Minor fixes

aiida-phonopy · Jul 9, 2020 · 0873de6 · 0873de6
1 parent fa6764a
commit 0873de6
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Showing 3 changed files with 11 additions and 6 deletions.
diff --git a/aiida_phonopy/common/utils.py b/aiida_phonopy/common/utils.py
@@ -340,7 +340,7 @@ def get_phonopy_instance(structure, phonon_settings_dict, params):
     from phonopy import Phonopy
     phonon = Phonopy(
         phonopy_atoms_from_structure(structure),
-        phonon_settings_dict['supercell_matrix'],
+        supercell_matrix=phonon_settings_dict['supercell_matrix'],
         primitive_matrix='auto',
         symprec=phonon_settings_dict['symmetry_tolerance'])
     if 'nac_params' in params:
@@ -363,7 +363,7 @@ def get_phono3py_instance(structure, phonon_settings_dict, params):
         ph_smat = None
     ph3py = Phono3py(
         phonopy_atoms_from_structure(structure),
-        phonon_settings_dict['supercell_matrix'],
+        supercell_matrix=phonon_settings_dict['supercell_matrix'],
         primitive_matrix='auto',
         phonon_supercell_matrix=ph_smat,
         symprec=phonon_settings_dict['symmetry_tolerance'])
@@ -512,6 +512,11 @@ def _update_structure_info(ph_settings, ph):
     ph_settings['symmetry'] = {
         'number': ph.symmetry.dataset['number'],
         'international': ph.symmetry.dataset['international']}
+
+    if 'phonon_supercell_matrix' in ph.__dir__():
+        if ph.phonon_supercell_matrix is not None:
+            ph_settings['phonon_displacement_dataset'] = ph.phonon_dataset
+
     return ph_settings
 
 

diff --git a/aiida_phonopy/workflows/phono3py.py b/aiida_phonopy/workflows/phono3py.py
@@ -159,7 +159,7 @@ def run_force_and_nac_calculations(self):
             self.to_context(**{label: future})
 
         # Born charges and dielectric constant
-        if self.ctx.phonon_setting_info['is_nac']:
+        if self.is_nac():
             self.report('calculate born charges and dielectric constant')
             builder = get_calcjob_builder(self.ctx.primitive,
                                           self.inputs.calculator_settings,

diff --git a/aiida_phonopy/workflows/phonopy.py b/aiida_phonopy/workflows/phonopy.py
@@ -222,7 +222,7 @@ def run_force_and_nac_calculations(self):
             self.to_context(**{label: future})
 
         # Born charges and dielectric constant
-        if self.ctx.phonon_setting_info['is_nac']:
+        if self.is_nac():
             self.report('calculate born charges and dielectric constant')
             builder = get_calcjob_builder(self.ctx.primitive,
                                           self.inputs.calculator_settings,
@@ -247,7 +247,7 @@ def read_force_and_nac_calculations_from_files(self):
             self.report('{} pk = {}'.format(label, future.pk))
             self.to_context(**{label: future})
 
-        if self.ctx.phonon_setting_info['is_nac']:  # NAC the last one
+        if self.is_nac():  # NAC the last one
             label = 'born_and_epsilon_calc'
             builder = get_immigrant_builder(calc_folders_Dict['nac'][0],
                                             self.inputs.calculator_settings,
@@ -269,7 +269,7 @@ def read_calculation_data_from_nodes(self):
             # self.ctx[label]['forces'] -> ArrayData()('final')
             self.ctx[label] = get_data_from_node_id(aiida_node_id)
 
-        if self.ctx.phonon_setting_info['is_nac']:  # NAC the last one
+        if self.is_nac():
             label = 'born_and_epsilon_cal'
             node_id = calc_nodes_Dict['nac'][0]
             aiida_node_id = from_node_id_to_aiida_node_id(node_id)