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mkhortonshyuep
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Add additional name mappings for new LDA v64 potcars (#4424)
Signed-off-by: Matt Horton <mkhorton@users.noreply.github.com> Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
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src/pymatgen/cli/pmg_config.py

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@@ -123,12 +123,15 @@ def setup_potcars(potcar_dirs: list[str]):
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"potpaw_PBE_54": "POT_GGA_PAW_PBE_54",
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"potpaw_PBE.52": "POT_GGA_PAW_PBE_52",
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"potpaw_PBE.54": "POT_GGA_PAW_PBE_54",
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"potpaw_PBE_64": "POT_GGA_PAW_PBE_64",
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"potpaw_PBE.64": "POT_GGA_PAW_PBE_64",
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"potpaw_LDA": "POT_LDA_PAW",
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"potpaw_LDA.52": "POT_LDA_PAW_52",
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"potpaw_LDA.54": "POT_LDA_PAW_54",
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"potpaw_LDA_52": "POT_LDA_PAW_52",
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"potpaw_LDA_54": "POT_LDA_PAW_54",
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"potpaw_LDA_64": "POT_LDA_PAW_64",
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"potpaw_LDA.64": "POT_LDA_PAW_64",
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"potUSPP_LDA": "POT_LDA_US",
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"potpaw_GGA": "POT_GGA_PAW_PW91",
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"potUSPP_GGA": "POT_GGA_US_PW91",

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