add support for spin, DeltaSpin and LAMMPS SPIN

[yangtengleo]

1. add new data format "spin" and "mag_forces" in LabeledSystem.
2. add data format conversion from DeltaSpin to LabeledSystem.
3. add data format conversion from LAMMPS SPIN dump to LabeledSystem.

Summary by CodeRabbit

Release Notes

• New Features

  • Added support for loading and handling spin data across various file formats including LAMMPS and VASP.
  • Introduced classes and methods for reading and writing VASP data formats, specifically tailored for delta spin configurations.

• Enhancements

  • Enhanced data extraction from LAMMPS dump files to include spin forces.
  • Improved system representation to accommodate new data types for spins and magnetic forces.

• Bug Fixes

  • Fixed issues related to the handling of spin data in existing functions, ensuring accurate data processing and representation.

[coderabbitai[bot]]

Walkthrough

Walkthrough

The changes introduce functionality for loading and handling spin data across multiple files in the dpdata library. Key updates include modifications to the _load_set and to_system_data functions to incorporate spins, new functions for extracting spin data from LAMMPS dump files, and enhancements to VASP file handling for delta spin configurations. Additionally, new data types for spins and magnetic forces are defined in the System and LabeledSystem classes, improving the representation of spin-related information.

Changes

Files	Change Summary
dpdata/deepmd/comp.py, dpdata/deepmd/raw.py	Updated _load_set and to_system_data functions to include loading and handling of spin data. Added "spins" to the attributes processed in to_system_data.
dpdata/lammps/dump.py, dpdata/lammps/lmp.py	Introduced functions to extract spin type and spin forces from LAMMPS dump files. Updated system_data to include spin data in the output. Added a new function to retrieve spins from atom lines.
dpdata/plugins/vasp_deltaspin.py	Created classes for handling VASP data formats, specifically for delta spin configurations, including methods for reading and writing POSCAR and OUTCAR files while managing spins.
dpdata/system.py	Added new data types for spins and magnetic forces in the System and LabeledSystem classes, enhancing data handling capabilities.
dpdata/vasp_deltaspin/outcar.py, dpdata/vasp_deltaspin/poscar.py	Introduced functions for parsing and analyzing VASP OUTCAR and POSCAR files, including handling of spins and magnetic moments, facilitating the extraction and writing of relevant simulation data.

Possibly related PRs

• #718: Introduces handling for spins and magnetic forces in the dpdata/plugins/abacus.py file, aligning with the main PR's focus on spin data.
• #727: Modifies the DataType class to include a deepmd_name parameter, enhancing the management of data types, including spins.

Suggested reviewers

• njzjz
• wanghan-iapcm

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[codspeed-hq[bot]]

CodSpeed Performance Report

Merging #728 will not alter performance

_{Comparing yangtengleo:devel (4339232) with devel (c1d6c73)}

Summary

✅ 2 untouched benchmarks

[codecov[bot]]

Codecov Report

Attention: Patch coverage is 17.17452% with 299 lines in your changes missing coverage. Please review.

Project coverage is 81.56%. Comparing base (c1d6c73) to head (4339232). Report is 68 commits behind head on devel.

Files with missing lines	Patch %	Lines
dpdata/vasp_deltaspin/outcar.py	5.44%	139 Missing :warning:
dpdata/vasp_deltaspin/poscar.py	5.20%	91 Missing :warning:
dpdata/plugins/vasp_deltaspin.py	40.81%	29 Missing :warning:
dpdata/lammps/dump.py	20.58%	27 Missing :warning:
dpdata/lammps/lmp.py	43.47%	13 Missing :warning:

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #728      +/-   ##
==========================================
- Coverage   84.73%   81.56%   -3.18%     
==========================================
  Files          81       84       +3     
  Lines        7345     7702     +357     
==========================================
+ Hits         6224     6282      +58     
- Misses       1121     1420     +299     

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