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tblite version 0.2.0

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@awvwgk awvwgk released this 13 May 08:37
· 122 commits to main since this release
0542ce7

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