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. - 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.
https://libmbd.github.io/index.html
Available modules
The overview below shows which libmbd installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using libmbd, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 17 Apr 2025 at 12:00:12 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| libmbd/0.12.6-foss-2023a | - | x | - | - | - | - | - |