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atomate/vasp/fireworks/absorption.py

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -160,7 +160,11 @@ def __init__(
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"LREAL": False,
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"GGA": "PE",
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"LCHARG": False,
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"LELF": False,
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"LAECHG": False,
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"LASPH": False,
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"LVHAR": False,
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"LVTOT": False,
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"METAGGA": "None",
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"LMIXTAU": False}
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@@ -213,17 +217,14 @@ def __init__(
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RunVaspCustodian(
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vasp_cmd=vasp_cmd,
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auto_npar=">>auto_npar<<",
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handler_group=handler_group,
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gzip_output=False,
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handler_group=handler_group
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)
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)
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t.append(PassCalcLocs(name=name))
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# Parse
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t.append(VaspToDb(db_file=db_file,
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additional_fields={
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"task_label": structure.composition.reduced_formula + " " + name + " " + mode}))
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# zip the output (don't rely on custodian to do it)
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t.append(GzipDir())
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super().__init__(t, parents=parents, name=fw_name, **kwargs)
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