Commit c01a5053 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

fix bug where positions would be defined assuming wrong table layout

parent d90138cf
......@@ -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)
......
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