AiiDAlab CIF2J

AiiDAlab UI app for the aiida-cif2j workflows, maintained by the Ada Lovelace Centre (ALC). Given a CIF/MCIF structure, the app walks through configuring and submitting the WannierTB2JWorkChain: a Quantum ESPRESSO SCF/NSCF calculation, Wannierisation via Wannier90, and a TB2J calculation of the resulting magnetic exchange interactions.

The app is in early development; input and contributions are welcome. Full documentation can be found at https://stfc.github.io/aiidalab-cif2j/.

Usage

This plugin is hosted on the AiiDAlab plugin registry and can be installed via the AiiDAlab plugin management UI page from within the AiiDAlab application interface. Instructions for how to run AiiDAlab itself can be found in its documentation.

Running the underlying workflow additionally requires:

• A configured AiiDA profile and computer, with codes installed for pw.x, pw2wannier90.x, wannier90.x and TB2J (see the Setup Resources page within the app).
• The aiida-cif2j plugin, installed automatically as a dependency of this app.
• aiida-wannier90 and aiida-wannier90-workflows, neither of which is published on PyPI and so can't be declared as regular dependencies. They are installed automatically from GitHub, via aiida-cif2j's own cif2j wannier90 install command, by this app's post_install script, which AiiDAlab runs after installing the app.

For Developers

Style Checking

This package uses pre-commit hooks to check for style consistency, to use these the pre-commit tool is required. This can be installed alongside the base package by running,

pip install .[dev]

or separately via,

pip install pre-commit

Once installed run,

pre-commit install

in the base repository to enable the pre-commit hooks. This will now run style and formatting checks on every commit.

Testing

This package uses pytest to run all unit tests which is included in the [dev] optional package dependencies. Once installed it can be run from the project root directory. The CI workflows are configured to ensure all tests pass before a pull request can be accepted into the main repository.

pytest --cov=aiidalab_cif2j

Documentation

The documentation, including a User Guide and an API reference, is built using sphinx. The source for which is contained in the docs/ directory. All required packages can be installed alongside the core package via,

pip install .[docs]

and then the documentation can be built using sphinx-build,

sphinx-build -b html docs/source/ docs/build/html

from the root directory.

License

BSD 3-Clause License

Funding

Contributors to this project were funded by