Installation¶

The easiest way to install chemparseplot is via pip:

pip install chemparseplot

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

Optional extras¶

# Plotting support (matplotlib, cmcrameri colormaps)
pip install "chemparseplot[plot]"

# NEB analysis (ase, h5py, polars)
pip install "chemparseplot[neb]"

# 3D structure rendering
pip install "chemparseplot[xyzrender]"

# Everything
pip install "chemparseplot[all]"

Development install¶

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

git clone https://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.