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Patrick Melix's Projects

abbrv.jabref.org icon abbrv.jabref.org

A repository of abbreviations for references, e.g., for conferences, journals, institutes, etc.

aiida-cp2k icon aiida-cp2k

The CP2K plugin for the AiiDA workflow and provenance engine.

cp2k icon cp2k

Quantum chemistry and solid state physics software package

dcd2ase icon dcd2ase

Convert DCD Trajectories to ASE Atoms

fieldgenerator icon fieldgenerator

Creates FIELD and CONFIG files for DL_POLY Classic and updates them in an efficient way

gaussian-tools icon gaussian-tools

Useful tools written for Gaussian (an electronic structure program for computational chemistry)

orca-pypdos icon orca-pypdos

Partial density-of-states plotter for ORCA written in python

plams icon plams

Python Library for Automating Molecular Simulations

vasp-tools icon vasp-tools

My collection of tools for pre- and post-processing VASP calculations

vmdtools icon vmdtools

Little scripts and functions to make my work with VMD easier

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