Update input_data.yml

[samwaseda]

I made copilot compare the manual and the yml file

This pull request updates the sphinx_parser/src/input_data.yml file to improve consistency and add new configuration options for the SPHInX input data schema. The main changes include renaming some keys for clarity, correcting data types, and introducing the xcMesh alias in several relevant groups.

Key schema improvements:

• Renamed the fromWave key to fromWaves for consistency in naming.
• Changed the value key to values under kPoints.spin.bands to accurately reflect that it expects a list.
• Corrected the data type of numericalLimit from float to bool under the blockCCG group, matching its intended use as a boolean flag.

Additions of xcMesh alias:

• Added the xcMesh option (aliased to sphinx.PAWHamiltonian.xcMesh) to multiple groups: Hamiltonian, CCG, blockCCG, and QN, allowing users to specify this setting in more contexts. [1] [2] [3] [4]

[github-actions]

👈 Launch a binder notebook on branch pyiron/sphinx_parser/correct_input_yml

[codacy-production]

Up to standards ✅

🟢 Issues 0 issues

Results:
0 new issues

View in Codacy

🟢 Metrics 21 complexity · 77 duplication

Metric	Results
Complexity	21
Duplication	77

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[codecov]

Codecov Report

❌ Patch coverage is 75.29412% with 21 lines in your changes missing coverage. Please review.
✅ Project coverage is 87.40%. Comparing base (dbaa775) to head (e2f85d2).
⚠️ Report is 9 commits behind head on main.

Files with missing lines	Patch %	Lines
sphinx_parser/input.py	75.29%	21 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #82      +/-   ##
==========================================
- Coverage   88.63%   87.40%   -1.24%     
==========================================
  Files           8        8              
  Lines         845      929      +84     
==========================================
+ Hits          749      812      +63     
- Misses         96      117      +21     

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