Installation

The easiest way to install chemparseplot is via pip:

pip install chemparseplot
# For plotting
pip install matplotlib

This will automatically install rgpycrumbs as a dependency, which provides the computational modules used by chemparseplot (surface fitting, interpolation, data types, etc.).

Local clones of the GitHub repo are best served setting up the maximally reproducible development environment:

# Probably in $HOME/Git/Github
git clone git@github.com:HaoZeke/chemparseplot
cd chemparseplot
# Install with all dev dependencies
uv sync --all-extras

Auxiliary Software

Since chemparseplot is meant to facilitate working with the results of computational chemistry / atomic physics codes, some links to commonly used tools are enumerated below. Note that technically it is the outputs of these codes which is required, not the codes themselves.

• ORCA can be obtained (freely) after registering on their forum

• ASE, the atomic simulation environment, is also on PyPI and can be installed via pip

• eON is freely available and on conda-forge.