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fix fp style variants #788

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Jul 9, 2022
Merged

fix fp style variants #788

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9 changes: 2 additions & 7 deletions dpgen/generator/arginfo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -258,7 +258,7 @@ def fp_style_cp2k_args() -> List[Argument]:


def fp_style_variant_type_args() -> Variant:
doc_fp_style = 'The style of fp.'
doc_fp_style = 'Software for First Principles.'

return Variant("fp_style", [Argument("vasp", dict, fp_style_vasp_args()),
Argument("gaussian", dict,
Expand All @@ -271,18 +271,13 @@ def fp_style_variant_type_args() -> Variant:


def fp_args() -> List[Argument]:
doc_fp_style = 'Software for First Principles. Options include “vasp”, “pwscf”, “siesta” and “gaussian” up to now.'
doc_fp_task_max = 'Maximum of structures to be calculated in 02.fp of each iteration.'
doc_fp_task_min = 'Minimum of structures to be calculated in 02.fp of each iteration.'
doc_fp_accurate_threshold = 'If the accurate ratio is larger than this number, no fp calculation will be performed, i.e. fp_task_max = 0.'
doc_fp_accurate_soft_threshold = 'If the accurate ratio is between this number and fp_accurate_threshold, the fp_task_max linearly decays to zero.'
doc_fp_cluster_vacuum = 'If the vacuum size is smaller than this value, this cluster will not be choosen for labeling.'

return [
Argument('fp_style', dict, [],
[fp_style_variant_type_args()],
optional=False,
doc=doc_fp_style),
Argument("fp_task_max", int, optional=False, doc=doc_fp_task_max),
Argument("fp_task_min", int, optional=False, doc=doc_fp_task_min),
Argument("fp_accurate_threshold", float,
Expand All @@ -306,5 +301,5 @@ def run_jdata_arginfo() -> Argument:
return Argument("run_jdata",
dict,
sub_fields=basic_args() + data_args() + training_args() + fp_args(),
sub_variants=model_devi_args(),
sub_variants=model_devi_args() + [fp_style_variant_type_args()],
doc=doc_run_jdata)