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Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. #1513

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merged 7 commits into from
Apr 12, 2024
Merged

Modify the post_fp_cp2k function to generate multisystem data. Allows to run different system at one single iteration model_devi step. #1513

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169183e
Modify the post_fp_cp2k function to generate multisystem data. Allows…
dulinhan Apr 10, 2024
0642df6
Update run.py
dulinhan Apr 10, 2024
c43858c
Modify post_fp_cp2k function & test pass
dulinhan Apr 10, 2024
27188f3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Apr 10, 2024
d7fd8ed
add dependency on cp2kdata
Yi-FanLi Apr 10, 2024
0fc2c5d
Merge pull request #1 from Yi-FanLi/cp2kdata
dulinhan Apr 10, 2024
fd6950d
fix unittest
dulinhan Apr 10, 2024
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11 changes: 6 additions & 5 deletions dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4437,14 +4437,15 @@ def post_fp_cp2k(iter_index, jdata, rfailed=None):
sys_output = glob.glob(os.path.join(work_path, "task.%s.*/output" % ss))
sys_output.sort()
tcount += len(sys_output)
all_sys = None
all_sys = dpdata.MultiSystems(type_map=jdata["type_map"])
for oo in sys_output:
_sys = dpdata.LabeledSystem(oo, fmt="cp2k/output")
# _sys.check_type_map(type_map = jdata['type_map'])
if all_sys is None:
all_sys = _sys
else:
all_sys.append(_sys)
# if all_sys is None:
# all_sys = _sys
# else:
# all_sys.append(_sys)
all_sys.append(_sys)

icount += len(all_sys)
if (all_sys is not None) and (len(all_sys) > 0):
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