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changes from Alvin's review
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jrudz committed Oct 31, 2023
1 parent 27d395f commit 9a3427b
Showing 1 changed file with 8 additions and 12 deletions.
20 changes: 8 additions & 12 deletions atomisticparsers/utils/parsers.py
Original file line number Diff line number Diff line change
Expand Up @@ -202,12 +202,12 @@ def parse_md_workflow(self, data: Dict[str, Any]) -> None:
self.parse_section(data, sec_workflow)
self.archive.workflow2 = sec_workflow

def parse_interactions(self, interactions: Dict[str, Any], sec_model: MSection) -> None:
def parse_interactions(self, interactions: List[Dict], sec_model: MSection) -> None:

interaction_key_list = Interaction.__dict__.keys()
interaction_key_list = [
'type', 'name', 'n_inter', 'n_atoms', 'atom_labels', 'atom_indices',
'functional_form', 'n_parameters', 'parameters']
interaction_dict = {}
interaction_keys_remove = ['__module__', '__doc__', 'm_def']
interaction_key_list = [key for key in interaction_key_list if key not in interaction_keys_remove]
for interaction_key in interaction_key_list:
interaction_dict[interaction_key] = np.array([interaction.get(interaction_key) for interaction in interactions], dtype=object)
interaction_dict = {key: val for key, val in interaction_dict.items()}
Expand All @@ -230,12 +230,8 @@ def parse_interactions(self, interactions: Dict[str, Any], sec_model: MSection)
interaction_vals = interaction_vals.tolist()
elif key == 'n_atoms':
interaction_vals = interaction_vals[0]
try:
setattr(sec_interaction, key, interaction_vals)
except Exception:
self.logger.warning(
'Some issue trying to store ' + key + 'in Interactions section.'
' Possibly a data type problem. Ignoring these values.')

if not sec_interaction.get('n_atoms'):
if hasattr(sec_interaction, key):
sec_interaction.m_set(sec_interaction.m_get_quantity_definition(key), interaction_vals)

if not sec_interaction.n_atoms:
sec_interaction.n_atoms = len(sec_interaction.get('atom_indices')[0]) if sec_interaction.get('atom_indices') is not None else None

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