v0.1.0b1
Pre-release
Pre-release
What's Changed
- Add single point calculations by @ElliottKasoar in #31
- Add geometry optimisation by @ElliottKasoar in #33
- Specify device consistently by @ElliottKasoar in #42
- Fix Python versions in CI by @ElliottKasoar in #43
- Add numpydoc Sphinx extension by @ElliottKasoar in #44
- Harmonise max line lengths by @ElliottKasoar in #50
- Add typer by @ElliottKasoar in #51
- Fix long line by @ElliottKasoar in #56
- Fix coverage read by coveralls by @ElliottKasoar in #54
- Remove sphinx-apidoc generation from docs build by @oerc0122 in #57
- Fix duplicate model_paths kwarg by @ElliottKasoar in #58
- Add check to verify docs capture all sources by @oerc0122 in #59
- Fix issue with docs CI step being ordered by @oerc0122 in #60
- Add extended typing through janus_types module by @oerc0122 in #48
- Write output from singlepoint by @ElliottKasoar in #55
- Tidy code by @ElliottKasoar in #62
- Add option to pass Atoms structure directly by @ElliottKasoar in #63
- Add logger skeleton by @ElliottKasoar in #61
- Fix removing NaN results by @ElliottKasoar in #67
- Fix model path kwargs by @ElliottKasoar in #69
Full Changelog: v0.1.0a1...v0.1.0b1