py311-pymbd

Many-body dispersion library

Pymbd is Python bindings for Libmbd. Libmbd implements the many-body dispersion (MBD) method in several programming languages and frameworks: The Fortran implementation is the reference, most advanced implementation, with support for analytical gradients and distributed parallelism, and additional functionality beyond the MBD method itself. It provides a low-level and a high-level Fortran API, as well as a C API. Furthermore, Python bindings to the C API are provided.