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dpgen simplify: add document for fp style pwscf #1413

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merged 1 commit into from
Nov 28, 2023
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dpgen simplify: add document for fp style pwscf #1413

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4 changes: 3 additions & 1 deletion dpgen/simplify/arginfo.py
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,7 @@
fp_style_cp2k_args,
fp_style_custom_args,
fp_style_gaussian_args,
fp_style_pwscf_args,
fp_style_siesta_args,
fp_style_vasp_args,
training_args,
Expand Down Expand Up @@ -112,6 +113,7 @@ def fp_style_variant_type_args() -> Variant:
doc_fp_style = "Software for First Principles, if `labeled` is false."
doc_fp_style_none = "No fp."
doc_fp_style_vasp = "VASP."
doc_fp_style_pwscf = "pwscf (Quantum Espresso)."
doc_fp_style_gaussian = "Gaussian. The command should be set as `g16 < input`."
doc_custom = (
"Custom FP code. You need to provide the input and output file format and name. "
Expand All @@ -136,7 +138,7 @@ def fp_style_variant_type_args() -> Variant:
# "amber/diff", dict, fp_style_amber_diff_args(), doc=doc_amber_diff
# ),
Argument("pwmat", dict, [], doc="TODO: add doc"),
Argument("pwscf", dict, [], doc="TODO: add doc"),
Argument("pwscf", dict, fp_style_pwscf_args(), doc=doc_fp_style_pwscf),
Argument("custom", dict, fp_style_custom_args(), doc=doc_custom),
],
optional=True,
Expand Down