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Fix TaskDoc.task_type #1128

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merged 1 commit into from
Oct 10, 2024
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Fix TaskDoc.task_type #1128

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6 changes: 5 additions & 1 deletion emmet-core/emmet/core/vasp/calc_types/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -78,7 +78,11 @@ def task_type(
except Exception as e:
raise Exception("Couldn't identify total number of kpt labels") from e

if num_kpt_labels > 0:
if num_kpt_labels > 0 or kpts.get("nkpoints", 0) > 0:
# calcs_reversed kpoints are read from vasprun.xml, which
# removes k-points labels --> check that nkpoints > 0
# orig_inputs are read from KPOINTS and retain
# user-input labels --> check num_kpt_labels > 0
calc_type.append("NSCF Line")
else:
calc_type.append("NSCF Uniform")
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