diff --git a/parser/parser-molcas/main.py b/parser/parser-molcas/main.py index e370d8bc6f7aeb4455befb775bbbd30b9b4956d4..07b012a7e0712b106aecc819da38314d7246b2d4 100755 --- a/parser/parser-molcas/main.py +++ b/parser/parser-molcas/main.py @@ -234,8 +234,10 @@ class MolcasContext(object): def onClose_section_system(self, backend, gindex, section): matrix = self.data.pop('coordinates') - atom_labels = matrix[:, 1] - coords = matrix[:, 2:5].astype(float) + assert matrix.shape[1] == 4 + atom_labels = matrix[:, 0] + coords = matrix[:, 1:4].astype(float) + assert coords.shape[1] == 3 coords = convert_unit(coords, 'bohr') backend.addArrayValues('atom_labels', atom_labels)