ASE 3.22.1-gfbf-2023a

ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations in C of functions in ASE. ASE uses it automatically when installed.

Accessing ASE 3.22.1-gfbf-2023a

To load the module for ASE 3.22.1-gfbf-2023a please use this command on Baskerville:

📋 module load bask-apps/live
module load ASE/3.22.1-gfbf-2023a

Bask Apps Env

live

Extensions

• ase 3.22.1
• ase-ext-20.9.0
• pytest-mock-3.11.1

More Information

For more information visit the ASE website.

Dependencies

This version of ASE has a direct dependency on: Flask/2.3.3-GCCcore-12.3.0 gfbf/2023a matplotlib/3.7.2-gfbf-2023a Python/3.11.3-GCCcore-12.3.0 Python-bundle-PyPI/2023.06-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a spglib-python/2.1.0-gfbf-2023a Tkinter/3.11.3-GCCcore-12.3.0

Required By

This version of ASE is a direct dependent of: PyTorch-Geometric/2.5.0-foss-2023a-PyTorch-2.1.2-CUDA-12.1.1

Other Versions

These versions of ASE are available on Baskerville. These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 27th September 2024