Installation

Download and Install

PDynA can be installed with the following commands:

git clone https://github.com/WMD-group/PDynA.git  # Clone the repository (or download manually)
cd PDynA  # cd to PDynA directory with the setup.py file
pip install .  # Install the package with pip

Note that if you already have all the dependencies installed in your environment (namely numpy, scipy, pymatgen, matplotlib, and ASE), you can also install PDynA without updating these dependencies as it only requires their fundamental functionality. For example, instead do:

pip install --no-deps .  # Install the package with pip, and without changing its dependency packages

Install from PyPI

PDynA can be installed directly from PyPI:

pip install pdyna

Optional Dependencies

PDynA has several optional dependency groups that can be installed as needed:

For running tests:

pip install pdyna[test]
# or for development
pip install -e ".[test]"

For building documentation:

pip install pdyna[docs]

For PDF export features:

pip install pdyna[pdf]