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

First implementation avalability

• 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

Installation

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 .

Documentation

No documentation yet. Please check the examples

Dependencies

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

• numpy
• matplotlib
• ASE (atomic simulation environment)
• python-sphinx (for documentation -- TODO)