Implement CommonBandsWorkChain for FLEUR

aiida_common_workflows/workflows/bands/fleur/__init__.py

@@ -0,0 +1,7 @@
+# -*- coding: utf-8 -*-
+# pylint: disable=undefined-variable
+"""Module with the implementations of the common bands workchain for Siesta."""
+from .generator import *
+from .workchain import *
+
+__all__ = (generator.__all__ + workchain.__all__)

aiida_common_workflows/workflows/bands/fleur/generator.py

@@ -0,0 +1,63 @@
+# -*- coding: utf-8 -*-
+"""Implementation of `aiida_common_workflows.common.bands.generator.CommonBandsInputGenerator` for Fleur."""
+
+from aiida import engine, orm
+
+from aiida_common_workflows.generators import CodeType
+
+from ..generator import CommonBandsInputGenerator
+
+__all__ = ('FleurCommonBandsInputGenerator',)
+
+
+class FleurCommonBandsInputGenerator(CommonBandsInputGenerator):
+    """Generator of inputs for the FleurCommonBandsWorkChain"""
+
+    @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('fleur.fleur')
+
+    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.
+        parent_calc = parent_folder.creator
+        if parent_calc.process_type != 'aiida.calculations:fleur.fleur':
+            raise ValueError('The `parent_folder` has not been created by a FleurCalculation')
+        builder_parent = parent_folder.creator.get_builder_restart()
+
+        #Transfer inputs from the parent calculation
+        builder = self.process_class.get_builder()
+        builder.options = orm.Dict(dict=builder_parent.metadata.options)
+        builder.fleur = builder_parent.code
+
+        wf_parameters = {'kpath': 'skip'}
+
+        builder.wf_parameters = orm.Dict(dict=wf_parameters)
+        builder.kpoints = bands_kpoints
+        builder.remote = parent_folder
+
+        #Add inputs from engines if given
+        if engines:
+            try:
+                band_engines = engines['bands']
+            except KeyError:
+                raise ValueError('The `engines` dictionary must contain `bands` as a top-level key')
+            if 'code' in band_engines:
+                builder.fleur = band_engines['code']
+            if 'options' in band_engines:
+                builder.options = orm.Dict(dict=band_engines['options'])
+
+        return builder

aiida_common_workflows/workflows/bands/fleur/workchain.py

@@ -0,0 +1,28 @@
+# -*- coding: utf-8 -*-
+"""Implementation of `aiida_common_workflows.common.relax.workchain.CommonRelaxWorkChain` for Fleur."""
+from aiida.orm import Float
+from aiida.plugins import WorkflowFactory
+
+from ..workchain import CommonBandsWorkChain
+from .generator import FleurCommonBandsInputGenerator
+
+__all__ = ('FleurCommonBandsWorkChain',)
+
+
+class FleurCommonBandsWorkChain(CommonBandsWorkChain):
+    """Implementation of `aiida_common_workflows.common.bands.workchain.CommonBandsWorkChain` for Fleur."""
+
+    _process_class = WorkflowFactory('fleur.banddos')
+    _generator_class = FleurCommonBandsInputGenerator
+
+    def convert_outputs(self):
+        """Convert the outputs of the sub workchain to the common output specification."""
+        self.report('Bands calculation concluded sucessfully, converting outputs')
+        if 'output_banddos_wc_bands' not in self.ctx.workchain.outputs:
+            self.report('FleurBandDOSWorkChain concluded without returning bands!')
+            return self.exit_codes.ERROR_SUB_PROCESS_FAILED
+
+        #The bands output of fleur is shifted to have the fermi energy at zero
+        self.out('fermi_energy', Float(0.0))
+
+        self.out('bands', self.ctx.workchain.outputs['output_banddos_wc_bands'])

setup.json

@@ -74,6 +74,7 @@
             "common_workflows.relax.quantum_espresso = aiida_common_workflows.workflows.relax.quantum_espresso.workchain:QuantumEspressoCommonRelaxWorkChain",
             "common_workflows.relax.siesta = aiida_common_workflows.workflows.relax.siesta.workchain:SiestaCommonRelaxWorkChain",
             "common_workflows.relax.vasp = aiida_common_workflows.workflows.relax.vasp.workchain:VaspCommonRelaxWorkChain",
+            "common_workflows.bands.fleur = aiida_common_workflows.workflows.bands.fleur.workchain:FleurCommonBandsWorkChain",
             "common_workflows.bands.siesta = aiida_common_workflows.workflows.bands.siesta.workchain:SiestaCommonBandsWorkChain"
         ]
     },