ASE 3.22.0-foss-2021a

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 3.22.0-foss-2021a

To load the module for ASE 3.22.0-foss-2021a please use this command on Baskerville:

module load bask-apps/live
module load ASE/3.22.0-foss-2021a

Bask Apps Env

live

Extensions

  • ase 3.22.0
  • ase-ext-20.9.0
  • pytest-mock-3.6.1

More Information

For more information visit the ASE website.

Dependencies

This version of ASE has a direct dependency on: Flask/1.1.4-GCCcore-10.3.0 foss/2021a matplotlib/3.4.2-foss-2021a Python/3.9.5-GCCcore-10.3.0 SciPy-bundle/2021.05-foss-2021a spglib-python/1.16.1-foss-2021a Tkinter/3.9.5-GCCcore-10.3.0

Required By

This version of ASE is a direct dependent of: PyTorch-Geometric/2.0.4-foss-2021a-CUDA-11.3.1

Last modified on 11th June 2022