Developer Installation

Install LobsterPy from source, by cloning the repository via github

git clone https://github.com/JaGeo/LobsterPy.git
cd LobsterPy
pip install -e .[featurizer,docs,tests,dev]

This will install LobsterPy will all dependencies for tests, pre-commit and docs building.

Running unit tests

Unit tests can be run from the source folder using pytest.

pytest

This will run all the tests.

To get a detailed report of test coverage you can use following command

pytest --cov=lobsterpy --cov-report term-missing --cov-append

If you feel test execution takes too long locally, you can speedup the execution using pytest-xdist. Install this in library in your environment using

pip install pytest-xdist

Once installed, you can now use multiple processors to run your tests. For example, if you want to use 8 processors to run tests in parallel, run

pytest -n 8

We rely on pytest-split to run tests in parallel on github workflow, thus it is necessary to update the test-durations files in the repository, incase you add new tests. To generate this file, use

pytest --cov=lobsterpy --cov-append --splits 1 --group 1 --durations-path ./tests/test_data/.pytest-split-durations --store-durations

Building the documentation locally

The atomate2 documentation can be built using the sphinx package.

The docs can be built to the _build directory:

sphinx-build -W docs _build