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1 parent d77df4a commit b5e281dCopy full SHA for b5e281d
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arc/parser/parser.py
@@ -540,7 +540,6 @@ def parse_active_space(sp_path: str, species: 'ARCSpecies') -> Optional[Dict[str
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raise InputError(f'Could not find file {sp_path}')
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if not determine_ess(sp_path) == 'molpro':
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return None
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- #raise InputError(f'File {sp_path} is not a Molpro output file, cannot parse active space.')
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active = dict()
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num_heavy_atoms = sum([1 for symbol in species.get_xyz()['symbols'] if symbol not in ['H', 'D', 'T']])
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nuclear_charge, total_closed_shell_orbitals, total_active_orbitals = None, None, None
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