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 user mode (you have no admin rights on snellius, and won't get them anytime soon). 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.

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