Metadata-Version: 2.1
Name: aiida-bigdft
Version: 0.3.0
Summary: Translation layer for AiiDA-PyBigDFT
Keywords: aiida,plugin
Author-email: Louis Beal <louis.j.beal@gmail.com>
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Requires-Dist: aiida-core>=1.6.3,<3
Requires-Dist: voluptuous
Requires-Dist: PyBigDFT
Requires-Dist: ase
Requires-Dist: click
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive ; extra == "docs"
Requires-Dist: furo ; extra == "docs"
Requires-Dist: markupsafe<2.1 ; extra == "docs"
Requires-Dist: pre-commit~=2.2 ; extra == "pre-commit"
Requires-Dist: pylint~=2.15.10 ; extra == "pre-commit"
Requires-Dist: pgtest~=1.3.1 ; extra == "testing"
Requires-Dist: wheel~=0.31 ; extra == "testing"
Requires-Dist: coverage[toml] ; extra == "testing"
Requires-Dist: pytest~=6.0 ; extra == "testing"
Requires-Dist: pytest-cov ; extra == "testing"
Project-URL: Source, https://github.com/ljbeal/aiida-bigdft
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

# aiida-bigdft

Translation layer for AiiDA-PyBigDFT

## Installation

```shell
pip install aiida-bigdft
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calculation plugins
```

## Requirements

- A functioning BigDFT installation
- A copy of `bigdft.py` (Available in later versions of BigDFT, but also in this repository at `bigdft/bigdft.py`)

When setting up the BigDFT code, ensure that the executable is set to the `bigdft.py` script.

It is also important to source the `install/bin/bigdftvars.sh` script in your prepend.

```shell
# aiida code prepend

source ${BIGDFT_BUILD_DIR}/install/bin/bigdftvars.sh
```

Where BIGDFT_BUILD_DIR is the directory in which BigDFT was built.


## Usage

To see how calculations can be submitted, see the examples directory:

```shell
verdi daemon start     # make sure the daemon is running
cd examples
verdi run examples/example_01.py        # run test calculation
verdi process list -a  # check record of calculation
```

The plugin also includes verdi commands to inspect its data types:
```shell
verdi data bigdft list
verdi data bigdft export <PK>
```

## WorkChains

The included workchains use the `namespace` format, so inputs should be placed under the
`bigdft` namespace when launching a workchain

## License

MIT
## Contact

bigdft-developers@lists.launchpad.net

