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 (transitional)

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

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

# Everything transitional
pip install "chemparseplot[all]"

Structure strips use xyzrender via the Python API (ensure_import("xyzrender") when RGPYCRUMBS_AUTO_DEPS=1); there is no [xyzrender] extra. Prefer bare install + AUTO_DEPS / suite pins for new work.

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.

Plot stack and lazy deps

Structure strips use the xyzrender Python API via rgpycrumbs.ensure_import when RGPYCRUMBS_AUTO_DEPS=1 (no PATH binary). Feature extras (plot, neb, …) remain transitional; prefer bare install + suite pins / AUTO_DEPS for new work. ConFrame series helpers live in chemparseplot.parse.eon.frame_series (v1.9.14+).