Source code for dpgen.auto_test.run

#!/usr/bin/env python3

import logging

from monty.serialization import loadfn

from dpgen import dlog
from dpgen.auto_test.common_equi import make_equi, post_equi, run_equi
from dpgen.auto_test.common_prop import make_property, post_property, run_property

# lammps_task_type = ['deepmd', 'meam', 'eam_fs', 'eam_alloy']




def run_task(step, param_file, machine_file=None):
    jdata = loadfn(param_file)
    confs = jdata["structures"]
    inter_parameter = jdata["interaction"]

    if machine_file:
        mdata = loadfn(machine_file)

    if step == "make" and "relaxation" in jdata:
        relax_param = jdata["relaxation"]
        make_equi(confs, inter_parameter, relax_param)

    elif step == "make" and "properties" in jdata:
        property_list = jdata["properties"]
        make_property(confs, inter_parameter, property_list)

    elif step == "run" and "relaxation" in jdata:
        if machine_file is None:
            print("Please supply the machine.json, exit now!")
            return
        run_equi(confs, inter_parameter, mdata)

    elif step == "run" and "properties" in jdata:
        if machine_file is None:
            print("Please supply the machine.json, exit now!")
            return
        property_list = jdata["properties"]
        run_property(confs, inter_parameter, property_list, mdata)

    elif step == "post" and "relaxation" in jdata:
        post_equi(confs, inter_parameter)

    elif step == "post" and "properties" in jdata:
        property_list = jdata["properties"]
        post_property(confs, inter_parameter, property_list)

    else:
        raise RuntimeError("unknown tasks")





def gen_test(args):
    dlog.info("start auto-testing")
    if args.debug:
        dlog.setLevel(logging.DEBUG)
    run_task(args.TASK, args.PARAM, args.MACHINE)
    dlog.info("finished!")