rms=0.2, max_iteration=5, rms_max=0.2, - previous_output=None + previous_output=None, ): # TODO: check imaginary modes print(pre_xyz_files) From e17fc929e1bfe68a3986b6229c1d84b0e541938f Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 22:05:57 +0100 Subject: [PATCH 020/102] fix a bunch of tests in auto phonons after the new changes --- tests/auto/phonons/test_flows.py | 41 ++++++++++++++++---------------- 1 file changed, 21 insertions(+), 20 deletions(-) diff --git a/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index d5b3bbc9d..919079294 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -666,7 +666,8 @@ 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 ) @@ -691,13 +692,13 @@ 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, @@ -725,7 +726,7 @@ 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 ) @@ -742,14 +743,14 @@ 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}', @@ -778,7 +779,7 @@ 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 @@ -797,8 +798,6 @@ 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( @@ -806,6 +805,8 @@ 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", @@ -846,7 +847,7 @@ 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 @@ -914,7 +915,7 @@ 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 @@ -969,7 +970,7 @@ 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 @@ -1008,7 +1009,7 @@ 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 ) @@ -1048,7 +1049,7 @@ 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 ) @@ -1092,7 +1093,7 @@ 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 ) @@ -1137,7 +1138,7 @@ 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 ) @@ -1190,7 +1191,7 @@ 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 ) @@ -1235,7 +1236,7 @@ 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 ) @@ -1283,7 +1284,7 @@ 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 ) @@ -1341,7 +1342,7 @@ 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( From 75de5dba049f973d0dea831bb11405863320e112 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 22:10:17 +0100 Subject: [PATCH 021/102] fix more tests --- tests/auto/phonons/test_flows.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index 919079294..57a985dcb 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -1260,8 +1260,6 @@ 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, @@ -1270,6 +1268,9 @@ 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 From 829e6749d356f805ef47e057eb6b464d2eaab131 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 22:14:09 +0100 Subject: [PATCH 022/102] fix benchmark tests --- tests/auto/phonons/test_jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/auto/phonons/test_jobs.py b/tests/auto/phonons/test_jobs.py index b0a340b45..c26702a10 100644 --- a/tests/auto/phonons/test_jobs.py +++ b/tests/auto/phonons/test_jobs.py @@ -151,7 +151,7 @@ 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 From e2bc0eb01fd9ce126596ed7cfac1d5c98d40f09b Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 22:31:11 +0100 Subject: [PATCH 023/102] daza --- tests/data/phonons/test_flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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], From bad024ca6e7ef87e0b7696a885ac96f6b1ffb4b2 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 22:41:01 +0100 Subject: [PATCH 024/102] fix more tests --- tests/auto/phonons/test_flows.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index 57a985dcb..b0168049c 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -1168,8 +1168,6 @@ 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( @@ -1177,6 +1175,9 @@ 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 @@ -1213,8 +1214,6 @@ 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, @@ -1223,6 +1222,9 @@ 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 From 00e20cd8b0f020e62dc8e7059732256d0689568d Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 22:45:21 +0100 Subject: [PATCH 025/102] fix pre database position for all workflows --- tests/auto/phonons/test_flows.py | 37 ++++++++++++++++---------------- 1 file changed, 19 insertions(+), 18 deletions(-) diff --git a/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index b0168049c..4d616a74f 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -934,14 +934,14 @@ 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, @@ -1319,8 +1319,7 @@ 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], @@ -1328,6 +1327,8 @@ 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 ) @@ -1371,8 +1372,6 @@ 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], @@ -1380,6 +1379,8 @@ 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 ) @@ -1421,8 +1422,6 @@ 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], @@ -1430,6 +1429,8 @@ 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 ) @@ -1458,8 +1459,6 @@ 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], @@ -1467,6 +1466,8 @@ 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 ) @@ -1494,8 +1495,6 @@ 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], @@ -1503,6 +1502,8 @@ 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 ) @@ -1607,8 +1608,6 @@ 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], @@ -1616,6 +1615,8 @@ 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 ) @@ -1644,13 +1645,13 @@ 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 ) @@ -1658,13 +1659,13 @@ def test_phonon_dft_ml_data_generation_flow( 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 From c80a5edbd36dc73e399d5d51096a014e3cc140fe Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 23:17:07 +0100 Subject: [PATCH 026/102] add more documentaion and fix number of jobs, addition of get_output --- src/autoplex/auto/phonons/flows.py | 67 +++++++++++++++++++++--------- src/autoplex/auto/phonons/jobs.py | 47 ++++++++++++++------- tests/auto/phonons/test_flows.py | 10 ++--- 3 files changed, 84 insertions(+), 40 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index b96d0fd09..e5dd0828d 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -536,15 +536,6 @@ def make( flows.append(collect_bm) - # should have the following outputs for a follow-up workflow - # do I need the structure as well? - # benchmark_structures = benchmark_structures, - # benchmark_mp_ids = benchmark_mp_ids, - # dft_references: list[PhononBSDOSDoc] | None = None, - # pre_xyz_files: list[str] | None = None, - # pre_database_dir: str | None = None, - # random_seed: int | None = None, - # fit_kwargs_list: list | None = None, output_flow = get_output( metrics=collect_bm.output, benchmark_structures=benchmark_structures, @@ -993,13 +984,26 @@ def make(self, structure_list: list[Structure], mp_ids: list[str]): @dataclass class IterativeCompleteDFTvsMLBenchmarkWorkflow: """ + Iterative Version of CompleteDFTvsMLBenchmarkWorkflow. + Maker to run CompleteDFTvsMLBenchmarkWorkflow in an iterative - fashion to ensure convergence of the potentials + 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. + 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. """ - # random seed has to be changed in each iteration - # fitting folder has to be made accessible to the new workflows - # benchmark runs must be reused + name: str = "IterativeCompleteDFTvsMLBenchmarkWorkflow" max_iterations: int = 10 rms_max: float = 0.2 complete_dft_vs_ml_benchmark_workflow_0: CompleteDFTvsMLBenchmarkWorkflow | None = ( @@ -1012,19 +1016,42 @@ class IterativeCompleteDFTvsMLBenchmarkWorkflow: def make( self, structure_list: list[Structure], - mp_ids, + 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, - fit_kwargs_list: list | None = None, - random_seed: int = 0, pre_database_dir: str | None = None, pre_xyz_files: list[str] | None = None, - # reference files - # random seed here + random_seed: int = 0, + fit_kwargs_list: list | None = None, ): - # TODO: avoid additional isolated atom calculation - # TODO: avoid duplicated calculation references + """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. + random_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, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 85aa3356a..1c97736fd 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -46,10 +46,10 @@ def do_iterative_rattled_structures( previous_output=None, ): # TODO: check imaginary modes - print(pre_xyz_files) + if rms is None or (number_of_iteration < max_iteration and rms > rms_max): jobs = [] - # add iterative number to workflow name + if number_of_iteration == 0: workflow_maker = workflow_maker_gen_0 job1 = workflow_maker_gen_0.make( @@ -82,9 +82,9 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed + len(workflow_maker.volume_custom_scale_factors) + random_seed=random_seed + len(workflow_maker.volume_custom_scale_factors) elif workflow_maker.n_structures is not None: - random_seed + workflow_maker.n_structures + random_seed=random_seed + workflow_maker.n_structures job2 = do_iterative_rattled_structures( workflow_maker_gen_0=workflow_maker_gen_0, @@ -718,17 +718,36 @@ def get_iso_atom( @job -def get_output( - metrics, - benchmark_structures, - benchmark_mp_ids, - dft_references, - pre_xyz_files, - pre_database_dir, - fit_kwargs_list, -): +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. - # TODO: add evaluation of imaginary modes + 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_list = [] for metric in metrics: rms = 1000.0 diff --git a/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index 4d616a74f..e910d2a34 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -1644,7 +1644,6 @@ 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], apply_data_preprocessing=True, ).make(structure_list=structure_list, mp_ids=mp_ids, @@ -1658,7 +1657,6 @@ def test_phonon_dft_ml_data_generation_flow( 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], apply_data_preprocessing=True, ).make(structure_list=structure_list, mp_ids=mp_ids, @@ -1687,12 +1685,12 @@ 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 From 9444190bca008add62d55b56c4430a8180e00f4e Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 22 Dec 2024 22:17:29 +0000 Subject: [PATCH 027/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 3 +-- src/autoplex/auto/phonons/jobs.py | 12 +++++++----- 2 files changed, 8 insertions(+), 7 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index e5dd0828d..791e7567e 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -1016,7 +1016,7 @@ class IterativeCompleteDFTvsMLBenchmarkWorkflow: def make( self, structure_list: list[Structure], - mp_ids: list[str] |None = None, + 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, @@ -1051,7 +1051,6 @@ def make( 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, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 1c97736fd..e6cd52595 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -82,9 +82,9 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed=random_seed + len(workflow_maker.volume_custom_scale_factors) + random_seed = random_seed + len(workflow_maker.volume_custom_scale_factors) elif workflow_maker.n_structures is not None: - random_seed=random_seed + workflow_maker.n_structures + random_seed = random_seed + workflow_maker.n_structures job2 = do_iterative_rattled_structures( workflow_maker_gen_0=workflow_maker_gen_0, @@ -718,13 +718,15 @@ def get_iso_atom( @job -def get_output(metrics: list, +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): + pre_database_dir: str | None = None, + fit_kwargs_list: list | None = None, +): """ Job to collect all output infos for potential restarts. From d98727e6f69639eaf1e7023ed8451d2458a0726f Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 23:21:58 +0100 Subject: [PATCH 028/102] add more documentation --- src/autoplex/auto/phonons/jobs.py | 36 ++++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index e6cd52595..18bd5e2b9 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -45,8 +45,42 @@ def do_iterative_rattled_structures( rms_max=0.2, previous_output=None, ): - # TODO: check imaginary modes + """ + 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. + random_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 = [] From 215c0de3878beccd33b9c3c487e1ca536b28df1a Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 23:25:22 +0100 Subject: [PATCH 029/102] fix list comprehension --- src/autoplex/fitting/common/flows.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index 91b14db56..b151679a0 100644 --- a/src/autoplex/fitting/common/flows.py +++ b/src/autoplex/fitting/common/flows.py @@ -313,10 +313,8 @@ def make( atoms_list = ase.io.read( os.path.join(self.pre_database_dir, file_name), index=":" ) - new_atoms_list = [] - for atoms in atoms_list: - if atoms.info["config_type"] != "IsolatedAtom": - new_atoms_list.append(atoms) + 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( From 1944eed080cd2c65017c0ef8b51d7fb42c99c2bb Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 22 Dec 2024 22:26:08 +0000 Subject: [PATCH 030/102] pre-commit auto-fixes --- src/autoplex/fitting/common/flows.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py index b151679a0..8e5a684b4 100644 --- a/src/autoplex/fitting/common/flows.py +++ b/src/autoplex/fitting/common/flows.py @@ -313,7 +313,11 @@ def make( 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"] + 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) From ec685200e58d786b6b88cac75d23aefd79fea7f0 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Sun, 22 Dec 2024 23:39:50 +0100 Subject: [PATCH 031/102] mace stuff --- src/autoplex/fitting/common/utils.py | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/src/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py index 55ff4e488..090938845 100644 --- a/src/autoplex/fitting/common/utils.py +++ b/src/autoplex/fitting/common/utils.py @@ -1252,8 +1252,17 @@ 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] From d2a14855a57ced0b1017b49fe61e5bdadf5ae905 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 23 Dec 2024 09:02:39 +0100 Subject: [PATCH 032/102] add to data --- src/autoplex/auto/phonons/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 18bd5e2b9..11ab85a26 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -751,7 +751,7 @@ def get_iso_atom( return Response(replace=flow) -@job +@job(data=[PhononBSDOSDoc]) def get_output( metrics: list, benchmark_structures: list[Structure] | None = None, From 834e175511c50ff4f6f2ec0892d5d5e21dbf0647 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Mon, 23 Dec 2024 09:03:38 +0100 Subject: [PATCH 033/102] add to data --- src/autoplex/auto/phonons/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 11ab85a26..6a7229ace 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -148,7 +148,7 @@ def do_iterative_rattled_structures( return previous_output -@job +@job(data=[PhononBSDOSDoc]) def complete_benchmark( # this function was put here to prevent circular import ml_path: list, ml_model: str, From 6ee7c414dbdb5da0d8e17b566d59bfa0b9718a0a Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 24 Dec 2024 08:24:41 +0100 Subject: [PATCH 034/102] add autoplex preprint to readme (#309) * Update README.md * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- README.md | 15 +++++++++++++-- 1 file changed, 13 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index b38ff69fc..45d031c1e 100644 --- a/README.md +++ b/README.md @@ -24,6 +24,13 @@ You can find the `autoplex` documentation [here](https://autoatml.github.io/autoplex/index.html)! The documentation also contains tutorials that teach you how to use `autoplex` for different use cases for the RSS and phonon workflows and individual modules therein. +# What to cite? + +Please cite our preprint on the random-structure searches (RSS) performed with `autoplex`: [Y. Liu, J. D. Morrow, C. Ertural, N. L. Fragapane, J. L. A. Gardner, A. A. Naik, Y. Zhou, J. George, V. L. Deringer, 2024, DOI 10.48550/arXiv.2412.16736](https://arxiv.org/abs/2412.16736). + + +Please additionally cite all relevant software we rely on within `autoplex` and specific workflows. Please take a look below and check out the corresponding links. + # Before you start using `autoplex` We expect the general user of `autoplex` to be familiar with the [Materials Project](https://github.com/materialsproject) framework software tools and related @@ -35,7 +42,7 @@ This involves the following software packages: - [jobflow-remote](https://github.com/Matgenix/jobflow-remote) or [FireWorks](https://github.com/materialsproject/fireworks) for workflow and database (MongoDB) management, - [MongoDB](https://www.mongodb.com/) as the database (we recommend installing the MongoDB community edition). More help regarding the MongoDB installation can be found [here](https://materialsproject.github.io/fireworks/installation.html#install-mongodb). -All of these software tools provide documentation and tutorials. Please take your time and check everything out! +All of these software tools provide documentation and tutorials. Please take your time and check everything out! Please also cite the software packages if you are using them! # Setup @@ -81,6 +88,8 @@ Additionally, `buildcell` as a part of `AIRSS` needs to be installed if one want curl -O https://www.mtg.msm.cam.ac.uk/files/airss-0.9.3.tgz; tar -xf airss-0.9.3.tgz; rm airss-0.9.3.tgz; cd airss; make ; make install ; make neat; cd .. ``` +Please find out about licenses and citation requirements here: [https://airss-docs.github.io/](https://airss-docs.github.io/) + ### LAMMPS installation You only need to install LAMMPS, if you want to use J-ACE as your MLIP. @@ -108,7 +117,7 @@ make install-python $LAMMPS_INSTALL is the conda environment for installing the lammps-python interface. Use `BUILD_MPI=yes` to enable MPI for parallelization. -After the installation is completed, enter the following commands in the Python environment. +After the installation, enter the following commands in the Python environment. If you get the same output, it means the installation was successful. ```python @@ -123,6 +132,8 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98 It is very important to have it compiled with Python (`-D PKG_PYTHON=on`) and LIB PACE flags (`-D PACELIB_MD5=$(md5sum libpace.tar.gz | awk '{print $1}')`). +Please find out about licenses and citation requirements here: [https://www.lammps.org/](https://www.lammps.org/) + ### Contributing guidelines / Developer's installation A short guide to contributing to autoplex can be found [here](https://autoatml.github.io/autoplex/dev/contributing.html). Additional information for developers can be found [here](https://autoatml.github.io/autoplex/dev/dev_install.html). From 526580e163049eabd0b5e5dd88be1dc48875ba56 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 24 Dec 2024 08:35:14 +0100 Subject: [PATCH 035/102] Update README.md (#310) * Update README.md * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- README.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 45d031c1e..a08b4d02f 100644 --- a/README.md +++ b/README.md @@ -26,7 +26,9 @@ The documentation also contains tutorials that teach you how to use `autoplex` f # What to cite? -Please cite our preprint on the random-structure searches (RSS) performed with `autoplex`: [Y. Liu, J. D. Morrow, C. Ertural, N. L. Fragapane, J. L. A. Gardner, A. A. Naik, Y. Zhou, J. George, V. L. Deringer, 2024, DOI 10.48550/arXiv.2412.16736](https://arxiv.org/abs/2412.16736). +Please cite our preprint on the random-structure searches (RSS) performed with `autoplex`: + +[Y. Liu, J. D. Morrow, C. Ertural, N. L. Fragapane, J. L. A. Gardner, A. A. Naik, Y. Zhou, J. George, V. L. Deringer, 2024, DOI 10.48550/arXiv.2412.16736](https://arxiv.org/abs/2412.16736). Please additionally cite all relevant software we rely on within `autoplex` and specific workflows. Please take a look below and check out the corresponding links. From 3e0b5c55abe55530551c05d3c8fd0acec0746e20 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 24 Dec 2024 08:46:15 +0100 Subject: [PATCH 036/102] Update README.md (#311) --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index a08b4d02f..873d935f6 100644 --- a/README.md +++ b/README.md @@ -144,5 +144,6 @@ A short guide to contributing to autoplex can be found [here](https://autoatml.g We currently have two different types of automation workflows available: -* Workflow to use random-structure searches for the systematic construction of interatomic potentials. The implementation automates ideas from the following articles: [*Phys. Rev. Lett.* **120**, 156001 (2018)](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.156001) and [*npj Comput. Mater.* **5**, 99 (2019)](https://www.nature.com/articles/s41524-019-0236-6). +* Workflow to use random-structure searches for the systematic construction of interatomic potentials: [arXiv: 10.48550/arXiv.2412.16736](https://arxiv.org/abs/2412.16736). + The implementation automates ideas from the following articles: [*Phys. Rev. Lett.* **120**, 156001 (2018)](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.156001) and [*npj Comput. Mater.* **5**, 99 (2019)](https://www.nature.com/articles/s41524-019-0236-6). * Workflow to train accurate interatomic potentials for harmonic phonon properties. The implementation automates the ideas from the following article: [*J. Chem. Phys.* **153**, 044104 (2020)](https://pubs.aip.org/aip/jcp/article/153/4/044104/1056348/Combining-phonon-accuracy-with-high). From 8c5aa8ab1e5db949b9ffb46405877536db5d284f Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 24 Dec 2024 15:43:29 +0100 Subject: [PATCH 037/102] fix ranom seed for structures that are too similar --- src/autoplex/auto/phonons/flows.py | 14 ++++++++++++++ src/autoplex/auto/phonons/jobs.py | 4 ++-- 2 files changed, 16 insertions(+), 2 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 791e7567e..c2cfcd2dc 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -269,6 +269,9 @@ def make( Dict including MLIP fit keyword args. """ + self.structure_list = structure_list + self.mp_ids = mp_ids + flows = [] fit_input = {} fit_outputs = [] @@ -336,6 +339,13 @@ def make( ) add_dft_ratt.append_name(f"_{mp_id}") flows.append(add_dft_ratt) + # update random seed here: + if self.volume_custom_scale_factors is not None: + random_seed = random_seed + (len(self.volume_custom_scale_factors)) * len( + self.structure_list) + elif self.n_structures is not None: + random_seed = random_seed + (self.n_structures) * len(self.structure_list) + fit_input.update({mp_id: add_dft_ratt.output}) if self.add_dft_phonon_struct: add_dft_phon = self.add_dft_phonons( @@ -675,6 +685,10 @@ def add_dft_rattled( supercell_settings: dict Settings for supercells """ + # TODO: add option to increase random seed here as well! + # TODO: if you train with scaled structures, this might be otherwise too similar + # TODO: could be more data efficient + # TODO: must be adapted also in iterative flow additonal_dft_random = dft_random_gen_data( structure=structure, mp_id=mp_id, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 6a7229ace..169441d4a 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -116,9 +116,9 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed = random_seed + len(workflow_maker.volume_custom_scale_factors) + random_seed = random_seed + (len(workflow_maker.volume_custom_scale_factors))*len(workflow_maker.structure_list) elif workflow_maker.n_structures is not None: - random_seed = random_seed + workflow_maker.n_structures + random_seed = random_seed + (workflow_maker.n_structures)*len(workflow_maker.structure_list) job2 = do_iterative_rattled_structures( workflow_maker_gen_0=workflow_maker_gen_0, From 13b122946ef593816a63ebd4114377bccda427aa Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 24 Dec 2024 14:44:20 +0000 Subject: [PATCH 038/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/flows.py | 9 ++++++--- src/autoplex/auto/phonons/jobs.py | 8 ++++++-- 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index c2cfcd2dc..b44e5c30d 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -341,10 +341,13 @@ def make( flows.append(add_dft_ratt) # update random seed here: if self.volume_custom_scale_factors is not None: - random_seed = random_seed + (len(self.volume_custom_scale_factors)) * len( - self.structure_list) + random_seed = random_seed + ( + len(self.volume_custom_scale_factors) + ) * len(self.structure_list) elif self.n_structures is not None: - random_seed = random_seed + (self.n_structures) * len(self.structure_list) + random_seed = random_seed + (self.n_structures) * len( + self.structure_list + ) fit_input.update({mp_id: add_dft_ratt.output}) if self.add_dft_phonon_struct: diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 169441d4a..06f4d2ac8 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -116,9 +116,13 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed = random_seed + (len(workflow_maker.volume_custom_scale_factors))*len(workflow_maker.structure_list) + random_seed = random_seed + ( + len(workflow_maker.volume_custom_scale_factors) + ) * len(workflow_maker.structure_list) elif workflow_maker.n_structures is not None: - random_seed = random_seed + (workflow_maker.n_structures)*len(workflow_maker.structure_list) + random_seed = random_seed + (workflow_maker.n_structures) * len( + workflow_maker.structure_list + ) job2 = do_iterative_rattled_structures( workflow_maker_gen_0=workflow_maker_gen_0, From 6eb620fceb9b0b298d1204aa122ba5fe11ccc8c1 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 24 Dec 2024 16:12:25 +0100 Subject: [PATCH 039/102] fix ranom seed for structures that are too similar --- src/autoplex/auto/phonons/flows.py | 5 ++--- src/autoplex/auto/phonons/jobs.py | 2 +- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index c2cfcd2dc..8cf5be779 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -341,10 +341,9 @@ def make( flows.append(add_dft_ratt) # update random seed here: if self.volume_custom_scale_factors is not None: - random_seed = random_seed + (len(self.volume_custom_scale_factors)) * len( - self.structure_list) + random_seed = random_seed + len(self.volume_custom_scale_factors) elif self.n_structures is not None: - random_seed = random_seed + (self.n_structures) * len(self.structure_list) + random_seed = random_seed + self.n_structures fit_input.update({mp_id: add_dft_ratt.output}) if self.add_dft_phonon_struct: diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 169441d4a..7ed1b66c2 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -116,7 +116,7 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed = random_seed + (len(workflow_maker.volume_custom_scale_factors))*len(workflow_maker.structure_list) + random_seed = random_seed + (len(workflow_maker.volume_custom_scale_factors)*len(workflow_maker.structure_list)) elif workflow_maker.n_structures is not None: random_seed = random_seed + (workflow_maker.n_structures)*len(workflow_maker.structure_list) From c59f853a1eaabefb25f925f7cbe836c3f31012c3 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 24 Dec 2024 15:14:18 +0000 Subject: [PATCH 040/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/jobs.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 007dc8875..1be924d32 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -116,7 +116,10 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed = random_seed + (len(workflow_maker.volume_custom_scale_factors)*len(workflow_maker.structure_list)) + random_seed = random_seed + ( + len(workflow_maker.volume_custom_scale_factors) + * len(workflow_maker.structure_list) + ) elif workflow_maker.n_structures is not None: random_seed = random_seed + (workflow_maker.n_structures) * len( workflow_maker.structure_list From 453c75d451f9a9eb76af694c6dec66b85ebb588a Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 24 Dec 2024 16:23:22 +0100 Subject: [PATCH 041/102] default random seed --- src/autoplex/auto/phonons/flows.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 2d492a299..3a4a0296e 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -239,7 +239,7 @@ def make( benchmark_mp_ids: list[str] | None = None, pre_database_dir: str | None = None, pre_xyz_files: list[str] | None = None, - random_seed: int | None = None, + random_seed: int | None = 42, fit_kwargs_list: list | None = None, ): """ From 624f7629fd2231d6b9ea4287d3a2afdda6c17f61 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 24 Dec 2024 16:25:23 +0100 Subject: [PATCH 042/102] default random seed --- src/autoplex/auto/phonons/flows.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index 3a4a0296e..c0e118c20 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -339,7 +339,8 @@ def make( ) add_dft_ratt.append_name(f"_{mp_id}") flows.append(add_dft_ratt) - # update random seed here: + if random_seed is None: + random_seed = 42 if self.volume_custom_scale_factors is not None: random_seed = random_seed + len(self.volume_custom_scale_factors) elif self.n_structures is not None: From 21f8ca2fcb671d5fe90cc3e425e7c8b3ad572b85 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 25 Dec 2024 10:21:35 +0100 Subject: [PATCH 043/102] fix write benchmark generation beyond runs in jobflow --- src/autoplex/auto/phonons/jobs.py | 3 ++- src/autoplex/fitting/common/utils.py | 3 +-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 1be924d32..b4f15ce58 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -242,9 +242,10 @@ 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: diff --git a/src/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py index 090938845..57cc15288 100644 --- a/src/autoplex/fitting/common/utils.py +++ b/src/autoplex/fitting/common/utils.py @@ -124,8 +124,7 @@ def gap_fitting( train_data_path = os.path.join(db_dir, train_name) test_data_path = os.path.join(db_dir, test_name) - print(train_data_path) - print(test_data_path) + default_hyperparameters = load_mlip_hyperparameter_defaults( mlip_fit_parameter_file_path=path_to_hyperparameters ) From 43f95d6aaa4ca65f350b17c3ea61a6cc82ac8036 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 25 Dec 2024 09:22:11 +0000 Subject: [PATCH 044/102] pre-commit auto-fixes --- src/autoplex/auto/phonons/jobs.py | 1 - src/autoplex/fitting/common/utils.py | 1 - 2 files changed, 2 deletions(-) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index b4f15ce58..857f8438e 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -1,6 +1,5 @@ """General AutoPLEX automation jobs.""" -import re from collections.abc import Iterable from dataclasses import field from pathlib import Path diff --git a/src/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py index 57cc15288..5e28bc4e5 100644 --- a/src/autoplex/fitting/common/utils.py +++ b/src/autoplex/fitting/common/utils.py @@ -124,7 +124,6 @@ def gap_fitting( train_data_path = os.path.join(db_dir, train_name) test_data_path = os.path.join(db_dir, test_name) - default_hyperparameters = load_mlip_hyperparameter_defaults( mlip_fit_parameter_file_path=path_to_hyperparameters ) From 36af25903c7cd57590c4162760d9ca6d0ad2e83c Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 25 Dec 2024 14:31:27 +0100 Subject: [PATCH 045/102] fix random seed and add strict tests --- src/autoplex/auto/phonons/flows.py | 27 +++--- src/autoplex/auto/phonons/jobs.py | 20 ++-- src/autoplex/data/phonons/flows.py | 12 +-- tests/auto/phonons/test_flows.py | 86 ++++++++++++++++-- .../static/inputs/INCAR | 3 +- .../strict_test/phonon_static_1/inputs/INCAR | 26 ++++++ .../phonon_static_1/inputs/KPOINTSbak | 4 + .../strict_test/phonon_static_1/inputs/POSCAR | 72 +++++++++++++++ .../phonon_static_1/inputs/POTCAR.spec | 2 + .../phonon_static_1/outputs/CONTCAR.gz | Bin 0 -> 386 bytes .../phonon_static_1/outputs/INCAR.gz | Bin 0 -> 197 bytes .../phonon_static_1/outputs/INCAR.orig.gz | Bin 0 -> 202 bytes 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tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/KPOINTS create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POSCAR create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/CONTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/INCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/OUTCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POSCAR.orig.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/POTCAR.spec create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/custodian.json.gz create mode 100644 tests/test_data/vasp/dft_ml_data_generation/strict_test/tight_relax_2_test/outputs/vasprun.xml.gz diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index c0e118c20..20791f290 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -201,7 +201,6 @@ 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"]) @@ -239,7 +238,7 @@ def make( benchmark_mp_ids: list[str] | None = None, pre_database_dir: str | None = None, pre_xyz_files: list[str] | None = None, - random_seed: int | None = 42, + rattle_seed: int | None = 42, fit_kwargs_list: list | None = None, ): """ @@ -263,14 +262,16 @@ def make( Names of the pre-database train xyz file and test xyz file. pre_database_dir: str or None The pre-database directory. - random_seed: int | None - Random seed. + 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 = {} @@ -330,7 +331,7 @@ 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, @@ -339,12 +340,10 @@ def make( ) add_dft_ratt.append_name(f"_{mp_id}") flows.append(add_dft_ratt) - if random_seed is None: - random_seed = 42 if self.volume_custom_scale_factors is not None: - random_seed = random_seed + len(self.volume_custom_scale_factors) + rattle_seed = rattle_seed + len(self.volume_custom_scale_factors) elif self.n_structures is not None: - random_seed = random_seed + self.n_structures + 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( @@ -684,10 +683,6 @@ def add_dft_rattled( supercell_settings: dict Settings for supercells """ - # TODO: add option to increase random seed here as well! - # TODO: if you train with scaled structures, this might be otherwise too similar - # TODO: could be more data efficient - # TODO: must be adapted also in iterative flow additonal_dft_random = dft_random_gen_data( structure=structure, mp_id=mp_id, @@ -1035,7 +1030,7 @@ def make( benchmark_mp_ids: list[str] | None = None, pre_database_dir: str | None = None, pre_xyz_files: list[str] | None = None, - random_seed: int = 0, + rattle_seed: int = 0, fit_kwargs_list: list | None = None, ): """Make flow for constructing the dataset, fitting the potentials and performing the benchmarks. @@ -1058,7 +1053,7 @@ def make( Names of the pre-database train xyz file and test xyz file. pre_database_dir: str or None The pre-database directory. - random_seed: int | None + rattle_seed: int | None Random seed. fit_kwargs_list : list[dict]. Dict including MLIP fit keyword args. @@ -1075,7 +1070,7 @@ def make( rms=None, max_iteration=self.max_iterations, rms_max=self.rms_max, - random_seed=random_seed, + rattle_seed=rattle_seed, dft_references=dft_references, fit_kwargs_list=fit_kwargs_list, pre_database_dir=pre_database_dir, diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index 857f8438e..e57982674 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -36,7 +36,7 @@ def do_iterative_rattled_structures( benchmark_mp_ids: list[str] | None = None, pre_xyz_files: list[str] | None = None, pre_database_dir: str | None = None, - random_seed: int | None = None, + rattle_seed: int | None = None, fit_kwargs_list: list | None = None, number_of_iteration=0, rms=0.2, @@ -69,7 +69,7 @@ def do_iterative_rattled_structures( Names of the pre-database train xyz file and test xyz file. pre_database_dir: str or None The pre-database directory. - random_seed: int | None + rattle_seed: int | None Random seed. fit_kwargs_list : list[dict]. Dict including MLIP fit keyword args. @@ -93,7 +93,7 @@ def do_iterative_rattled_structures( benchmark_mp_ids=benchmark_mp_ids, pre_xyz_files=pre_xyz_files, pre_database_dir=pre_database_dir, - random_seed=random_seed, + rattle_seed=rattle_seed, fit_kwargs_list=fit_kwargs_list, ) else: @@ -106,7 +106,7 @@ def do_iterative_rattled_structures( benchmark_mp_ids=benchmark_mp_ids, pre_xyz_files=pre_xyz_files, pre_database_dir=pre_database_dir, - random_seed=random_seed, + rattle_seed=rattle_seed, fit_kwargs_list=fit_kwargs_list, ) @@ -115,12 +115,12 @@ def do_iterative_rattled_structures( jobs.append(job1) # order is the same as in the scaling "scale_cells" if workflow_maker.volume_custom_scale_factors is not None: - random_seed = random_seed + ( + rattle_seed = rattle_seed + ( len(workflow_maker.volume_custom_scale_factors) * len(workflow_maker.structure_list) ) elif workflow_maker.n_structures is not None: - random_seed = random_seed + (workflow_maker.n_structures) * len( + rattle_seed = rattle_seed + (workflow_maker.n_structures) * len( workflow_maker.structure_list ) @@ -135,7 +135,7 @@ def do_iterative_rattled_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"], - random_seed=random_seed, + rattle_seed=rattle_seed, fit_kwargs_list=fit_kwargs_list, number_of_iteration=number_of_iteration + 1, rms=job1.output["rms"], @@ -512,7 +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, @@ -537,7 +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, @@ -671,7 +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, 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/tests/auto/phonons/test_flows.py b/tests/auto/phonons/test_flows.py index e910d2a34..c46bae6f4 100644 --- a/tests/auto/phonons/test_flows.py +++ b/tests/auto/phonons/test_flows.py @@ -384,7 +384,6 @@ def ref_paths4_mpid(): "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": "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/", @@ -417,6 +416,71 @@ 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_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(): @@ -464,7 +528,6 @@ def fake_run_vasp_kwargs4_mpid(): "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": {"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"]}, @@ -589,8 +652,15 @@ def fake_run_vasp_kwargs4_mpid(): }, } +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs4_mpid_new(): + return {} -def test_iterative_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): +@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) @@ -615,14 +685,14 @@ def test_iterative_complete_dft_vs_ml_benchmark_workflow_gap(vasp_test_dir, mock ).make( structure_list=[structure], mp_ids=["test"], - benchmark_mp_ids=["mp-22905"], + 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, fake_run_vasp_kwargs4_mpid) + 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( @@ -979,7 +1049,7 @@ 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) @@ -998,7 +1068,7 @@ 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( 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 = 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