Installation

Install With pip

Install the latest PyPI release directly into a Python environment:

pip install kmcpy

Using a virtual environment is recommended:

python -m venv kmcpy-env
source kmcpy-env/bin/activate  # On Windows use `kmcpy-env\Scripts\activate`
pip install kmcpy

Install With uv pip

If you manage Python environments with uv, use the same PyPI package:

uv venv kmcpy-env
source kmcpy-env/bin/activate
uv pip install kmcpy

Install With Conda

Use Conda to create the Python environment, then install the PyPI package inside that environment:

conda create -n kmcpy python=3.11 pip
conda activate kmcpy
python -m pip install kmcpy

Install From Source

Clone the repository, navigate to its root directory, and install with pip:

pip install .

For development with pip:

pip install -e ".[dev]"

For development with uv:

uv sync
uv sync --extra dev
uv pip install -e . # this makes the installation using the editable mode

⚠️ Warning for Windows users:
You need to install Microsoft C++ build tools to compile pymatgen.

Build documentation

You can access the documentation at https://kmcpy.readthedocs.io/. However, if you want to build the documentation locally, you can do so by following these steps:

uv sync --extra doc
python scripts/build_doc.py