Add @calcfunction to connect data nodes

aiida_phonopy/common/utils.py

@@ -17,13 +17,30 @@
 BandsData = DataFactory('array.bands')
 
 
+@calcfunction
+def select_calculator_settings(calculator_settings, calc_type):
+    """Select calculator settings from string."""
+    return Dict(dict=calculator_settings[calc_type.value])
+
+
 @calcfunction
 def get_remote_fc_calculation_settings(phonon_settings):
-    """Create remote force constants phonopy calculation setting."""
-    ph_settings = _get_setting_info(phonon_settings)
-    params = _get_phonopy_postprocess_info(phonon_settings)
-    ph_settings['postprocess_parameters'] = params
-    return Dict(dict=ph_settings)
+    """Create remote force constants phonopy calculation setting.
+
+    keys condidered:
+        supercell_matrix
+        fc_calculator
+
+    """
+    key = 'supercell_matrix'
+    if key in phonon_settings.dict:
+        fc_settings = {key: phonon_settings[key]}
+    else:
+        return None
+    key = 'fc_calculator'
+    if key in phonon_settings.dict:
+        fc_settings['postprocess_parameters'] = {key: phonon_settings[key]}
+    return Dict(dict=fc_settings)
 
 
 @calcfunction

aiida_phonopy/workflows/phonopy.py

@@ -5,16 +5,12 @@
 from aiida.orm import Code
 from aiida_phonopy.common.utils import (
     get_force_constants, get_phonon_properties,
-    setup_phonopy_calculation,
+    setup_phonopy_calculation, select_calculator_settings,
     from_node_id_to_aiida_node_id, get_data_from_node_id,
     get_force_sets, collect_forces_and_energies)
 from aiida_phonopy.workflows.nac_params import NacParamsWorkChain
 from aiida_phonopy.workflows.forces import ForcesWorkChain
 
-
-# Should be improved by some kind of WorkChainFactory
-# For now all workchains should be copied to aiida/workflows
-
 Float = DataFactory('float')
 Bool = DataFactory('bool')
 Str = DataFactory('str')
@@ -274,8 +270,9 @@ def _run_force_calculations(self):
             builder = ForcesWorkChain.get_builder()
             builder.metadata.label = label
             builder.structure = supercell
-            calculator_settings = self.inputs.calculator_settings['forces']
-            builder.calculator_settings = Dict(dict=calculator_settings)
+            calculator_settings = select_calculator_settings(
+                self.inputs.calculator_settings, Str('forces'))
+            builder.calculator_settings = calculator_settings
             future = self.submit(builder)
             self.report('{} pk = {}'.format(label, future.pk))
             self.to_context(**{label: future})
@@ -287,8 +284,9 @@ def _run_nac_params_calculation(self):
         builder = NacParamsWorkChain.get_builder()
         builder.metadata.label = 'nac_params'
         builder.structure = self.ctx.primitive
-        calculator_settings = self.inputs.calculator_settings['nac']
-        builder.calculator_settings = Dict(dict=calculator_settings)
+        calculator_settings = select_calculator_settings(
+            self.inputs.calculator_settings, Str('nac'))
+        builder.calculator_settings = calculator_settings
         future = self.submit(builder)
         self.report('nac_params: {}'.format(future.pk))
         self.to_context(**{'nac_params_calc': future})
@@ -314,8 +312,9 @@ def read_force_calculations_from_files(self):
             builder = ForcesWorkChain.get_builder()
             builder.metadata.label = label
             builder.structure = supercell
-            calculator_settings = self.inputs.calculator_settings['forces']
-            builder.calculator_settings = Dict(dict=calculator_settings)
+            calculator_settings = select_calculator_settings(
+                self.inputs.calculator_settings, Str('forces'))
+            builder.calculator_settings = calculator_settings
             builder.immigrant_calculation_folder = Str(force_folder)
             future = self.submit(builder)
             self.report('{} pk = {}'.format(label, future.pk))
@@ -336,8 +335,9 @@ def read_nac_calculations_from_files(self):
         builder = NacParamsWorkChain.get_builder()
         builder.metadata.label = label
         builder.structure = self.ctx.primitive
-        calculator_settings = self.inputs.calculator_settings['nac']
-        builder.calculator_settings = Dict(dict=calculator_settings)
+        calculator_settings = select_calculator_settings(
+            self.inputs.calculator_settings, Str('nac'))
+        builder.calculator_settings = calculator_settings
         builder.immigrant_calculation_folder = Str(nac_folder)
         future = self.submit(builder)
         self.report('{} pk = {}'.format(label, future.pk))