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fix: use remote-safe Gromacs model path #1962

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fix: use remote-safe Gromacs model path #1962

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5 changes: 4 additions & 1 deletion dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1881,7 +1881,10 @@ def _make_model_devi_native_gromacs(iter_index, jdata, mdata, conf_systems):
# input.json for DP-Gromacs
with open(os.path.join(cc, "input.json")) as f:
input_json = json.load(f)
input_json["graph_file"] = models[0]
# Tasks run in a remote staging directory, so a local absolute
# training path would not resolve after DPDispatcher transfers
# the model into the model-deviation work directory.
input_json["graph_file"] = task_model_list[0]
input_json["lambda"] = ll
with open(os.path.join(task_path, "input.json"), "w") as _outfile:
json.dump(input_json, _outfile, indent=4)
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5 changes: 5 additions & 0 deletions tests/generator/test_gromacs_engine.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
import importlib
import json
import os
import shutil
import sys
Expand Down Expand Up @@ -94,6 +95,10 @@ def _check_dir(self, wdir, post=True):
)
)

with open(os.path.join(wdir, "input.json")) as f:
input_json = json.load(f)
self.assertEqual(input_json["graph_file"], "../graph.000.pb")

def _copy_outputs(self, path_1, path_2):
shutil.copy(
os.path.join(path_1, "deepmd_traj.gro"),
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