superlattice.py 文件源码

def run(self):
        import random
        import string

        # Create a dir contains suplat files
        working_path = os.getcwd()
        suplat_dir = os.path.join(working_path,
                                  'SUPLAT_{:}'.format(self.comment))
        if not os.path.exists(suplat_dir):
            os.makedirs(suplat_dir)
        else:
            shutil.rmtree(suplat_dir)
            os.makedirs(suplat_dir)

        for hnf in self.hnfs:
            rd_suffix = ''.join(random.choices(string.ascii_uppercase
                                               + string.digits, k=4))
            sl_origin = hnf.to_general_cell()
            sl = sl_origin.get_shaped_cell()

            out = GeneralIO(sl)

            ofname = "SUPLAT_{:}_{:}.{:}".format(self.v, rd_suffix, self.outmode)
            lastpath = os.path.join(suplat_dir, ofname)
            out.write_file(lastpath)