libmbd 

Description

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. - The Python/Numpy implementation is intended for prototyping, and as a high-level language reference. - The Python/Tensorflow implementation is an experiment that should enable rapid prototyping of machine learning applications with MBD. The Python-based implementations as well as Python bindings to the Libmbd C API are accessible from the Python package called Pymbd.

More information

- Homepage: https://libmbd.github.io/index.html

Available Versions of libmbd

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for libmbd

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.