#!/usr/bin/env python3
import logging
from monty.serialization import loadfn
from dpgen import dlog
from dpgen.auto_test.common_equi import make_equi, run_equi, post_equi
from dpgen.auto_test.common_prop import make_property, run_property, post_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!")