Installation

Prerequisites

LaREST requires conda to manage its environment. The env.yaml file installs xTB, CREST, and all Python dependencies automatically.

ORCA must be installed separately — it is not available via conda. Download it from the ORCA forum and ensure the orca binary is on your PATH.

Steps

git clone https://github.com/Ryan-Reese/LaREST.git
cd LaREST
conda env create -f env.yaml
conda activate larest
pip install .

This installs xTB and CREST (via conda) and the larest Python package (via pip) into the larest conda environment.

Development setup

To contribute to LaREST, install the dev dependencies and register the pre-commit hooks:

pip install -e ".[dev]"
pre-commit install

This installs ruff, ty, pre-commit, and pytest. The hooks run ruff (lint + format) and ty (type checking) automatically before each commit. To run them manually against all files:

pre-commit run --all-files