From 818b8b74a753a5029a862375ac18dd3458f8a757 Mon Sep 17 00:00:00 2001 From: Lilachn91 Date: Wed, 4 Feb 2026 16:16:00 +0200 Subject: [PATCH] Avoid parsing active space when wavefunctions are used without proceeding to MRCI in molpro Removed comment --- arc/parser/parser.py | 2 +- arc/scheduler.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/arc/parser/parser.py b/arc/parser/parser.py index ab61c82988..c417f3c2d0 100644 --- a/arc/parser/parser.py +++ b/arc/parser/parser.py @@ -539,7 +539,7 @@ def parse_active_space(sp_path: str, species: 'ARCSpecies') -> Optional[Dict[str if not os.path.isfile(sp_path): raise InputError(f'Could not find file {sp_path}') if not determine_ess(sp_path) == 'molpro': - raise InputError(f'File {sp_path} is not a Molpro output file, cannot parse active space.') + return None active = dict() num_heavy_atoms = sum([1 for symbol in species.get_xyz()['symbols'] if symbol not in ['H', 'D', 'T']]) nuclear_charge, total_closed_shell_orbitals, total_active_orbitals = None, None, None diff --git a/arc/scheduler.py b/arc/scheduler.py index 5add628665..0b4ed71762 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -2681,7 +2681,7 @@ def post_sp_actions(self, if self.sp_level is not None and 'ccsd' in self.sp_level.method: self.species_dict[label].t1 = parser.parse_t1(self.output[label]['paths']['sp']) self.species_dict[label].e_elect = parser.parse_e_elect(self.output[label]['paths']['sp']) - if level is not None and level.method_type == 'wavefunction': + if level is not None and level.method_type == 'wavefunction' and self.species_dict[label].active is None: self.species_dict[label].active = parser.parse_active_space(sp_path=self.output[label]['paths']['sp'], species=self.species_dict[label]) if self.species_dict[label].t1 is not None: