Dftd4 Versions Save

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

v2.3.2

4 years ago
  • Python: API and ASE-wrapper separated
  • Bugfix: read .CHRG file correctly
  • Bugfix: stress tensor is calculated correctly
  • Fortran mod-files are now installed with ninja install

v2.3.1

4 years ago
  • Bugfix: argparser logic :beetle:
  • Bugfix: distance calculator for PBC had wrong indices for ii' case :beetle:
  • Compatibility: OSX build enabled
  • Compatibility: C-API changes
  • Compatibility: Python 3.5 support
  • Wrap file for dependency management with meson
  • openblas accepted as la_backend-option, custom backend enabled for build

v2.3

4 years ago

dftd4 version for molecular and 3D periodic systems. This version includes a reworked C-API and a new Python wrapper.