Changelog
- Fix finding of MKL for Intel 2021 and newer by @awvwgk in #50
- Build system maintenance by @awvwgk in #51
- Adds "angular-momenta" to Calculator class _getter dictionary by @kvkarandashev in #52
- Add verbosity option to C-API by @awvwgk in #54
- Add
--iterations <int>as option by @marvinfriede in #55 - Add breathe for generating the documentation of the C bindings by @awvwgk in #58
- Adjust docstrings for processing with doxygen by @awvwgk in #61
- Deploy API documentation by @awvwgk in #62
- Add factory to create electronic solver instances by @awvwgk in #69
- Add contributing guidelines by @awvwgk in #72
- Document unit convention for electronic temperature by @awvwgk in #74
- Fix error in Born radii integration by @awvwgk in #75
- Propagate error in Broyden mixing up to SCF iterations by @awvwgk in #78
- Read .CHRG and .UHF from the same directory as input file by @awvwgk in #82
- Add abstract base class for electronic mixer by @awvwgk in #80
- Calculate Wiberg / Mayer bond orders by @awvwgk in #83
- Change documentation theme by @awvwgk in #85
- Add verbosity option to ASE Calculator by @zyt0y in #87
- Bump to version 0.3.0 by @awvwgk in #88
New Contributors
- @kvkarandashev made their first contribution in #52
- @marvinfriede made their first contribution in #55
- @zyt0y made their first contribution in #87
Full Changelog: v0.2.1...v0.3.0
Contributors
zyt0y, awvwgk, and 2 other contributors