MDI 1.4.26-gompi-2023a

The MolSSI Driver Interface (MDI) project provides a standardized API for fast, on-the-fly communication between computational chemistry codes. This greatly simplifies the process of implementing methods that require the cooperation of multiple software packages and enables developers to write a single implementation that works across many different codes. The API is sufficiently general to support a wide variety of techniques, including QM/MM, ab initio MD, machine learning, advanced sampling, and path integral MD, while also being straightforwardly extensible. Communication between codes is handled by the MDI Library, which enables tight coupling between codes using either the MPI or TCP/IP methods.

Accessing MDI 1.4.26-gompi-2023a

To load the module for MDI 1.4.26-gompi-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load MDI/1.4.26-gompi-2023a

BEAR Apps Version

2023a

Architectures

EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: 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 MDI website.

Dependencies

This version of MDI has a direct dependency on: gompi/2023a Python/3.11.3-GCCcore-12.3.0

Required By

This version of MDI is a direct dependent of: LAMMPS/29Aug2024_update2-foss-2023a-kokkos

Last modified on 9th April 2025