[Documentation] Add comprehensive argument documentation for pwmat FP style with correct parameter validation #1793

Copilot · 2025-08-21T11:19:35Z

This PR adds complete argument documentation for the pwmat FP style variant in dpgen.generator.arginfo.fp_style_variant_type_args(), replacing the placeholder implementation with a comprehensive structure that accurately reflects the actual pwmat implementation behavior.

Key Changes

1. Comprehensive Parameter Documentation

Added detailed documentation for all pwmat parameters including:

Required parameters: fp_pp_path, fp_pp_files, core calculation parameters
Optional parameters: mixing methods, smearing parameters, symmetry settings
User-defined parameters: user_pwmat_params for custom input overrides

2. Correct Argument Structure Based on Code Analysis

The implementation now properly handles the two different code paths in the pwmat implementation:

fp_params path (via make_pwmat_input_user_dict()):

Includes icmix, smearing, sigma (processed by _make_smearing())
flag_symm is optional (processed by _make_flag_symm())
Includes user_pwmat_params for additional parameters

user_fp_params path (direct usage in make_pwmat_input()):

Excludes icmix, smearing, sigma (hardcoded as None in run.py:3057-3059)
flag_symm is required (accessed directly in run.py:3037)
Simpler structure for direct parameter specification

3. Enhanced Validation

Proper parameter validation for both input methods
Correct handling of optional vs required parameters based on actual usage
Support for all three input approaches: fp_incar, user_fp_params, and fp_params

Before/After

Before:

Argument("pwmat", dict, [], doc="TODO: add doc"),

After:

Argument("pwmat", dict, fp_style_pwmat_args(), doc=doc_pwmat),

The pwmat FP style now has accurate argument validation that matches the actual implementation, preventing configuration errors and providing clear documentation for users.

Fixes #774.

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Copilot · 2025-08-21T11:19:36Z

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Co-authored-by: njzjz <[email protected]>

njzjz

@copilot Please add tests/generator/param-pyridine-pwmat.json to dpgen/tests/test_check_examples.py to ensure the arguments you added are correct.

Co-authored-by: njzjz <[email protected]>

Copilot · 2025-08-21T11:50:57Z

@copilot Please add tests/generator/param-pyridine-pwmat.json to dpgen/tests/test_check_examples.py to ensure the arguments you added are correct.

Added tests/generator/param-pyridine-pwmat.json to the test suite in test_check_examples.py. The test passes successfully, validating that the pwmat argument definitions are correct and can handle real parameter files. Commit: ffa5f22

codecov · 2025-08-21T11:56:54Z

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 49.54%. Comparing base (d9e29f4) to head (c9ace72).

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #1793      +/-   ##
==========================================
+ Coverage   49.46%   49.54%   +0.07%     
==========================================
  Files          83       83              
  Lines       14801    14822      +21     
==========================================
+ Hits         7322     7343      +21     
  Misses       7479     7479

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njzjz · 2025-08-21T11:54:27Z

tests/test_check_examples.py

    ),
    (run_jdata, p_examples / "run" / "dprc" / "generator.json"),
+    # pwmat test file from tests/generator
+    (run_jdata, Path(__file__).parent / "generator" / "param-pyridine-pwmat.json"),


@copilot I see other lines use p_examples. Please match it.

Updated the pwmat test file reference to use p_examples path pattern consistently with other test files. Changed from Path(__file__).parent / "generator" / "param-pyridine-pwmat.json" to p_examples / "run" / "deprecated" / "dp2.x-lammps-pwmat" / "param_CH4.json". Test passes successfully. Commit: 9d03f93

Co-authored-by: njzjz <[email protected]>

njzjz · 2025-08-21T12:04:02Z

pre-commit.ci autofix

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njzjz · 2025-08-23T02:25:13Z

dpgen/generator/arginfo.py

+        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),


@copilot It seems it cannot be optional:

dpgen/dpgen/generator/run.py

Line 3037 in 2fdbdf2

flag_symm = fp_params["flag_symm"]

Fixed! Made flag_symm required for user_fp_params since it's accessed directly without checking at line 3037. The fp_params path still has it as optional since it goes through _make_flag_symm() which handles optional parameters. Commit: e4a3bbc

njzjz · 2025-08-23T02:28:28Z

dpgen/generator/arginfo.py

+        Argument("icmix", float, optional=True, doc=doc_icmix),
+        Argument("smearing", int, optional=True, doc=doc_smearing),
+        Argument("sigma", float, optional=True, doc=doc_sigma),


@copilot I don't think these are used.

You're correct! Removed icmix, smearing, and sigma from user_fp_params structure since they're hardcoded as None in the user_fp_params code path (lines 3057-3059). They remain in fp_params structure since they are used via _make_smearing(). Commit: e4a3bbc

njzjz · 2025-08-23T02:33:12Z

dpgen/generator/arginfo.py

+        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, args, [], optional=True, doc=doc_fp_params),
+        Argument("user_fp_params", dict, optional=True, doc=doc_user_fp_params),


@copilot It seems that user_pwmat_params is missing here

dpgen/dpgen/generator/lib/pwmat.py

Line 181 in 2fdbdf2

user_dict = fp_params["user_pwmat_params"]

Added user_pwmat_params to the fp_params structure. It's used in pwmat.py:181 with conditional checking. Commit: e4a3bbc

njzjz · 2025-08-23T02:34:34Z

dpgen/generator/arginfo.py

+        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, args, [], optional=True, doc=doc_fp_params),
+        Argument("user_fp_params", dict, optional=True, doc=doc_user_fp_params),


@copilot I am wondering if user_fp_params is just an alias of fp_params or not. args should also be defined for user_fp_params.

Added proper argument definitions for user_fp_params. It has the same core parameters as fp_params but excludes icmix/smearing/sigma (not used in that code path) and makes flag_symm required (accessed directly). The two paths have different behaviors which are now properly reflected in the argument structure. Commit: e4a3bbc

- Make flag_symm required for user_fp_params (accessed directly in run.py:3037) - Remove icmix, smearing, sigma from user_fp_params (not used in that code path) - Keep icmix, smearing, sigma in fp_params (used via make_pwmat_input_user_dict) - Add proper argument definitions for user_fp_params parameter structure - Add comments explaining the different behavior between fp_params and user_fp_params paths Co-authored-by: njzjz <[email protected]>

njzjz · 2025-08-23T03:07:08Z

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Add comprehensive pwmat argument documentation and structure

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Add pwmat parameter file to test_check_examples.py

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Use p_examples path for pwmat test file instead of direct path

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njzjz marked this pull request as draft August 23, 2025 05:31

[Documentation] Add comprehensive argument documentation for pwmat FP style with correct parameter validation #1793

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Key Changes

1. Comprehensive Parameter Documentation

2. Correct Argument Structure Based on Code Analysis

3. Enhanced Validation

Before/After

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