Developer Guide

This is a guide for internal development of aiida-lammps

Coding Style Requirements

The code is formatted and linted using pre-commit, which runs in an isolated, virtual environment:

pip install pre-commit
pre-commit run --all

or to automate runs, triggered before each commit:

pre-commit install

To avoid problems arising from different configurations in virtual environments, one can also use tox to run the pre-commit command inside a clean virtual environment. This can be done in the following manner

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

Testing

The test suite can be run in an isolated, virtual environment using tox (see [tool.tox] in pyproject.toml):

pip install tox
tox -e 3.9-aiida_lammps

or directly:

pip install .[tests]
pytest -v

The tests require that both PostgreSQL and RabbitMQ are running. If you wish to run an isolated RabbitMQ instance, see the docker-compose.yml file in the repo.

Some tests require that a lammps executable be present.

The easiest way to achieve this is to use Conda:

conda install lammps==2019.06.05
# this will install lmp_serial and lmp_mpi

You can specify a different executable name for LAMMPS with:

tox -e 3.9-aiida_lammps -- --lammps-exec lmp_exec

To output the results of calcjob executions to a specific directory:

pytest --lammps-workdir "test_workdir"

Documentation

To run a full docs build:

tox -e docs-clean

or to re-build from the current documentation:

$ tox -e docs-update