Commit 9191538d authored by Mikkel Strange's avatar Mikkel Strange

fix for ase 3.11

parent 8ca331d6
......@@ -48,9 +48,13 @@ def parse(filename):
with o(p, 'section_topology'):
p.addValue('topology_force_field_name', 'EMT')
with o(p, 'section_constraint'): # assuming constraints do not
indices = [] # change from frame to frame
#indices = [] # change from frame to frame
for constraint in t[0].constraints:
indices.extend(constraint.get_indices())
d = constraint.todict()['kwargs']
if 'a' in d:
indices = np.array([d['a']])
else:
indices = d['indices']
p.addArrayValues('constraint_atoms',
np.asarray(indices))
p.addValue('constraint_kind', get_nomad_name(constraint))
......
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