Contents:
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
PyCatKin can be installed by running:
pip install .
from the root directory.
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.
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.