dpdata_qdpi

What's Changed

New features

• add DFTB+ Python API backend by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/18
• add more HubbardDerivs data for future use by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/19

Enhancement

• pref: lazy import ase by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/37

Bugfix

• fix: set OrbitalResolvedSCC to No by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/39
• bump ase to 3.23.0 by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/27, https://github.com/njzjz/dpdata_qdpi/pull/38

CI/CD

• use OIDC to publish packages by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/15
• apply ruff rules by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/16
• disable MPI in UT by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/22
• move to ruff format by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/23
• ci: trigger tests on PR by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/26
• CI: Bump codecov/codecov-action from v3 to v4 by @njzjz-bot in https://github.com/njzjz/dpdata_qdpi/pull/25
• Configure Renovate by @renovate in https://github.com/njzjz/dpdata_qdpi/pull/12
• chore(deps): update actions/checkout action to v4 by @renovate in https://github.com/njzjz/dpdata_qdpi/pull/31
• chore(deps): update actions/setup-python action to v5 by @renovate in https://github.com/njzjz/dpdata_qdpi/pull/32
• feat(build): Add Git archives version files by @njzjz-bot in https://github.com/njzjz/dpdata_qdpi/pull/35

New Contributors

• @pre-commit-ci made their first contribution in https://github.com/njzjz/dpdata_qdpi/pull/11
• @njzjz-bot made their first contribution in https://github.com/njzjz/dpdata_qdpi/pull/25
• @renovate made their first contribution in https://github.com/njzjz/dpdata_qdpi/pull/12

Full Changelog: https://github.com/njzjz/dpdata_qdpi/compare/v0.0.1...v0.0.2

What's Changed

• fix circular import by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/4
• set minimal dpdata requirement to 0.2.7 by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/5
• fix the package name in package-data by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/6
• use and run pre-commit to format codes by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/7
• improve class parameters by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/8
• enable sqm tests by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/9
• add dftb+ tests by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/10

Full Changelog: https://github.com/njzjz/dpdata_qdpi/compare/v0.0.0a1...v0.0.1

What's Changed

• add license and readme to pyproject.toml by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/3

Full Changelog: https://github.com/njzjz/dpdata_qdpi/compare/v0.0.0a0...v0.0.0a1

What's Changed

• rename package; add docs and tests by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/1
• add github actions by @njzjz in https://github.com/njzjz/dpdata_qdpi/pull/2

New Contributors

• @njzjz made their first contribution in https://github.com/njzjz/dpdata_qdpi/pull/1

Full Changelog: https://github.com/njzjz/dpdata_qdpi/commits/v0.0.0a0