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lines changed Original file line number Diff line number Diff line change @@ -2774,7 +2774,7 @@ def _gen_potcar_summary_stats(
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}
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)
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- if summary_stats_filename :
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+ if summary_stats_filename is not None :
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dumpfn (new_summary_stats , summary_stats_filename )
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return new_summary_stats
@@ -2903,16 +2903,16 @@ def set_symbols(
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functional (str): The functional to use. If None, the setting
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PMG_DEFAULT_FUNCTIONAL in .pmgrc.yaml is used, or if this is
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not set, it will default to PBE.
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- sym_potcar_map (dict): A map of symbol: raw POTCAR string. If
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+ sym_potcar_map (dict): A map of symbol to raw POTCAR string. If
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sym_potcar_map is specified, POTCARs will be generated from
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the given map data rather than the config file location.
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"""
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del self [:]
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- if sym_potcar_map :
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- self .extend (PotcarSingle (sym_potcar_map [el ]) for el in symbols )
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- else :
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+ if sym_potcar_map is None :
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self .extend (PotcarSingle .from_symbol_and_functional (el , functional ) for el in symbols )
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+ else :
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+ self .extend (PotcarSingle (sym_potcar_map [el ]) for el in symbols )
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class UnknownPotcarWarning (UserWarning ):
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