Skip to content

Commit

Permalink
set sort_atoms to False when updating mol in translator
Browse files Browse the repository at this point in the history
If the atoms are reordered, it causes many of the unittests to fail which are dependent on the atom ordering
  • Loading branch information
davidfarinajr committed Aug 7, 2020
1 parent 56c6afd commit 8303ea1
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion rmgpy/molecule/translator.py
Original file line number Diff line number Diff line change
Expand Up @@ -497,7 +497,7 @@ def _read(mol, identifier, identifier_type, backend, raise_atomtype_exception=Tr
raise NotImplementedError("Unrecognized backend {0}".format(option))

if _check_output(mol, identifier):
mol.update(log_species=True, raise_atomtype_exception=raise_atomtype_exception)
mol.update(log_species=True, raise_atomtype_exception=raise_atomtype_exception, sort_atoms=False)
return mol
else:
logging.debug('Backend {0} is not able to parse identifier {1}'.format(option, identifier))
Expand Down

0 comments on commit 8303ea1

Please sign in to comment.