Implement CommonBandsWorkChain for CASTEP

aiida_common_workflows/workflows/bands/castep/generator.py

@@ -0,0 +1,71 @@
+# -*- coding: utf-8 -*-
+"""Implementation of `aiida_common_workflows.common.bands.generator.CommonBandsInputGenerator` for CASTEP."""
+from aiida import engine, orm
+
+from aiida_common_workflows.generators import CodeType
+
+from ..generator import CommonBandsInputGenerator
+
+__all__ = ('CastepCommonBandsInputGenerator',)
+
+
+class CastepCommonBandsInputGenerator(CommonBandsInputGenerator):
+    """Generator of inputs for the CastepCommonBandsWorkChain"""
+
+    @classmethod
+    def define(cls, spec):
+        """Define the specification of the input generator.
+
+        The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
+        """
+        super().define(spec)
+        spec.inputs['engines']['bands']['code'].valid_type = CodeType('castep.castep')
+
+    def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
+        """Construct a process builder based on the provided keyword arguments.
+
+        The keyword arguments will have been validated against the input generator specification.
+        """
+        # pylint: disable=too-many-branches,too-many-statements,too-many-locals
+        engines = kwargs.get('engines', None)
+        parent_folder = kwargs['parent_folder']
+        bands_kpoints = kwargs['bands_kpoints']
+
+        # From the parent folder, we retrieve the calculation that created it. Note
+        # that we are sure it exists (it wouldn't be the same for WorkChains). We then check
+        # that it is a CastepCalculation and create the builder.
+        parent_castep_calc = parent_folder.creator
+        if parent_castep_calc.process_type != 'aiida.calculations:castep.castep':
+            raise ValueError('The `parent_folder` has not been created by a CastepCalculation')
+        builder_castep_calc = parent_castep_calc.get_builder_restart()
+
+        # Construct the builder of the `common_bands_wc` from the builder of a CastepCalculation.
+        builder_common_bands_wc = self.process_class.get_builder()
+        builder_common_bands_wc.scf.calc_options = orm.Dict(dict=dict(builder_castep_calc.metadata.options))
+        # Ensure we use castep_bin for restart, instead of the check file
+        #builder_common_bands_wc.scf.options = orm.Dict(dict={'use_castep_bin': True})
+
+        builder_castep_calc.metadata = {}
+
+        # Attach inputs of the calculation
+        for key, value in builder_castep_calc.items():
+            if value and key not in ['metadata', 'structure']:
+                builder_common_bands_wc.scf.calc[key] = value
+
+        # Updated the structure (in case we have one in output)
+        if 'output_structure' in parent_castep_calc.outputs:
+            builder_common_bands_wc.structure = parent_castep_calc.outputs.output_structure
+        else:
+            builder_common_bands_wc.structure = parent_castep_calc.inputs.structure
+
+        engb = engines['bands']
+        builder_common_bands_wc.scf.calc.code = engines['bands']['code']
+        if 'options' in engb:
+            builder_common_bands_wc.scf.calc_options = orm.Dict(dict=engines['bands']['options'])
+
+        # Set the `bandskpoints` and the `parent_calc_folder` for restart
+        builder_common_bands_wc.bands_kpoints = bands_kpoints
+        builder_common_bands_wc.scf.continuation_folder = parent_folder
+        builder_common_bands_wc.run_separate_scf = orm.Bool(False)
+
+        return builder_common_bands_wc

aiida_common_workflows/workflows/bands/castep/workchain.py

@@ -0,0 +1,41 @@
+# -*- coding: utf-8 -*-
+"""Implementation of `aiida_common_workflows.common.relax.workchain.CommonRelaxWorkChain` for CASTEP."""
+from logging import getLogger
+
+from aiida.engine import calcfunction
+from aiida.orm import Float
+from aiida.plugins import WorkflowFactory
+
+from ..workchain import CommonBandsWorkChain
+from .generator import CastepCommonBandsInputGenerator
+
+__all__ = ('CastepCommonBandsWorkChain',)
+
+
+@calcfunction
+def get_fermi_energy(bands):
+    """Extract the Fermi energy from the BandsData output"""
+    efermi = bands.get_attribute('efermi')
+    if isinstance(efermi, list):
+        efermi = efermi[0]
+        logger = getLogger(__name__)
+        logger.warning('Spin polarised calculation - using the efermi energy of the first spin channel.')
+    return Float(efermi)
+
+
+class CastepCommonBandsWorkChain(CommonBandsWorkChain):
+    """Implementation of `aiida_common_workflows.common.bands.workchain.CommonBandsWorkChain` for CASTEP."""
+
+    _process_class = WorkflowFactory('castep.bands')
+    _generator_class = CastepCommonBandsInputGenerator
+
+    def convert_outputs(self):
+        """Convert the outputs of the sub workchain to the common output specification."""
+        if 'band_structure' not in self.ctx.workchain.outputs:
+            self.report('CastepBandsWorkChain concluded without returning bands!')
+            return self.exit_codes.ERROR_SUB_PROCESS_FAILED
+
+        self.out('fermi_energy', get_fermi_energy(self.ctx.workchain.outputs['band_structure']))
+
+        self.out('bands', self.ctx.workchain.outputs['band_structure'])
+        return None

aiida_common_workflows/workflows/relax/castep/generator.py

@@ -342,7 +342,8 @@ def generate_inputs_base(
         'kpoints_spacing': orm.Float(merged['kpoints_spacing'] / 2 / pi),
         'max_iterations': orm.Int(merged['max_iterations']),
         'pseudos_family': orm.Str(otfg_family.label),
-        'calc': calc_dictionary
+        'calc': calc_dictionary,
+        'ensure_gamma_centering': orm.Bool(merged.get('ensure_gamma_centering', False)),
     }
 
     return dictionary

aiida_common_workflows/workflows/relax/castep/protocol.yml

@@ -83,3 +83,84 @@ fast:
                     geom_force_tol: 0.05
                     geom_energy_tol: 2.0e-5
                     geom_stress_tol: 0.1
+
+
+oxides_validation:
+    name: 'oxides-validation'
+    description: 'Protocol for the oxides validation study.'
+    relax:
+        relax_options:
+            max_meta_iterations: 5
+
+        base:
+            pseudos_family: 'C19'
+            max_iterations: 5
+            #kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            kpoints_spacing: 0.10    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
+            calc:
+                parameters:
+                    task: geometryoptimisation
+                    xc_functional: pbe
+                    symmetry_generate: true
+                    snap_to_symmetry: true
+                    calculate_stress: true
+                    basis_precision: precise
+                    write_otfg: false
+                    opt_strategy: speed
+                    write_bib: false
+                    write_checkpoint: minimal
+                    finite_basis_corr: none   # No finite basis corr as we are NOT moving any atoms....
+                    max_scf_cycles: 100
+                    elec_energy_tol: 1e-8
+                    geom_force_tol: 0.03
+                    geom_energy_tol: 1.0e-5
+                    geom_stress_tol: 0.05
+                    grid_scale: 2
+                    fine_grid_scale : 3
+                    # Revised smearing scheme for the oxide validation project
+                    smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
+                    smearing_scheme: FERMIDIRAC
+                    perc_extra_bands: 80
+                settings:
+                    ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]
+
+oxides_validation_k_015:
+    name: 'oxides-validation-kspacing-0.15'
+    description: 'Protocol for the oxides validation study.'
+    relax:
+        relax_options:
+            max_meta_iterations: 5
+
+        base:
+            pseudos_family: 'C19'
+            max_iterations: 5
+            #kpoints_spacing: 0.04    # Equivalent to `kpoints_mp_spacing : 0.00636` - very fine...
+            kpoints_spacing: 0.15     # Increased kspacing for checks
+            ensure_gamma_centering: True   # Ensure that the kpoint grid is Gamma-centered
+            calc:
+                parameters:
+                    task: geometryoptimisation
+                    xc_functional: pbe
+                    symmetry_generate: true
+                    snap_to_symmetry: true
+                    calculate_stress: true
+                    basis_precision: precise
+                    write_otfg: false
+                    opt_strategy: speed
+                    write_bib: false
+                    write_checkpoint: minimal
+                    finite_basis_corr: none   # No finite basis corr as we are NOT moving any atoms....
+                    max_scf_cycles: 100
+                    elec_energy_tol: 1e-8
+                    geom_force_tol: 0.03
+                    geom_energy_tol: 1.0e-5
+                    geom_stress_tol: 0.05
+                    grid_scale: 2
+                    fine_grid_scale : 3
+                    # Revised smearing scheme for the oxide validation project
+                    smearing_width: 0.06122561905370023   # Equivalent to 0.0045 Ry
+                    smearing_scheme: FERMIDIRAC
+                    perc_extra_bands: 80
+                settings:
+                    ADDITIONAL_RETRIEVE_TEMPORARY_LIST: ["aiida.castep_bin"]

aiida_common_workflows/workflows/relax/generator.py

@@ -32,7 +32,6 @@ def define(cls, spec):
         )
         spec.input(
             'protocol',
-            valid_type=ChoiceType(('fast', 'moderate', 'precise')),
             default='moderate',
             help='The protocol to use for the automated input generation. This value indicates the level of precision '
             'of the results and computational cost that the input parameters will be selected for.',