Refactor: Improve stability of KSDFT-generated ML descriptors

[sunliang98]

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Linked Issue

Fix #...

Unit Tests and/or Case Tests for my changes

• A unit test is added for each new feature or bug fix.

What's changed?

This PR introduces two main improvements:

• Add check for of_ml_gene_data
  A validation step has been added to ensure that of_ml_gene_data is only used with single-core PW basis set KSDFT calculations. If the current calculation does not meet this requirement, an error will be raised with an appropriate message, preventing invalid or unsupported usage.

• Add integrated example 01_PW/103_PW_Gene_Descriptors

Any changes of core modules? (ignore if not applicable)

• Example: I have added a new virtual function in the esolver base class in order to ...

[Copilot]

Pull request overview

This PR tightens correctness/stability around KSDFT-generated ML descriptor output by (1) enforcing valid runtime conditions for of_ml_gene_data and (2) extending the integration test harness to record/compare summary statistics of generated .npy descriptors, along with a new PW test case exercising that path.

Changes:

• Add an input validation check that rejects of_ml_gene_data unless running KSDFT + PW on a single MPI rank (NPROC=1).
• Extend integration tooling to compute and compare mean absolute values of ML descriptor .npy outputs.
• Add a new integrated example/test case 01_PW/103_PW_Gene_Descriptors and include it in the CPU case list.

Reviewed changes

Copilot reviewed 10 out of 10 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
tests/integrate/tools/collect_npy_means.py	New helper to compute per-.npy mean(abs(values)) and print as key/value pairs for reference comparison.
tests/integrate/tools/catch_properties.sh	Appends collected descriptor mean metrics to result.out/result.ref when descriptor output directory exists.
tests/integrate/Autotest.sh	Adds a descriptor-specific threshold path and forces single-rank execution when of_ml_gene_data=1 is detected.
tests/01_PW/CASES_CPU.txt	Registers the new 103_PW_Gene_Descriptors test case.
tests/01_PW/103_PW_Gene_Descriptors/STRU	New structure input for descriptor-generation case.
tests/01_PW/103_PW_Gene_Descriptors/KPT	New k-point mesh for the descriptor-generation case.
tests/01_PW/103_PW_Gene_Descriptors/INPUT	Enables of_ml_gene_data and related ML-KEDF descriptor parameters.
tests/01_PW/103_PW_Gene_Descriptors/result.ref	Adds reference outputs including descriptor mean keys for regression testing.
tests/01_PW/103_PW_Gene_Descriptors/README	Documents intent/constraints of the new descriptor-generation case.
source/source_io/module_parameter/read_input_item_ofdft.cpp	Adds check_value validation for of_ml_gene_data (KSDFT+PW+single-rank only).

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