Source code for dpgen.auto_test.refine

import glob
import os
import re

import dpgen.auto_test.lib.abacus as abacus




def make_refine(init_from_suffix, output_suffix, path_to_work):
    cwd = os.getcwd()
    init_from = re.sub(
        output_suffix[::-1], init_from_suffix[::-1], path_to_work[::-1], count=1
    )[::-1]
    if not os.path.exists(init_from):
        raise FileNotFoundError("the initial directory does not exist for refine")

    output = path_to_work
    init_from_task_tot = glob.glob(os.path.join(init_from, "task.[0-9]*[0-9]"))

    task_num = len(init_from_task_tot)

    task_list = []
    for ii in range(task_num):
        output_task = os.path.join(output, "task.%06d" % ii)
        os.makedirs(output_task, exist_ok=True)
        os.chdir(output_task)
        for jj in [
            "INCAR",
            "POTCAR",
            "POSCAR.orig",
            "POSCAR",
            "conf.lmp",
            "in.lammps",
            "STRU",
        ]:
            if os.path.exists(jj):
                os.remove(jj)
        task_list.append(output_task)
        init_from_task = os.path.join(init_from, "task.%06d" % ii)
        if not os.path.exists(init_from_task):
            raise FileNotFoundError(
                "the initial task directory does not exist for refine"
            )

        if os.path.isfile(os.path.join(init_from_task, "INPUT")) and os.path.isfile(
            os.path.join(init_from_task, "STRU")
        ):
            # if there has INPUT and STRU files in this path, we believe this is a ABACUS job
            CONTCAR = abacus.final_stru(init_from_task)
            POSCAR = "STRU"
        else:
            CONTCAR = "CONTCAR"
            POSCAR = "POSCAR"
        contcar = os.path.join(init_from_task, CONTCAR)
        init_poscar = os.path.join(init_from_task, POSCAR)
        if os.path.exists(contcar):
            os.symlink(os.path.relpath(contcar), POSCAR)
        elif os.path.exists(init_poscar):
            os.symlink(os.path.relpath(init_poscar), POSCAR)
        else:
            raise FileNotFoundError(
                f"no {CONTCAR} or {POSCAR} in the init_from directory"
            )
    os.chdir(cwd)

    return task_list