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v2.0.2

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@QG-phy QG-phy released this 06 May 09:35
· 69 commits to main since this release
045e665

What's Changed

Feature:

  • feat:add support to pass kpoints np.array to get band eigenvalues. by @QG-phy in #145
  • feat(data): add parse md trajectory of abacus by @floatingCatty in #144
  • feat: add -v to get dptb version, and update the version.py to load version number and git version by @QG-phy in #158
  • feat: update pyproject.toml and init.py to automatically get the version number. by @QG-phy in #160

Fix:

  • Fix(nnsk): NNSK class in nnsk.py to use the get() method when accessing the full orbital by @floatingCatty in #139
  • fix(data): fix the bug in dm parse by @floatingCatty in #142
  • fix: idp(data) in nnsk and deeptb, and refactor soc switch in hr2hk by @floatingCatty in #152

Refactor:

Docs

  • docs: Update dftb.md with hBN model training steps and fix formatting by @QG-phy in #157

Full Changelog: v2.0.1...v2.0.2