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Fix bugs related to lammps PIMD #266

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Merged
wanghan-iapcm merged 15 commits into from
Oct 15, 2024
Merged

Fix bugs related to lammps PIMD #266

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d2054b6
Support PIMD for LAMMPS
zjgemi Sep 30, 2024
db0e577
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 30, 2024
02b6f97
Update dpgen2/exploration/task/lmp_template_task_group.py
wanghan-iapcm Oct 2, 2024
750918c
Update lmp_template_task_group.py
wanghan-iapcm Oct 2, 2024
679035f
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 2, 2024
1ba5fff
add UT for LmpTemplateTaskGroup with pimd_bead
zjgemi Oct 3, 2024
13ab3aa
Merge branch 'lmp-pimd' of github.com:zjgemi/dpgen2 into lmp-pimd
zjgemi Oct 3, 2024
697cb4f
fix merge PIMD files out of workdir
zjgemi Oct 8, 2024
981d9af
fix list of None for optional_outputs
zjgemi Oct 8, 2024
4d9273f
Merge branch 'master' into lmp-pimd
zjgemi Oct 10, 2024
5f263d3
Fix None when handling electronic temperature
zjgemi Oct 13, 2024
7c36020
add split_last_iter_valid_ratio
zjgemi Oct 14, 2024
e3d03ce
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 14, 2024
ac0b179
Revert "[pre-commit.ci] auto fixes from pre-commit.com hooks"
zjgemi Oct 14, 2024
041f9e1
Revert "add split_last_iter_valid_ratio"
zjgemi Oct 14, 2024
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7 changes: 3 additions & 4 deletions dpgen2/exploration/task/lmp_template_task_group.py
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Original file line number Diff line number Diff line change
Expand Up @@ -182,10 +182,9 @@ def revise_lmp_input_dump(lmp_lines, trj_freq, pimd_bead=None):
lmp_traj_file_name = (
lmp_pimd_traj_name % pimd_bead if pimd_bead is not None else lmp_traj_name
)
lmp_lines[idx] = (
f"dump dpgen_dump all custom %d {lmp_traj_file_name} id type x y z"
% trj_freq
)
lmp_lines[
idx
] = f"dump dpgen_dump all custom {trj_freq} {lmp_traj_file_name} id type x y z"
return lmp_lines


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