v2.0.2
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:
- refactor: plotting code in dftb2nnsk.py fix push_decay method and update push options by @QG-phy in #156
- style: optmize the import of each submodule by @floatingCatty in #154
- Bump actions/setup-python from 4 to 5 by @dependabot in #131
- Bump actions/checkout from 3 to 4 by @dependabot in #130
- update yaml by @QG-phy in #164
Docs
Full Changelog: v2.0.1...v2.0.2