orca-studio 0.1.0

A Python toolkit for parsing, analyzing, and visualizing ORCA quantum chemistry calculations

ORCA Studio

Installation

For the command-line interface:

uv tool install orca-studio

Access the modules in your own Python code:

uv add orca-studio

Or if you're not using uv:

pip install orca-studio

Modules

ORCA Parse

reading and interpreting data from ORCA output files

Data is made available either directly as values (int, float, bool, ..), custom dataclasses for structured, non-tabular data (e.g. AILFT data etc.), and polars DataFrames for tabular data such as absorption spectra.

Each parsing task is handeled in a separate file in src/orca_parse. The module exposes a central OrcaOutput class that bundles all parseable attributes and provides introspective access via properties.

ORCA Render

creating and rendering 3D visualizations of molecular structures and density isosurfaces

The molecule and isosurfaces are added as meshes to a plotly Figure object. The module exposes a single user-facing Renderer class.

Creating densities (i.e. cube files) requires orca_plot to be available in the $PATH.

ORCA Studio

high-level data analysis and visualization with Marimo GUI applications and CLI interface

This central module utilizes the lower-level orca_parse and orca_render modules to craft powerful tools for analyzing ORCA calculations. Raw data from orca_parse is refined to provide insight-oriented summaries.