fix KeyError in init_reaction (#1352)

Fix #1351. The old code seems to be wrong. Since the old dispatcher has been entirely removed, the code can be more simple. Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Oct 11, 2023 · 329104d · 329104d
1 parent d1475f2
commit 329104d
Showing 1 changed file with 3 additions and 7 deletions.
diff --git a/dpgen/data/reaction.py b/dpgen/data/reaction.py
@@ -116,13 +116,9 @@ 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"]
- )
+ # only compatible with new dpdispatcher
+ build_ntasks = mdata["build_resources"]["cpu_per_node"]
+ fp_ntasks = mdata["fp_resources"]["cpu_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"]),