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
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