This new release of NAGL adds support for single-atoms and ions, fixes some normalization issues, and swaps the order of validating molecules so that a lookup table is checked before any validation.
Warning: this will change the behaviour of previous models, as previous molecules that would have been broken (e.g. C=[Cl+]) are now found in the lookup table.
What's Changed
- Code cleanup by @lilyminium in #132
- [DNM] Add general linear fit target by @lilyminium in #131
- Update zenodo setup by @mattwthompson in #135
- Add multiple molecule support by @lilyminium in #137
- Fix Pylint check by @lilyminium in #141
- Run examples on Ubuntu only by @lilyminium in #140
- Check lookup tables for values before ChemicalDomains by @lilyminium in #145
- Add ion capabilities by @lilyminium in #146
- Fix nightly tests by @lilyminium in #142
- Fix CI warnings by @lilyminium in #147
- Add base tests by @lilyminium in #150
- Fix normalization by @lilyminium in #149
- Diagnose and fix methane charging by @lilyminium in #153
- Fix optional postprocess layer by @lilyminium in #156
- Update changelog for 0.5.0 by @lilyminium in #157
Full Changelog: v0.4.0...v0.5.0
Contributors
mattwthompson and lilyminium