ASE 3.22.0-foss-2021a

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

Accessing ASE 3.22.0-foss-2021a

To load the module for ASE 3.22.0-foss-2021a please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load ASE/3.22.0-foss-2021a

BEAR Apps Version

2021a

Architectures

EL8-haswell — EL8-icelake

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR 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.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

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

Other Versions

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

Last modified on 23rd May 2022