- Fortran API can now access dispersion properties (CN, charges, C6, α) - C API can now construct dispersion model with customized parameters - Python API supports now QCSchema and ASE integration
3.0.0
Complete rewrite of DFT-D4 to get this project in a more sustainable shape. This change introduces API breakage (Fortran, C and Python API), therefore leads to a major version bump.
- improve unit testing and more testcases - cleaner Fortran API via one single module - more robust C API with `void*` based Fortran objects - CFFI based Python API instead of ctypes based interface - fixes issues with Intel 19 - uses [mctc-lib](https://github.com/grimme-lab/mctc-lib) as geometry backend - remove EEQ implementation and create separate project - uses [multicharge](https://github.com/grimme-lab/multicharge) library for EEQ model - more stable choice of Ewald parameter (results for periodic calculations might differ slightly)
2.5.0
- parameters for DFTB - parameters for revDSD double hybrid functionals - serialization of calculation results to JSON or TOML
2.4.0
- Bugfix: i->i' contribution is calculated correctly :beetle:
2.3.2
- 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`
2.3.1
- 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