Installation

Download

To download PyCatKin, you can clone the Git repo:

git clone https://github.com/aab64/PyCatKin.git

or download a .zip archive:

https://github.com/aab64/PyCatKin/archive/refs/heads/master.zip

Setup

PyCatKin can be installed by running:

pip install .

from the root directory.

Dependencies

PyCatKin depends on the following Python packages:

• NumPy used for array manipulations.

• SciPy used for integration and root finding.

• matplotlib for plotting results.

• ASE for handling atomic structures.

• pandas for handling file output.

• graphviz (optional) for profiling the code, must be added to the path.