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Fixing interstitial directory prefix #6

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Fixing interstitial directory prefix #6

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6 changes: 3 additions & 3 deletions pycdt/utils/parse_calculations.py
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Original file line number Diff line number Diff line change
Expand Up @@ -543,7 +543,7 @@ def parse_defect_calculations(self):
subfolders = glob.glob(os.path.join(self._root_fldr, "vac_*"))
subfolders += glob.glob(os.path.join(self._root_fldr, "as_*"))
subfolders += glob.glob(os.path.join(self._root_fldr, "sub_*"))
subfolders += glob.glob(os.path.join(self._root_fldr, "inter_*"))
subfolders += glob.glob(os.path.join(self._root_fldr, "Int_*"))

def get_vr_and_check_locpot(fldr):
vr_file = os.path.join(fldr,"vasprun.xml")
Expand Down Expand Up @@ -636,7 +636,7 @@ def get_encut_from_potcar(fldr):
trans_dict["substitution_specie"] not in bulk_sc_struct.symbol_set:
self._substitution_species.add(
trans_dict["substitution_specie"])
elif "inter" in trans_dict["defect_type"] and \
elif "Int" in trans_dict["defect_type"] and \
trans_dict["defect_site"].specie.symbol not in bulk_sc_struct.symbol_set:
# added because extrinsic interstitials don't have
# "substitution_specie" character...
Expand Down Expand Up @@ -676,7 +676,7 @@ def get_encut_from_potcar(fldr):
substitution_specie = trans_dict["substitution_specie"]
defect_site = PeriodicSite( substitution_specie, defect_site.frac_coords,
defect_site.lattice, coords_are_cartesian=False)
elif "int_" in defect_type:
elif "Int_" in defect_type:
defect_dict["@class"] = "Interstitial"
else:
raise ValueError("defect type {} not recognized...".format(defect_type))
Expand Down