Commit 9dff02f5 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Merge remote-tracking branch 'origin/vasp-parser-fixes' into reprocess

parents f3f830ef ca2197b6
Pipeline #93885 passed with stages
in 27 minutes and 38 seconds
Subproject commit ac605067c6344be723af713736416096fde62f20 Subproject commit 8d8f7e3a217a3b1737075013a3c15d920f2b46c2
...@@ -389,7 +389,11 @@ class MaterialBulkNormalizer(MaterialNormalizer): ...@@ -389,7 +389,11 @@ class MaterialBulkNormalizer(MaterialNormalizer):
std_atoms = symmetry_analyzer.get_conventional_system() std_atoms = symmetry_analyzer.get_conventional_system()
prim_atoms = symmetry_analyzer.get_primitive_system() prim_atoms = symmetry_analyzer.get_primitive_system()
repr_atoms = sec_system.m_cache["representative_atoms"] # Temporary value stored by SystemNormalizer repr_atoms = sec_system.m_cache["representative_atoms"] # Temporary value stored by SystemNormalizer
wyckoff_sets = symmetry_analyzer.get_wyckoff_sets_conventional(return_parameters=True) try:
wyckoff_sets = symmetry_analyzer.get_wyckoff_sets_conventional(return_parameters=True)
except Exception:
self.logger.error('Error resolving Wyckoff sets.')
wyckoff_sets = []
names, counts = atomutils.get_hill_decomposition(prim_atoms.get_chemical_symbols(), reduced=False) names, counts = atomutils.get_hill_decomposition(prim_atoms.get_chemical_symbols(), reduced=False)
greatest_common_divisor = reduce(gcd, counts) greatest_common_divisor = reduce(gcd, counts)
context.greatest_common_divisor = greatest_common_divisor context.greatest_common_divisor = greatest_common_divisor
...@@ -509,7 +513,12 @@ class Material2DNormalizer(MaterialNormalizer): ...@@ -509,7 +513,12 @@ class Material2DNormalizer(MaterialNormalizer):
sec_enc = self.entry_archive.section_metadata.encyclopedia sec_enc = self.entry_archive.section_metadata.encyclopedia
material = sec_enc.material material = sec_enc.material
repr_atoms = context.representative_system.m_cache["representative_atoms"] # Temporary value stored by SystemNormalizer repr_atoms = context.representative_system.m_cache["representative_atoms"] # Temporary value stored by SystemNormalizer
symmetry_analyzer = self.get_symmetry_analyzer(repr_atoms) try:
symmetry_analyzer = self.get_symmetry_analyzer(repr_atoms)
except Exception:
self.logger.error('Error setting up symmetry analyzer.')
return
spg_number = symmetry_analyzer.get_space_group_number() spg_number = symmetry_analyzer.get_space_group_number()
wyckoff_sets = symmetry_analyzer.get_wyckoff_sets_conventional(return_parameters=False) wyckoff_sets = symmetry_analyzer.get_wyckoff_sets_conventional(return_parameters=False)
std_atoms = symmetry_analyzer.get_conventional_system() std_atoms = symmetry_analyzer.get_conventional_system()
......
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