SimSoliqTools

bundling tools for (AI)MD simulations of solid/liquid interfaces

This project is a collective of tools for the analysis and post processing of (molecular dynamics) simulations of solid/liquid interfaces

SimSoliqTools is organized as a python (2.7/3.4) module incl. executive scripts

i/o routines for data collection of MD output (VASP only at the moment)
i/o scripts and functionality for preparation of singlepoint calculations on MD trajectories for further analysis
routines for analysis of energetics in MD trajectories
routines for analysis of the water structure in MD trajectories
routines to track adsorbates on the surface during the AIMD simulations

i/o routines structures and energies
write routines for singlepoint calcs (TODO: add atom-manipulation)
read routines for singlepoint calcs (energies, fermi-, vacuum-potential and workfunction)
post-processing energies with averaging + standard plots
post-processing density, individual trajectories + trajectory averaging + standard plots

Clone the repo to your preferred location

git clone https://github.com/hheenen/SimSoliqTools.git
pip install -e SimSoliqTools

Ensure proper funtionality by testing the unit tests:

cd SimSoliqTools/tests
python -m unittest discover .

No documentation yet. Please check the examples

SimSoliqTools relies on a few python packages, please be sure to have available: