runatilib.py 文件源码

def supcell(file, scale, outmode):
    from ababe.io.io import GeneralIO
    import os
    import numpy as np

    basefname = os.path.basename(file)

    gcell = GeneralIO.from_file(file)

    scale_matrix = np.diag(np.array(scale))
    sc = gcell.supercell(scale_matrix)

    out = GeneralIO(sc)

    print("PROCESSING: {:}".format(file))
    if outmode == 'stdio':
        out.write_file(fname=None, fmt='vasp')
    else:
        ofname = "{:}_SUPC.{:}".format(basefname.split('.')[0], outmode)
        out.write_file(ofname)