From 0579220238081556677f9de3f41eb66c6935b81d Mon Sep 17 00:00:00 2001 From: Hitarth Choubisa Date: Fri, 13 Dec 2019 03:15:07 -0500 Subject: [PATCH] Update interstitial directory naming convention Found this issue where the directories generated for interstitials begin with 'Int_' but pycdt looks for matches that begin with 'inter_'. Updated the 3 instances where it happens. --- pycdt/utils/parse_calculations.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/pycdt/utils/parse_calculations.py b/pycdt/utils/parse_calculations.py index 5ce4c22..58d658e 100644 --- a/pycdt/utils/parse_calculations.py +++ b/pycdt/utils/parse_calculations.py @@ -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") @@ -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... @@ -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))