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GEMDAT tutorials

This tutorials introduce GEMDAT, an open-source Python package for analyzing Molecular Dynamics (MD) simulations. You’ll learn GEMDAT’s functionality using example datasets provided with the tutorial materials. If you have your own simulation data from VASP, LAMMPS, GROMACS, or ASE you can also follow along with your own files.

Requirements

  • Python 3.10 or newer
  • A working Python environment (venv, conda, or similar)
  • Example simulation data (provided in the repository and its releases as downloadable assets)

Installation

Option 1: Using venv

Create and activate a new virtual environment (macOS/Linux): - python3 -m venv env - source env/bin/activate

Then install GEMDAT: - python3 -m pip install gemdat

Option 2: Using Conda

Create and activate a new conda environment: - conda create -n gemdat python=3.10 - conda activate gemdat

Then install GEMDAT: - pip install gemdat

Source code and feedback

GEMDAT is developed on GitHub: https://github.com/GEMDAT-repos/GEMDAT.git

Suggestions and pull requests are welcome.