[Documentation] Add comprehensive argument documentation for pwmat FP style with correct parameter validation

dpgen/generator/arginfo.py

@@ -923,6 +923,74 @@ def fp_style_custom_args() -> list[Argument]:
     ]
 
 
+# pwmat
+def fp_style_pwmat_args() -> list[Argument]:
+    """Arguments for FP style pwmat.
+
+    Returns
+    -------
+    list[dargs.Argument]
+        list of pwmat fp style arguments
+    """
+    doc_fp_pp_path = "Directory of psuedo-potential file to be used for 02.fp exists."
+    doc_fp_pp_files = "Psuedo-potential file to be used for 02.fp. Note that the order of elements should correspond to the order in type_map."
+    doc_fp_incar = "Path to the pwmat input file template (etot.input). If provided, this file will be used directly instead of generating from fp_params or user_fp_params."
+    doc_user_fp_params = "Parameters for pwmat calculation. When user_fp_params is set, the settings in fp_params will be ignored. This allows direct specification of all pwmat input parameters."
+    doc_fp_params = (
+        "Parameters for pwmat calculation. It has lower priority than user_fp_params."
+    )
+    doc_node1 = "node1 in pwmat (number of MPI processes for the first direction)."
+    doc_node2 = "node2 in pwmat (number of MPI processes for the second direction)."
+    doc_in_atom = "Path to atom configuration file (in.atom) for pwmat."
+    doc_ecut = "Energy cutoff (ecut) in pwmat."
+    doc_e_error = "Energy convergence criterion (e_error) in pwmat."
+    doc_rho_error = "Density convergence criterion (rho_error) in pwmat."
+    doc_kspacing = "The spacing between kpoints. Helps to determine KPOINTS in pwmat."
+    doc_icmix = "Mixing method parameter (icmix) in pwmat for SCF iteration."
+    doc_smearing = "Smearing method for electronic states in pwmat."
+    doc_sigma = "Smearing width parameter (sigma) in pwmat."
+    doc_flag_symm = "Symmetry flag (flag_symm) in pwmat. Can be 0, 1, 2, or 3."
+    doc_user_pwmat_params = "Additional user-defined pwmat parameters that will override the generated input."
+
+    # Arguments for fp_params (used via make_pwmat_input_user_dict)
+    fp_params_args = [
+        Argument("node1", int, optional=False, doc=doc_node1),
+        Argument("node2", int, optional=False, doc=doc_node2),
+        Argument("in.atom", str, optional=False, doc=doc_in_atom),
+        Argument("ecut", float, optional=False, doc=doc_ecut),
+        Argument("e_error", float, optional=False, doc=doc_e_error),
+        Argument("rho_error", float, optional=False, doc=doc_rho_error),
+        Argument("kspacing", float, optional=False, doc=doc_kspacing),
+        Argument("icmix", float, optional=True, doc=doc_icmix),
+        Argument("smearing", int, optional=True, doc=doc_smearing),
+        Argument("sigma", float, optional=True, doc=doc_sigma),
+        Argument("flag_symm", [int, str], optional=True, doc=doc_flag_symm),
+        Argument("user_pwmat_params", dict, optional=True, doc=doc_user_pwmat_params),
+    ]
+
+    # Arguments for user_fp_params (used directly in make_pwmat_input)
+    # Note: icmix, smearing, sigma are not used in user_fp_params path (hardcoded as None)
+    # flag_symm is required because it's accessed directly without checking
+    user_fp_params_args = [
+        Argument("node1", int, optional=False, doc=doc_node1),
+        Argument("node2", int, optional=False, doc=doc_node2),
+        Argument("in.atom", str, optional=False, doc=doc_in_atom),
+        Argument("ecut", float, optional=False, doc=doc_ecut),
+        Argument("e_error", float, optional=False, doc=doc_e_error),
+        Argument("rho_error", float, optional=False, doc=doc_rho_error),
+        Argument("kspacing", float, optional=False, doc=doc_kspacing),
+        Argument("flag_symm", [int, str], optional=False, doc=doc_flag_symm),
+    ]
+
+    return [
+        Argument("fp_pp_path", str, optional=False, doc=doc_fp_pp_path),
+        Argument("fp_pp_files", list[str], optional=False, doc=doc_fp_pp_files),
+        Argument("fp_incar", str, optional=True, doc=doc_fp_incar),
+        Argument("fp_params", dict, fp_params_args, [], optional=True, doc=doc_fp_params),
+        Argument("user_fp_params", dict, user_fp_params_args, [], optional=True, doc=doc_user_fp_params),
+    ]
+
+
 def fp_style_variant_type_args() -> Variant:
     doc_fp_style = "Software for First Principles."
     doc_amber_diff = (
@@ -932,6 +1000,11 @@ def fp_style_variant_type_args() -> Variant:
         "The command argument in the machine file should be path to sander. "
         "One should also install dpamber and make it visible in the PATH."
     )
+    doc_pwmat = (
+        "PWmat is an ab initio calculation software for density functional theory. "
+        "It supports various calculation types including SCF calculations with k-point meshes. "
+        "The command argument in the machine file should be the path to PWmat executable."
+    )
     doc_custom = (
         "Custom FP code. You need to provide the input and output file format and name. "
         "The command argument in the machine file should be the script to run custom FP codes. "
@@ -949,7 +1022,7 @@ def fp_style_variant_type_args() -> Variant:
             Argument(
                 "amber/diff", dict, fp_style_amber_diff_args(), doc=doc_amber_diff
             ),
-            Argument("pwmat", dict, [], doc="TODO: add doc"),
+            Argument("pwmat", dict, fp_style_pwmat_args(), doc=doc_pwmat),
             Argument("pwscf", dict, fp_style_pwscf_args()),
             Argument("custom", dict, fp_style_custom_args(), doc=doc_custom),
         ],

tests/test_check_examples.py

@@ -163,6 +163,11 @@
         / "param_C4H16N4_deepmd-kit-2.0.1.json",
     ),
     (run_jdata, p_examples / "run" / "dprc" / "generator.json"),
+    # pwmat test file from examples
+    (
+        run_jdata,
+        p_examples / "run" / "deprecated" / "dp2.x-lammps-pwmat" / "param_CH4.json",
+    ),
     # machines
     (run_mdata, p_examples / "machine" / "DeePMD-kit-2.x" / "lebesgue_v2_machine.json"),
     (run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-local.json"),