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args: add shuffle_poscar to run jdata #806

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merged 3 commits into from
Jul 21, 2022
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args: add shuffle_poscar to run jdata #806

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786b8a7
args: add `shuffle_poscar` to run jdata
njzjz Jul 16, 2022
4089db5
Update arginfo.py
wanghan-iapcm Jul 20, 2022
084cd1d
add default to shuffle_poscar
njzjz Jul 20, 2022
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2 changes: 2 additions & 0 deletions dpgen/generator/arginfo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -126,6 +126,7 @@ def model_devi_lmp_args() -> List[Argument]:
doc_model_devi_clean_traj = 'If type of model_devi_clean_traj is bool type then it denote whether to clean traj folders in MD since they are too large. If it is Int type, then the most recent n iterations of traj folders will be retained, others will be removed.'
doc_model_devi_nopbc = 'Assume open boundary condition in MD simulations.'
doc_model_devi_activation_func = 'Set activation functions for models, length of the list should be the same as numb_models, and two elements in the list of string respectively assign activation functions to the embedding and fitting nets within each model. Backward compatibility: the orginal "list of String" format is still supported, where embedding and fitting nets of one model use the same activation function, and the length of the list should be the same as numb_models.'
doc_shuffle_poscar = 'Shuffle atoms of each frame before running simulations. The purpose is to sample the element occupation of alloys.'

return [
model_devi_jobs_args(),
Expand Down Expand Up @@ -159,6 +160,7 @@ def model_devi_lmp_args() -> List[Argument]:
doc=doc_model_devi_nopbc),
Argument("model_devi_activation_func", list, optional=True,
doc=doc_model_devi_activation_func),
Argument("shuffle_poscar", bool, optional=True, default=False, doc=doc_shuffle_poscar),
]


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2 changes: 1 addition & 1 deletion dpgen/generator/run.py
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Expand Up @@ -802,7 +802,7 @@ def make_model_devi (iter_index,
sys_configs.append(temp_sys_list)
else:
sys_configs = jdata['sys_configs']
shuffle_poscar = jdata['shuffle_poscar']
shuffle_poscar = jdata.get('shuffle_poscar', False)

if model_devi_engine != 'calypso':
cur_job = model_devi_jobs[iter_index]
Expand Down