ASE 3.22.1-gfbf-2022b

There is a newer install of ASE

ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language.

Accessing ASE 3.22.1-gfbf-2022b

To load the module for ASE 3.22.1-gfbf-2022b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load ASE/3.22.1-gfbf-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — 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.

Extensions

• ase 3.22.1
• ase-ext-20.9.0
• pytest-mock-3.8.2

More Information

For more information visit the ASE website.

Dependencies

This version of ASE has a direct dependency on: Flask/2.2.3-GCCcore-12.2.0 gfbf/2022b matplotlib/3.7.0-gfbf-2022b Python/3.10.8-GCCcore-12.2.0 SciPy-bundle/2023.02-gfbf-2022b spglib-python/2.0.2-gfbf-2022b Tkinter/3.10.8-GCCcore-12.2.0

Required By

This version of ASE is a direct dependent of: PyTorch-Geometric/2.5.0-foss-2022b-PyTorch-2.1.2 PyTorch-Geometric/2.5.0-foss-2022b-PyTorch-2.1.2-CUDA-12.0.0 QML/0.4.0.27-foss-2022b

Other Versions

These versions of ASE are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 13th May 2024