diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 491647d98..4e03a471b 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -2002,7 +2002,9 @@ def run_md_model_devi(iter_index, jdata, mdata): 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 commands = [command] forward_files = [