github dftd4/dftd4 v3.3.0
DFT-D4 release 3.3.0

latest releases: v4.1.0, v4.0.2, v4.0.1...
4 years ago

Thanks to Bálint Aradi (@aradi) and Eisuke Kawashima (@e-kwsm) for contributing to this release.

  • use np.ascontiguousarray in Python API to transfer arrays to C (#99)
  • allow selection of reference charges when creating dispersion model (#100)
  • update documentation (#103, #104, #116, #117)
  • support CMake build system (#105, #110, #114)
  • allow linking against custom linear algebra backend in meson (#106)
  • simplify installation process for Python API with setuptools (#109)
  • add compatibility layer for integration with Vasp (#113)

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