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minor fixes for optional types and potcar spec handling in neb docs
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2 files changed

+5
-2
lines changed

2 files changed

+5
-2
lines changed

emmet-core/emmet/core/neb.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -118,8 +118,8 @@ def from_directory(
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vasprun_file=vasp_files["standard"]["vasprun_file"],
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outcar_file=vasp_files["standard"]["outcar_file"],
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contcar_file=vasp_files["standard"]["contcar_file"],
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volumetric_files=vasp_files["standard"]["volumetric_files"],
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oszicar_file=vasp_files["standard"]["oszicar_file"],
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volumetric_files=vasp_files["standard"].get("volumetric_files",[]),
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oszicar_file=vasp_files["standard"].get("oszicar_file",None),
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vasprun_kwargs={
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"parse_potcar_file": False,
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},

emmet-core/emmet/core/tasks.py

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -955,6 +955,9 @@ def _parse_orig_inputs(
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}
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suffix = suffix or ""
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for filename in dir_name.glob("*".join(f"{suffix}.".split("."))):
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if "POTCAR.spec" in str(filename):
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# Can't parse POTCAR.spec files
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continue
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for name, vasp_input in input_mapping.items():
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if f"{name}{suffix}" in str(filename):
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if name == "POTCAR":

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