Developer Installation

You can install atomate2 with pip or from source.

Install using pip

You can install the basic functionality of atomate2 using pip:

pip install atomate2

If you are planning to use atomate2 with fireworks, you can install the optional fireworks components:

pip install atomate2[fireworks]

We also maintain other dependency sets for different subsets of functionality:

pip install atomate2[amset]  # Install requirements for running AMSET calculations

Install from source

To install atomate2 from source, clone the repository from github

git clone
cd atomate2
pip install .

You can also install fireworks dependencies:

pip install .[fireworks]

Or do a developer install by using the -e flag:

pip install -e .

Installing pre-commit

If you’re planning on contributing to the atomate2 source, you should also install the developer requirements with:

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

The pre-commit command will ensure that changes to the source code match the atomate2 style guidelines by running code linters such as black, ruff, and mypy automatically with each commit.

Running unit tests

Unit tests can be run from the source folder using pytest. First, the requirements to run tests must be installed:

pip install .[tests]

And the tests run using:


Building the documentation

The atomate2 documentation can be built using the sphinx package. First, install the requirements:

pip install .[docs]

Next, the docs can be built to the docs_build directory:

sphinx-build docs docs_build