diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index c5f5de5b9d827c3d74fa229557168f2d1b063db3..1f8f051d9c3f7fa3c3a4c70b224bc365886a5396 100644 --- a/parser/parser-gaussian/parser_gaussian.py +++ b/parser/parser-gaussian/parser_gaussian.py @@ -92,8 +92,8 @@ class GaussianParserContext(object): for i in range(len(xCoord)): atom_numbers[i] = numbers[i] atomic_symbols[i] = ase.data.chemical_symbols[atom_numbers[i]] - backend.addArrayValues("atom_position", atom_positions) - backend.addArrayValues("atom_label", atomic_symbols) + backend.addArrayValues("atom_positions", atom_positions) + backend.addArrayValues("atom_labels", atomic_symbols) # which values to cache or forward (mapping meta name -> CachingLevel) cachingLevelForMetaName = {