diff --git a/dpgen/simplify/arginfo.py b/dpgen/simplify/arginfo.py index 2fb4547f7..516b27e60 100644 --- a/dpgen/simplify/arginfo.py +++ b/dpgen/simplify/arginfo.py @@ -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, @@ -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. " @@ -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,