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Send the species multiplicity to Arkane's input file #804

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Send the species multiplicity to Arkane's input file #804

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6 changes: 4 additions & 2 deletions arc/statmech/arkane.py
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Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@
% for spc in species_list:
% if spc['smiles']:
species('${spc['label']}', '${spc['path']}'${spc['pdep_data'] if 'pdep_data' in spc else ''},
structure=SMILES('${spc['smiles']}'))
structure=SMILES('${spc['smiles']}'), spinMultiplicity=${spc['multiplicity']})
% else:
species('${spc['label']}', '${spc['path']}'${spc['pdep_data'] if 'pdep_data' in spc else ''})
% endif
Expand Down Expand Up @@ -325,7 +325,9 @@ def render_arkane_input_template(self,
if e0_only or spc.compute_thermo:
species_list.append({'label': spc.label,
'path': spc.yml_path or os.path.join(statmech_dir, 'species', f'{spc.label}.py'),
'smiles': spc.mol.copy(deep=True).to_smiles() if not spc.is_ts else ''})
'smiles': spc.mol.copy(deep=True).to_smiles() if not spc.is_ts else '',
'multiplicity': spc.multiplicity,
})
ts_list = [{'label': rxn.ts_species.label,
'path': rxn.ts_species.yml_path or os.path.join(statmech_dir, 'TSs', f'{rxn.ts_species.label}.py')}
for rxn in self.reactions] if self.reactions else list()
Expand Down
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