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init_reaction: fix compatibility with new dpdispatcher #755

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Jun 14, 2022
Merged

init_reaction: fix compatibility with new dpdispatcher #755

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7 changes: 5 additions & 2 deletions dpgen/data/reaction.py
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Original file line number Diff line number Diff line change
Expand Up @@ -107,15 +107,18 @@ def link_trj(jdata):

def run_build_dataset(jdata, mdata, log_file="build_log"):
work_path = build_path
# compatible with new dpdispatcher and old dpgen.dispatcher
build_ntasks = mdata["build_resources"].get("cpu_per_node", mdata["build_resources"]["task_per_node"])
fp_ntasks = mdata["fp_resources"].get("cpu_per_node", mdata["fp_resources"]["task_per_node"])
build_command = "{cmd} -n {dataset_name} -a {type_map} -d {lammpstrj} -c {cutoff} -s {dataset_size} -k \"{qmkeywords}\" --nprocjob {nprocjob} --nproc {nproc}".format(
cmd=mdata["build_command"],
type_map=" ".join(jdata["type_map"]),
lammpstrj=trj_path,
cutoff=jdata["cutoff"],
dataset_size=jdata["dataset_size"],
qmkeywords=jdata["qmkeywords"],
nprocjob=mdata["fp_resources"]["task_per_node"],
nproc=mdata["build_resources"]["task_per_node"],
nprocjob=fp_ntasks,
nproc=build_ntasks,
dataset_name=dataset_name
)
run_tasks = glob.glob(os.path.join(work_path, 'task.*'))
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