pymatgen.cli.pmg_potcar — pymatgen 2020.7.3 documentation

# Source code for pymatgen.cli.pmg_potcar

    #!/usr/bin/env python
    # coding: utf-8

    """
    Implementation for `pmg potcar` CLI.
    """

    import os

    from pymatgen.io.vasp import Potcar

    def proc_dir(dirname, procfilefunction):
        """
        Process a directory.

        Args:
            dirname (str): Directory name.
            procfilefunction (callable): Callable to execute on directory.
        """
        for f in os.listdir(dirname):
            if os.path.isdir(os.path.join(dirname, f)):
                proc_dir(os.path.join(dirname, f), procfilefunction)
            else:
                procfilefunction(dirname, f)

    def gen_potcar(dirname, filename):
        """
        Generate POTCAR from POTCAR.spec in directories.

        Args:
            dirname (str): Directory name.
            filename (str): Filename in directory.
        """
        if filename == "POTCAR.spec":
            fullpath = os.path.join(dirname, filename)
            f = open(fullpath, "r")
            elements = f.readlines()
            f.close()
            symbols = [el.strip() for el in elements if el.strip() != ""]
            potcar = Potcar(symbols)
            potcar.write_file(os.path.join(dirname, "POTCAR"))

    def generate_potcar(args):
        """
        Generate POTCAR.

        Args:
            args (dict): Args from argparse.
        """
        if args.recursive:
            proc_dir(args.recursive, gen_potcar)
        elif args.symbols:
            try:
                p = Potcar(args.symbols, functional=args.functional)
                p.write_file("POTCAR")
            except Exception as ex:
                print("An error has occurred: {}".format(str(ex)))

        else:
            print("No valid options selected.")

    if __name__ == "__main__":
        proc_dir(os.getcwd(), gen_potcar)