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.
homepage: https://libmbd.github.io/index.html
| version | toolchain |
|---|---|
0.10.4 |
foss/2020b |
0.10.4 |
foss/2021a |
0.10.4 |
intel/2020b |
0.10.4 |
intel/2021a |
0.12.6 |
foss/2022a |
0.12.6 |
foss/2023a |
(quick links: (all) - 0 - a - b - c - d - e - f - g - h - i - j - k - l - m - n - o - p - q - r - s - t - u - v - w - x - y - z)