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fix: hard-coded model name in gromacs model devi calculation #1544

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merged 2 commits into from
May 9, 2024
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fix: hard-coded model name in gromacs model devi calculation #1544

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fix: hard-coded model name in gromacs model devi calculation
May 9, 2024
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 9, 2024
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4 changes: 3 additions & 1 deletion dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2002,7 +2002,9 @@
command += f'&& echo -e "{grp_name}\\n{grp_name}\\n" | {model_devi_exec} trjconv -s {ref_filename} -f {deffnm}.trr -o {traj_filename} -pbc mol -ur compact -center'
command += "&& if [ ! -d traj ]; then \n mkdir traj; fi\n"
command += f"python -c \"import dpdata;system = dpdata.System('{traj_filename}', fmt='gromacs/gro'); [system.to_gromacs_gro('traj/%d.gromacstrj' % (i * {trj_freq}), frame_idx=i) for i in range(system.get_nframes())]; system.to_deepmd_npy('traj_deepmd')\""
command += f"&& dp model-devi -m ../graph.000.pb ../graph.001.pb ../graph.002.pb ../graph.003.pb -s traj_deepmd -o model_devi.out -f {trj_freq}"
_rel_model_names = " ".join([str(os.path.join("..", ii)) for ii in model_names])
command += f"&& dp model-devi -m {_rel_model_names} -s traj_deepmd -o model_devi.out -f {trj_freq}"
del _rel_model_names

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commands = [command]

forward_files = [
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