New major release for minor, but breaking API change and a couple new features. Breaking Changes new_d4_model now requires an allocatable error_type as first argument. old: call new_d4_model(d4, mol) new (example can be found here) import: use mctc_env, only : error_type define: type(error_type), allocatable :: error call: call new_d4_model(error, d4, mol) All variables related to the Gaussian weights (gwvec(:, :, :), gwdcn(:, :, :), gwdq(:, :, :)) are now 3D arrays because the D4S model introduced pair-wise weighting parameters. Users that only interact with the get_dispersion subroutine are not affected. New Features D4S model EEQ-BC partial charges Always use dynamic OMP scheduling for ATM term (improved parallel performance for large systems) Detailed Changelog Support for latest Python by @awvwgk in https://github.com/dftd4/dftd4/pull/260 Implementation of smooth D4S by @thfroitzheim in https://github.com/dftd4/dftd4/pull/264 Update the CI by @thfroitzheim in https://github.com/dftd4/dftd4/pull/265 Avoid redundant CI runs in PRs on push by @marvinfriede in https://github.com/dftd4/dftd4/pull/266 Update and fix the dependencies in fpm by @thfroitzheim in https://github.com/dftd4/dftd4/pull/267 Fix segfault in parallel CN gradient by @marvinfriede in https://github.com/dftd4/dftd4/pull/262 Access parameters on Windows by @marvinfriede in https://github.com/dftd4/dftd4/pull/268 Workarounds for Cray compilers by @marvinfriede in https://github.com/dftd4/dftd4/pull/269 Try to use C compiler for finding libraries by @awvwgk in https://github.com/dftd4/dftd4/pull/271 Fix zizmor security issues in GA by @marvinfriede in https://github.com/dftd4/dftd4/pull/272 Add wB97X-D4 parameters by @marvinfriede in https://github.com/dftd4/dftd4/pull/276 Fix bug in reference polarizability and add actinoid reference systems by @thfroitzheim in https://github.com/dftd4/dftd4/pull/275 Allow compilation without OpenMP for custom LAPACK by @marvinfriede in https://github.com/dftd4/dftd4/pull/277 Update citations by @marvinfriede in https://github.com/dftd4/dftd4/pull/278 Update VASP linking instructions by @marvinfriede in https://github.com/dftd4/dftd4/pull/279 Update VASP build instructions by @marvinfriede in https://github.com/dftd4/dftd4/pull/280 Bump setup-fpm to v7 by @marvinfriede in https://github.com/dftd4/dftd4/pull/282 Replace OMP reductions by thread-private variables + critical summation by @marvinfriede in https://github.com/dftd4/dftd4/pull/287 Move coordination number to mctc-lib by @thfroitzheim in https://github.com/dftd4/dftd4/pull/283 Replace Ubuntu 20.04 with 22.04 by @marvinfriede in https://github.com/dftd4/dftd4/pull/291 fix accessing parameters in windows by @loriab in https://github.com/dftd4/dftd4/pull/292 Exclude meson version 1.8.0 by @awvwgk in https://github.com/dftd4/dftd4/pull/293 NVHPC for CMake build by @marvinfriede in https://github.com/dftd4/dftd4/pull/290 Fix macOS workflows by @marvinfriede in https://github.com/dftd4/dftd4/pull/300 Bump mctc-lib to 0.4.2 by @marvinfriede in https://github.com/dftd4/dftd4/pull/301 Extend Fortran API docs by @marvinfriede in https://github.com/dftd4/dftd4/pull/299 Print static polarizability by @marvinfriede in https://github.com/dftd4/dftd4/pull/302 Fix typo by @marvinfriede in https://github.com/dftd4/dftd4/pull/303 Remove AUR submodules by @awvwgk in https://github.com/dftd4/dftd4/pull/306 Fix for custom libs on Cray by @marvinfriede in https://github.com/dftd4/dftd4/pull/309 Fix wheels by @thfroitzheim in https://github.com/dftd4/dftd4/pull/310 GCC 15 Workaround by @marvinfriede in https://github.com/dftd4/dftd4/pull/314 Add support for EEQ-BC partial charges in DFT-D4 by @thfroitzheim in https://github.com/dftd4/dftd4/pull/311 Fix badges by @marvinfriede in https://github.com/dftd4/dftd4/pull/318 Remove old new_d4_model subroutine by @marvinfriede in https://github.com/dftd4/dftd4/pull/316 Dynamic load balancing for ATM by @marvinfriede in https://github.com/dftd4/dftd4/pull/319 Bump version to 4.0.0 by @marvinfriede in https://github.com/dftd4/dftd4/pull/317 Add qmodel flag to man page by @thfroitzheim in https://github.com/dftd4/dftd4/pull/320 New Contributors @thfroitzheim made their first contribution in https://github.com/dftd4/dftd4/pull/264 Full Changelog: https://github.com/dftd4/dftd4/compare/v3.7.0...v4.0.0