Dear participants,
This repository contains materials for a hands-on workshop on GEMDAT, an open-source Python package for analyzing Molecular Dynamics (MD) simulations. The examples use provided sample datasets. If you have your own simulation data from VASP, LAMMPS, or GROMACS, you can also try GEMDAT on your own files.
- Python 3.10 or newer
- A working Python environment (venv, conda, or similar)
- (Optional) Your own MD simulation data, if you wish to explore beyond our provided examples
- Example simulation data: available via the repository’s releases as downloadable assets
Create and activate a new virtual environment:
python3 -m venv env
source env/bin/activate
Then install GEMDAT:
python3 -m pip install gemdat
Create and activate a new conda environment:
conda create -n gemdat python=3.10
conda activate gemdat
Then install GEMDAT:
pip install gemdat
If you run into issues, please open an issue in this repository.
GEMDAT source code: https://github.com/GEMDAT-repos/GEMDAT.git
Suggestions, improvements, and pull requests are welcome.
Thank you for participating in this workshop! We look forward to exploring GEMDAT together.