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- Merge branch 'develop' of https://github.com/nomad-coe/electronic-p…
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…arsers into gauss_chkpnt_bs

- Simplify return type of `resolve_basis_set`
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Nathan Daelman committed May 29, 2024
2 parents bfcf154 + 1adcdff commit ff479ec
Showing 1 changed file with 4 additions and 2 deletions.
6 changes: 4 additions & 2 deletions electronicparsers/vasp/parser.py
Original file line number Diff line number Diff line change
Expand Up @@ -1667,7 +1667,9 @@ def parse_core_hole(self) -> tuple[Optional[CoreHole], Optional[AtomsGroup], int
source = self.parser.incar
# setup `AtomsGroup` parameters
elem_id = source.get('CLNT', 1) - 1
elem_ids = [int(x) for x in self.parser.atom_info['atomtypes']['atomspertype']]
elem_ids = [
int(x) for x in self.parser.atom_info['atomtypes'].get('atomspertype', [])
]
lower_range = elem_ids[elem_id - 1] if elem_id > 1 else 0
atom_ids = list(range(lower_range, elem_ids[elem_id]))
return (
Expand Down Expand Up @@ -1869,7 +1871,7 @@ def parse_method(self):
for param, n_atoms in dict(
zip(
sec_method.atom_parameters,
self.parser.atom_info['atomtypes']['atomspertype'],
self.parser.atom_info['atomtypes'].get('atomspertype', []),
)
).items():
# correct based on core-holes
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