diff --git a/shakenbreak/input.py b/shakenbreak/input.py index e4db876a..be9914fe 100644 --- a/shakenbreak/input.py +++ b/shakenbreak/input.py @@ -2243,24 +2243,12 @@ def _setup_distorted_defect_dict( ) pristine_site = _get_bulk_defect_site(defect_entry) - try: - distorted_defect_dict = { - "defect_type": defect_type, - "defect_site": defect_site, - "defect_supercell_site": pristine_site, # original site in pristine supercell - "defect_multiplicity": defect.get_multiplicity(), - "charges": {int(charge): {} for charge in user_charges}, - } # General info about (neutral) defect - except NotImplementedError: # interstitial - distorted_defect_dict = { - "defect_type": defect_type, - "defect_site": defect_site, - "defect_supercell_site": pristine_site, - "defect_multiplicity": _get_voronoi_multiplicity( - defect.site, defect.structure - ), - "charges": {int(charge): {} for charge in user_charges}, - } # General info about (neutral) defect + distorted_defect_dict = { + "defect_type": defect_type, + "defect_site": defect_site, + "defect_supercell_site": pristine_site, # original site in pristine supercell + "charges": {int(charge): {} for charge in user_charges}, + } # General info about (neutral) defect if defect_type == "substitution": # substitutions and antisites sub_site_in_bulk = defect.defect_site distorted_defect_dict[