elastool 7199f7a-iomkl-2019b-Python-3.7.4-VASP-5.4.4

ElasTool is an automated Python-based toolkit for calculating the second-order elastic constants (SOECs) of any crystal systems belonging to two and three dimensions. Presently, ElasTool interfaces to the VASP package for calculating the accurate stresses of strained crystal. But the interfaces to other DFT packages can also be easily implemented.

Accessing elastool 7199f7a-iomkl-2019b-Python-3.7.4-VASP-5.4.4

To load the module for elastool 7199f7a-iomkl-2019b-Python-3.7.4-VASP-5.4.4 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load elastool/7199f7a-iomkl-2019b-Python-3.7.4-VASP-5.4.4

BEAR Apps Version

2019b

Architectures

EL8-cascadelake — EL8-icelake — 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.

More Information

For more information visit the elastool website.

Dependencies

This version of elastool has a direct dependency on: ASE/3.19.1-iomkl-2019b-Python-3.7.4 iomkl/2019b Python/3.7.4-GCCcore-8.3.0 SciPy-bundle/2019.10-iomkl-2019b-Python-3.7.4 spglib-python/1.16.1-iomkl-2019b-Python-3.7.4 VASP/5.4.4-iomkl-2019b

Last modified on 5th February 2021