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Devel #17

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Oct 16, 2021
Merged

Devel #17

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f0d0701
autotest: fix early return and result checking (#574)
shazj99 Oct 15, 2021
bb1277d
autotest: run relaxation tasks in parallel (#573)
shazj99 Oct 15, 2021
0cb32d6
autotest: rename task directory to avoid false result in a rerun (#572)
shazj99 Oct 15, 2021
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103 changes: 66 additions & 37 deletions dpgen/auto_test/common_equi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@
import os
import warnings
from monty.serialization import dumpfn
from multiprocessing import Pool

import dpgen.auto_test.lib.crys as crys
import dpgen.auto_test.lib.util as util
Expand All @@ -12,6 +13,8 @@
from distutils.version import LooseVersion
from dpgen.dispatcher.Dispatcher import make_submission
from dpgen.remote.decide_machine import convert_mdata
from dpgen.auto_test.lib.utils import create_path

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


Expand Down Expand Up @@ -77,10 +80,7 @@ def make_equi(confs,
if not os.path.exists(poscar):
raise FileNotFoundError('no configuration for autotest')
relax_dirs = os.path.abspath(os.path.join(ii, 'relaxation', 'relax_task')) # to be consistent with property in make dispatcher
if os.path.exists(relax_dirs):
dlog.warning('%s already exists' % relax_dirs)
else:
os.makedirs(relax_dirs)
create_path(relax_dirs)
task_dirs.append(relax_dirs)
os.chdir(relax_dirs)
# copy POSCARs to mp-xxx/relaxation/relax_task
Expand Down Expand Up @@ -111,6 +111,47 @@ def make_equi(confs,
inter.make_input_file(ii, 'relaxation', relax_param)


def worker(work_path,
run_task,
forward_common_files,
forward_files,
backward_files,
mdata,
inter_type):
machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
disp = make_dispatcher(machine, resources, work_path, [run_task], group_size)
print("%s --> Runing... " % (work_path))

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp.run_jobs(resources,
command,
work_path,
[run_task],
group_size,
forward_common_files,
forward_files,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resource=resources,
commands=[command],
work_path=work_path,
run_tasks=run_task,
group_size=group_size,
forward_common_files=forward_common_files,
forward_files=forward_files,
backward_files=backward_files,
outlog='outlog',
errlog='errlog'
)
submission.run_submission()

def run_equi(confs,
inter_param,
mdata):
Expand All @@ -120,6 +161,11 @@ def run_equi(confs,
for conf in confs:
conf_dirs.extend(glob.glob(conf))
conf_dirs.sort()

processes = len(conf_dirs)
pool = Pool(processes=processes)
print("Submit job via %d processes" % processes)

# generate a list of task names like mp-xxx/relaxation/relax_task
# ...
work_path_list = []
Expand Down Expand Up @@ -150,45 +196,28 @@ def run_equi(confs,
if len(run_tasks) == 0:
return
else:
# if LooseVersion()
run_tasks = [os.path.basename(ii) for ii in all_task]
machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
print('%d tasks will be submited '%len(run_tasks))
multiple_ret = []
for ii in range(len(work_path_list)):
work_path = work_path_list[ii]
disp = make_dispatcher(machine, resources, work_path, [run_tasks[ii]], group_size)
print("%s --> Runing... "%(work_path))

api_version = mdata.get('api_version', '0.9')
if LooseVersion(api_version) < LooseVersion('1.0'):
warnings.warn(f"the dpdispatcher will be updated to new version."
f"And the interface may be changed. Please check the documents for more details")
disp.run_jobs(resources,
command,
work_path,
[run_tasks[ii]],
group_size,
forward_common_files,
forward_files,
backward_files,
outlog='outlog',
errlog='errlog')
elif LooseVersion(api_version) >= LooseVersion('1.0'):
submission = make_submission(
mdata_machine=machine,
mdata_resource=resources,
commands=[command],
work_path=work_path,
run_tasks=run_tasks,
group_size=group_size,
forward_common_files=forward_common_files,
forward_files=forward_files,
backward_files=backward_files,
outlog = 'outlog',
errlog = 'errlog'
)
submission.run_submission()

ret = pool.apply_async(worker, (work_path,
run_tasks[ii],
forward_common_files,
forward_files,
backward_files,
mdata,
inter_type,
))
multiple_ret.append(ret)
pool.close()
pool.join()
for ii in range(len(multiple_ret)):
if not multiple_ret[ii].successful():
raise RuntimeError("Task %d is not successful! work_path: %s " % (ii, work_path_list[ii]))
print('finished')

def post_equi(confs, inter_param):
# find all POSCARs and their name like mp-xxx
Expand Down
29 changes: 9 additions & 20 deletions dpgen/auto_test/common_prop.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,7 @@
from dpgen.dispatcher.Dispatcher import make_dispatcher
from dpgen.dispatcher.Dispatcher import make_submission
from dpgen.remote.decide_machine import convert_mdata
from dpgen.auto_test.lib.utils import create_path
lammps_task_type = ['deepmd', 'meam', 'eam_fs', 'eam_alloy']


Expand Down Expand Up @@ -73,10 +74,7 @@ def make_property(confs,
path_to_equi = os.path.join(ii, 'relaxation', 'relax_task')
path_to_work = os.path.join(ii, property_type + '_' + suffix)

if os.path.exists(path_to_work):
dlog.warning('%s already exists' % path_to_work)
else:
os.makedirs(path_to_work)
create_path(path_to_work)

prop = make_property_instance(jj)
task_list = prop.make_confs(path_to_work, path_to_equi, do_refine)
Expand Down Expand Up @@ -112,6 +110,7 @@ def run_property(confs,
conf_dirs.sort()
task_list = []
work_path_list = []
multiple_ret = []
for ii in conf_dirs:
sepline(ch=ii, screen=True)
for jj in property_list:
Expand Down Expand Up @@ -159,7 +158,7 @@ def run_property(confs,
all_task = tmp_task_list
run_tasks = util.collect_task(all_task, inter_type)
if len(run_tasks) == 0:
return
continue
else:
ret = pool.apply_async(worker, (work_path,
all_task,
Expand All @@ -169,23 +168,13 @@ def run_property(confs,
mdata,
inter_type,
))
# run_tasks = [os.path.basename(ii) for ii in all_task]
# machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
# disp = make_dispatcher(machine, resources, work_path, run_tasks, group_size)
# disp.run_jobs(resources,
# command,
# work_path,
# run_tasks,
# group_size,
# forward_common_files,
# forward_files,
# backward_files,
# outlog='outlog',
# errlog='errlog')
multiple_ret.append(ret)
pool.close()
pool.join()
if ret.successful():
print('finished')
for ii in range(len(multiple_ret)):
if not multiple_ret[ii].successful():
raise RuntimeError("Job %d is not successful!" % ii)
print('%d jobs are finished' % len(multiple_ret))


def worker(work_path,
Expand Down