Patrick Melix's repositories
VASP-tools
My collection of tools for pre- and post-processing VASP calculations
dlpoly-tools
Tools to handle DL_POLY with Python
scripts4chemHPC
My set of useful scripts for chemistry software package in HPC
CM5-calculator
Calculate CM5 charges from Hirshfeld charges.
fieldgenerator
Creates FIELD and CONFIG files for DL_POLY Classic and updates them in an efficient way
gaussian-tools
Useful tools written for Gaussian (an electronic structure program for computational chemistry)
NMRLineshape
Calculates the NMR Lineshape of Linear Molecules
ORCA-pyPDOS
Partial density-of-states plotter for ORCA written in python
RASPA-tools
Tools for the RASPA2 software.
PLAMS
Python Library for Automating Molecular Simulations
abbrv.jabref.org
A repository of abbreviations for references, e.g., for conferences, journals, institutes, etc.
aiida-ase
AiiDA plugin for ASE
aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
dcd2ase
Convert DCD Trajectories to ASE Atoms
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
mail2most
watch emails and send them to mattermost
tudscr
TUD-Script
yubikey-luks
Two factor authentication for harddisk encryption