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Commit 669e2902 authored by Markus Scheidgen's avatar Markus Scheidgen
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Merge branch 'master' into mimic

parents a2580063 b31194ec
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1 merge request!46Merge changes for v0.4.5
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with 4 additions and 33498 deletions
...@@ -73,9 +73,9 @@ class SystemNormalizer(SystemBasedNormalizer): ...@@ -73,9 +73,9 @@ class SystemNormalizer(SystemBasedNormalizer):
# If there are no atom labels we create them from atom species data. # If there are no atom labels we create them from atom species data.
if atom_labels is None: if atom_labels is None:
atom_labels = list(ase.data.chemical_symbols[species] for species in atom_species) atom_labels = list(ase.data.chemical_symbols[species] for species in atom_species)
# If atom labels are present, check that each atom label in the atom labels list # At this point we should have atom labels. Check that each atom label in the atom
# is a true atom label by checking if it is in the ASE list of atom labels. # labels list is a true atom label by checking if it is in the ASE list of atom labels.
elif not all(label in ase.data.chemical_symbols for label in atom_labels): if not all(label in ase.data.chemical_symbols for label in atom_labels):
# Throw an error that the atom labels are poorly formated or there are unknown # Throw an error that the atom labels are poorly formated or there are unknown
# labels. Save first ten elemenets in logged error. # labels. Save first ten elemenets in logged error.
self.logger.error('Atom labels cannot be recognized.', atom_labels=atom_labels[:10]) self.logger.error('Atom labels cannot be recognized.', atom_labels=atom_labels[:10])
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...@@ -72,7 +72,7 @@ for parser, mainfile in parser_examples: ...@@ -72,7 +72,7 @@ for parser, mainfile in parser_examples:
parser_examples = fixed_parser_examples parser_examples = fixed_parser_examples
correct_num_output_files = 38 correct_num_output_files = 37
class TestLocalBackend(object): class TestLocalBackend(object):
......
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