Minor updates to support more phonopy features

aiida-phonopy · Jul 31, 2020 · 1cd134a · 1cd134a
1 parent d410a9a
commit 1cd134a
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Showing 3 changed files with 7 additions and 3 deletions.
diff --git a/aiida_phonopy/common/utils.py b/aiida_phonopy/common/utils.py
@@ -24,7 +24,12 @@ def generate_phonopy_cells(phonon_settings,
 
     ph = get_phonopy_instance(structure, ph_settings, {})
     if dataset is None:
-        ph.generate_displacements(distance=ph_settings['distance'])
+        supported_keys = (
+            'distance', 'is_plusminus', 'is_diagonal', 'is_trigonal',
+            'number_of_snapshots', 'random_seed')
+        kwargs = {key: ph_settings[key]
+                  for key in ph_settings if key in supported_keys}
+        ph.generate_displacements(**kwargs)
     else:
         ph.dataset = dataset.get_dict()
 

diff --git a/aiida_phonopy/parsers/phonopy.py b/aiida_phonopy/parsers/phonopy.py
@@ -67,7 +67,7 @@ def parse(self, **kwargs):
 
         band_filename = self.node.inputs.band_structure_filename.value
         if band_filename in list_of_files:
-            if 'symmetry' in self.node.inputs.settings:
+            if 'symmetry' in self.node.inputs.settings.attributes:
                 sym_dataset = self.node.inputs.settings['symmetry']
                 label = "%s (%d)" % (sym_dataset['international'],
                                      sym_dataset['number'])

diff --git a/aiida_phonopy/workflows/iter_ha.py b/aiida_phonopy/workflows/iter_ha.py
@@ -44,7 +44,6 @@
 """
 
 
-@calcfunction
 def get_random_displacements(structure,
                              number_of_snapshots,
                              temperature,