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model_devi_clean_traj support int type #583

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Merged
merged 3 commits into from
Nov 5, 2021
Merged

model_devi_clean_traj support int type #583

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a08af10
model_devi_clean_traj support buffer
KZHIWEI Nov 2, 2021
f036663
fix clean index
KZHIWEI Nov 2, 2021
6822bc8
update readme
KZHIWEI Nov 4, 2021
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17 changes: 13 additions & 4 deletions dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2840,15 +2840,24 @@ def post_fp (iter_index,
else :
raise RuntimeError ("unsupported fp style")
# clean traj
iter_name = make_iter_name(iter_index)
clean_traj = True
if 'model_devi_clean_traj' in jdata :
clean_traj = jdata['model_devi_clean_traj']
if clean_traj:
modd_path = os.path.join(iter_name, model_devi_name)
modd_path = None
if isinstance(clean_traj, bool):
iter_name = make_iter_name(iter_index)
if clean_traj:
modd_path = os.path.join(iter_name, model_devi_name)
elif isinstance(clean_traj, int):
clean_index = iter_index - clean_traj
if clean_index >= 0:
modd_path = os.path.join(make_iter_name(clean_index), model_devi_name)
if modd_path is not None:
md_trajs = glob.glob(os.path.join(modd_path, 'task*/traj'))
for ii in md_trajs :
for ii in md_trajs:
shutil.rmtree(ii)



def set_version(mdata):

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