tblite version 0.2.0
Many thanks to Daniel Mejia-Rodriguez (@dmejiar) for contributing to this release and integrating tblite in NWChem and Yuri Victorovich (@yurivict) for packaging tblite for FreeBSD.
Changelog
- Allow setting of electronegativities in parameter file (#7)
- Update docs on DFTB+ integration and installation instructions (#11)
- Support spin-polarization in xTB Hamiltonian (#12)
- Implement DFTB γ-functional for electrostatics (#14)
- Print Eint instead of Edisp (#15)
- Update atomic charges before computing energies (#16)
- Pass character length in callback logger C API (#18)
- Update code documentation (#19)
- Allow adjusting of module install subdirectory (#10)
- Use standard spherical harmonics sorting (#20)
- Update to CODATA 2018 (#21)
- Add version check for CFFI builder hook (#25)
- Implement solvation models (#13)
- Improvements to C-API (#27)
- Use atom-resolved energies (#32)
- Implement EEQ guess (#35)
- Update build process for Python bindings (#34)
- Add color support for command line interface and API bindings (#37)
Full Changelog: v0.1.0...v0.2.0