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 https://github.com/materialsproject/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 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 requirements:
pip install .[docs]
Next, the docs can be built to the
sphinx-build docs docs_build