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remove incomplete supercell method
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+5
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atomate/vasp/workflows/base/defects.py

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -224,9 +224,10 @@ def run_defect_resubmissions( dpd, name="chg_defect_wf", consider_charges=True,
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if consider_charges:
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rec_dict = dpd.suggest_charges()
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for defname, charge_list in rec_dict.items():
227-
defect_template = dpd.finished_charges[ defname][0].defect.copy()
228-
if "scaling_matrix" in dpd.finished_charges[defname][0].parameters:
229-
supercell_size = dpd.finished_charges[defname][0].parameters['scaling_matrix']
227+
tmp_ind = int(defname.split('@')[-1].split('-')[0])
228+
defect_template = dpd.entries[ tmp_ind].defect.copy()
229+
if "scaling_matrix" in dpd.entries[ tmp_ind].parameters:
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supercell_size = dpd.entries[ tmp_ind].parameters['scaling_matrix']
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else:
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raise ValueError("No scaling_matrix available in {} defect entry! "
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"Cannot submit additional charged defects.".format( defname))
@@ -247,7 +248,7 @@ def run_defect_resubmissions( dpd, name="chg_defect_wf", consider_charges=True,
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defect_template = dpd.finished_charges[ defname][0].defect.copy()
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#TODO -> consider next sized supercell size..
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supercell_size = ?
251+
# supercell_size = ?
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252253
for charge in charge_list:
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defect = defect_template.copy()

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