#!/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']
[docs]
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")
[docs]
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!")