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docs: move ratio_failed out of fp variant #1243

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Merged
merged 2 commits into from
Jun 13, 2023
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docs: move ratio_failed out of fp variant #1243

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d37ffad
docs: move ratio_failed out of fp variant
njzjz Jun 11, 2023
fd79103
sync to simplify
njzjz Jun 11, 2023
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8 changes: 2 additions & 6 deletions dpgen/generator/arginfo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -550,7 +550,6 @@ def fp_style_vasp_args() -> List[Argument]:
doc_cvasp = (
"If cvasp is true, DP-GEN will use Custodian to help control VASP calculation."
)
doc_ratio_failed = "Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised."
doc_fp_skip_bad_box = (
"Skip the configurations that are obviously unreasonable before 02.fp"
)
Expand All @@ -561,7 +560,6 @@ def fp_style_vasp_args() -> List[Argument]:
Argument("fp_incar", str, optional=False, doc=doc_fp_incar),
Argument("fp_aniso_kspacing", list, optional=True, doc=doc_fp_aniso_kspacing),
Argument("cvasp", bool, optional=True, doc=doc_cvasp),
Argument("ratio_failed", float, optional=True, doc=doc_ratio_failed),
Argument("fp_skip_bad_box", str, optional=True, doc=doc_fp_skip_bad_box),
]

Expand Down Expand Up @@ -662,7 +660,6 @@ def fp_style_gaussian_args() -> List[Argument]:
"kept. In this case, other atoms out of the soft cutoff radius will be removed."
)
doc_fp_params_gaussian = "Parameters for Gaussian calculation."
doc_ratio_failed = "Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised."

return [
Argument(
Expand All @@ -678,7 +675,6 @@ def fp_style_gaussian_args() -> List[Argument]:
Argument(
"fp_params", dict, args, [], optional=False, doc=doc_fp_params_gaussian
),
Argument("ratio_failed", float, optional=True, doc=doc_ratio_failed),
]


Expand Down Expand Up @@ -735,7 +731,6 @@ def fp_style_cp2k_args() -> List[Argument]:
" &END PRINT\n"
"\n"
)
doc_ratio_failed = "Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised."

return [
Argument(
Expand All @@ -748,7 +743,6 @@ def fp_style_cp2k_args() -> List[Argument]:
Argument(
"external_input_path", str, optional=True, doc=doc_external_input_path
),
Argument("ratio_failed", float, optional=True, doc=doc_ratio_failed),
]


Expand Down Expand Up @@ -827,6 +821,7 @@ def fp_args() -> List[Argument]:
doc_detailed_report_make_fp = (
"If set to true, detailed report will be generated for each iteration."
)
doc_ratio_failed = "Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised."

return [
Argument("fp_task_max", int, optional=False, doc=doc_fp_task_max),
Expand All @@ -848,6 +843,7 @@ def fp_args() -> List[Argument]:
default=True,
doc=doc_detailed_report_make_fp,
),
Argument("ratio_failed", float, optional=True, doc=doc_ratio_failed),
]


Expand Down
2 changes: 2 additions & 0 deletions dpgen/simplify/arginfo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -108,6 +108,7 @@ def fp_args() -> List[Argument]:
)
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_ratio_failed = "Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised."

return [
Argument("fp_task_max", int, optional=True, doc=doc_fp_task_max),
Expand All @@ -121,6 +122,7 @@ def fp_args() -> List[Argument]:
optional=True,
doc=doc_fp_accurate_soft_threshold,
),
Argument("ratio_failed", float, optional=True, doc=doc_ratio_failed),
]


Expand Down