INSTALL.md

Installation

Perform these steps to install WyckoffDiff and its dependencies.

1. Clone the WyckoffDiff repository:

   git clone https://github.com/httk/wyckoffdiff.git
   cd wyckoffdiff
   

2. Create a conda environment called wyckoffdiff with Python 3.12 and activate it using

   conda create -n wyckoffdiff python=3.12
   conda activate wyckoffdiff
   

   Alternatively, if your system Python version is recent enough, you can instead use a Python venv:

   mkdir -p data/deps
   python3 -m venv data/deps/venv
   source data/deps/venv/bin/activate
   

3. Install wyckoff_generation as a package with its dependencies by

   pip install -e .
   

4. Install pre-commit hooks by

   pre-commit install
   

At this point you are ready to continue with the usage instructions in README.md.

(To activate the environment created above in a new shell, just do: conda activate wyckoffdiff or source data/deps/venv/bin/activate.)