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merge master to devel (v0.2.22) #788

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merged 1 commit into from
Jan 24, 2025
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@njzjz njzjz commented Jan 24, 2025

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<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

I'll craft concise release notes focusing on the key user-facing changes
across the dpdata library:

## Release Notes

- **Python Version Support**
	- Minimum Python version updated from 3.7 to 3.8
	- Removed support for Python 3.7

- **New Features**
- Added support for spin data handling in multiple formats (LAMMPS,
DeePMD, ABACUS)
	- Enhanced selective dynamics support in VASP POSCAR files
- Improved handling of magnetic moments and forces in various
computational chemistry formats

- **Documentation**
- Updated documentation theme from `sphinx_rtd_theme` to
`sphinx-book-theme`
	- Refined installation and compatibility documentation

- **Bug Fixes**
	- Improved error handling for force and spin data processing
- Fixed data type conversions and registrations across different file
formats

- **Performance**
	- Optimized data type handling and conversions
	- Enhanced caching mechanisms for error calculations

<!-- end of auto-generated comment: release notes by coderabbit.ai -->
@njzjz njzjz enabled auto-merge January 24, 2025 09:41
@njzjz njzjz merged commit 187f4fc into deepmodeling:devel Jan 24, 2025
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codspeed-hq bot commented Jan 24, 2025

CodSpeed Performance Report

Merging #788 will not alter performance

Comparing njzjz:master-0.2.22 (5b7af6f) with devel (8ef2646)

Summary

✅ 2 untouched benchmarks

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