From 0f84e96d04ee84081bbbd42d720d93e8f7e48e89 Mon Sep 17 00:00:00 2001 From: Pan Xiang Date: Sat, 11 Feb 2023 00:43:40 +0800 Subject: [PATCH 1/4] Update run.py Signed-off-by: Pan Xiang --- dpgen/generator/run.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index aa3e9af54..711215d0a 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -921,12 +921,13 @@ def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version= return lmp_lines -def revise_lmp_input_dump(lmp_lines, trj_freq): +def revise_lmp_input_dump(lmp_lines, trj_freq, revise_lmp_input_dump): idx = find_only_one_key(lmp_lines, ["dump", "dpgen_dump"]) - lmp_lines[idx] = ( - "dump dpgen_dump all custom %d traj/*.lammpstrj id type x y z\n" - % trj_freq - ) + if revise_lmp_input_dump: + lmp_lines[idx] = "dump dpgen_dump all custom %d all.lammpstrj id type x y z\n" % trj_freq + else: + lmp_lines[idx] = "dump dpgen_dump all custom %d traj/*.lammpstrj id type x y z\n" % trj_freq + return lmp_lines @@ -1317,7 +1318,7 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems): deepmd_version=deepmd_version, ) - lmp_lines = revise_lmp_input_dump(lmp_lines, trj_freq) + lmp_lines = revise_lmp_input_dump(lmp_lines, trj_freq, model_devi_merge_traj) lmp_lines = revise_by_keys( lmp_lines, total_rev_keys[:total_num_lmp], From 4d0ea813f31ef29b20cb02ee3e4d2d6aaf797a2f Mon Sep 17 00:00:00 2001 From: Pan Xiang Date: Sat, 11 Feb 2023 00:54:41 +0800 Subject: [PATCH 2/4] Updated the `revise_lmp_input_dump` function. Added the `model_devi_merge_traj` parameter to allow the merging of trajectories into one file using the lmp_input template. Signed-off-by: Pan Xiang --- dpgen/generator/run.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 711215d0a..04419427c 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -921,9 +921,9 @@ def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version= return lmp_lines -def revise_lmp_input_dump(lmp_lines, trj_freq, revise_lmp_input_dump): +def revise_lmp_input_dump(lmp_lines, trj_freq, model_devi_merge_traj): idx = find_only_one_key(lmp_lines, ["dump", "dpgen_dump"]) - if revise_lmp_input_dump: + if model_devi_merge_traj: lmp_lines[idx] = "dump dpgen_dump all custom %d all.lammpstrj id type x y z\n" % trj_freq else: lmp_lines[idx] = "dump dpgen_dump all custom %d traj/*.lammpstrj id type x y z\n" % trj_freq From d5d98e5df05ad2328527d0ac05da542aaf4a380f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 10 Feb 2023 16:57:11 +0000 Subject: [PATCH 3/4] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpgen/generator/run.py | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 04419427c..8592ad253 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -924,9 +924,15 @@ def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version= def revise_lmp_input_dump(lmp_lines, trj_freq, model_devi_merge_traj): idx = find_only_one_key(lmp_lines, ["dump", "dpgen_dump"]) if model_devi_merge_traj: - lmp_lines[idx] = "dump dpgen_dump all custom %d all.lammpstrj id type x y z\n" % trj_freq + lmp_lines[idx] = ( + "dump dpgen_dump all custom %d all.lammpstrj id type x y z\n" + % trj_freq + ) else: - lmp_lines[idx] = "dump dpgen_dump all custom %d traj/*.lammpstrj id type x y z\n" % trj_freq + lmp_lines[idx] = ( + "dump dpgen_dump all custom %d traj/*.lammpstrj id type x y z\n" + % trj_freq + ) return lmp_lines @@ -1318,7 +1324,9 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems): deepmd_version=deepmd_version, ) - lmp_lines = revise_lmp_input_dump(lmp_lines, trj_freq, model_devi_merge_traj) + lmp_lines = revise_lmp_input_dump( + lmp_lines, trj_freq, model_devi_merge_traj + ) lmp_lines = revise_by_keys( lmp_lines, total_rev_keys[:total_num_lmp], From 186d111e5234de8567d2c5a46c670cecba21f2b3 Mon Sep 17 00:00:00 2001 From: Pan Xiang Date: Sat, 11 Feb 2023 15:42:39 +0800 Subject: [PATCH 4/4] Update run.py Signed-off-by: Pan Xiang --- dpgen/generator/run.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 8592ad253..9b2f7ad11 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -921,7 +921,7 @@ def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version= return lmp_lines -def revise_lmp_input_dump(lmp_lines, trj_freq, model_devi_merge_traj): +def revise_lmp_input_dump(lmp_lines, trj_freq, model_devi_merge_traj=False): idx = find_only_one_key(lmp_lines, ["dump", "dpgen_dump"]) if model_devi_merge_traj: lmp_lines[idx] = (