QML 0.4.0.27-foss-2022b

QML is a Python2/3-compatible toolkit for representation learning of properties of molecules and solids.

Accessing QML 0.4.0.27-foss-2022b

To load the module for QML 0.4.0.27-foss-2022b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load QML/0.4.0.27-foss-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-emr — 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 QML website.

Dependencies

This version of QML has a direct dependency on: ASE/3.22.1-gfbf-2022b foss/2022b Python/3.10.8-GCCcore-12.2.0 SciPy-bundle/2023.02-gfbf-2022b

Last modified on 8th November 2024