Python scripts for DFT

Joost wrote some (clumsy) python scripts to

• submit Gaussian and ADF jobs on cartesius
• parse Gaussian/ADF output files and extract energetics, harmonic frequencies, and create convoluted spectra

The are hoisted on the FELIX Gitlab repository at dft-felix

Installing dependencies

To install dependencies, use pip in local mode (you have no admin rights on snellius). Here an example of the package 'pandas'

pip3 install pandas --user

Python - a programming language that lets you work quickly and integrate systems more effectively.

Free-Electron Laser for Infrared eXperiments