libmbd 0.12.6-foss-2023a

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.

Accessing libmbd 0.12.6-foss-2023a

To load the module for libmbd 0.12.6-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load libmbd/0.12.6-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the libmbd website.

Dependencies

This version of libmbd has a direct dependency on: ELSI/2.11.0-foss-2023a-PEXSI foss/2023a Python/3.11.3-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a

Required By

This version of libmbd is a direct dependent of: DFTB+/23.1-foss-2023a

Last modified on 13th November 2024