Source code for ase2sprkkr.ase.register

registered = False




def register():
    global registered

    if registered:
        return

    # fallback to the old way
    else:
        from ase.calculators.calculator import register_calculator_class
        from ..sprkkr.calculator import SPRKKR  # NOQA: E402

        registered = True
        register_calculator_class("sprkkr", SPRKKR)
        from ase.utils.plugins import ExternalIOFormat

        globals()["SPRKKRFormat"] = ExternalIOFormat(
            desc="SPRKKR potential file",
            module="ase2sprkkr.ase.io",
            code="+F",  # read & write, file-based
            ext=["pot", "pot_new"],
        )



try:



    def ase_register(plugin=None):
        global registered
        if registered:
            return
        registered = True
        if plugin:
            rc = plugin.register_calculator
            rio = plugin.register_io_format
        else:
            from ase.plugins.register import register_io_format as rio, register_calculator as rc

        rc("ase2sprkkr.SPRKKR")
        rio("ase2sprkkr.ase.io", "SPRKKR potential file", "1F", name="sprkkr", ext="pot")


except ImportError:
    pass