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 planing 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 https://github.com/materialsproject/atomate2 cd atomate2 pip install .
You can also install fireworks dependencies:
pip install .[fireworks]
Or do a developer install by using the
pip install -e .
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 precommit command will ensure that changes to the source code match the
atomate2 style guidelines by running code linters such as
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 necessary requirement:
pip install .[docs]
Next, the docs can be built to the
jupyter-book build docs --path-output docs_build