Metadata-Version: 2.4
Name: aiida-skeaf
Version: 0.1.0
Summary: AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code
Keywords: aiida,plugin
Author-email: Junfeng Qiao <qiaojunfeng@outlook.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
License-File: LICENSE
Requires-Dist: aiida-core>=1.6.4,<3
Requires-Dist: aiida-wannier90-workflows>=2.1.0
Requires-Dist: voluptuous
Requires-Dist: matplotlib ; extra == "analysis"
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>=2.5.0,<2.9 ; 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"
Requires-Dist: pytest-regressions ; extra == "testing"
Project-URL: Source, https://github.com/aiidaplugins/aiida-skeaf
Provides-Extra: analysis
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

[![Build Status][ci-badge]][ci-link]
[![Coverage Status][cov-badge]][cov-link]
[![Docs status][docs-badge]][docs-link]
[![PyPI version][pypi-badge]][pypi-link]

# aiida-skeaf

AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code.

## Installation

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


## Usage

Here goes a [complete example](examples/example_01.py) of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:
```shell
verdi daemon start     # make sure the daemon is running
cd examples
./example_01.py        # run test calculation
verdi process list -a  # check record of calculation
```

An exemplary `verdi node show`:
```
Property     Value
-----------  ------------------------------------
type         SkeafCalculation
state        Finished [0]
pk           137264
uuid         92d3ff92-9ab4-4828-9794-4172d7dcad50
label
description
ctime        2022-03-01 19:12:16.157988+00:00
mtime        2022-03-01 19:13:28.369793+00:00
computer     [2] localhost

Inputs          PK  Type
----------  ------  ----------
bxsf        137262  RemoteData
code        137230  Code
parameters  137263  Dict

Outputs                PK  Type
-----------------  ------  ----------
frequency          137268  ArrayData
output_parameters  137267  Dict
remote_folder      137265  RemoteData
retrieved          137266  FolderData
```

A frequency vs angle plot can be found in [examples/results/example_01.png](examples/results/example_01.png)

## Development

```shell
git clone https://github.com/aiidaplugins/aiida-skeaf .
cd aiida-skeaf
pip install flit
flit install -s .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests
```

See the [developer guide](http://aiida-skeaf.readthedocs.io/en/latest/developer_guide/index.html) for more information.

## License

MIT

[ci-badge]: https://github.com/qiaojunfeng/aiida-skeaf/workflows/ci/badge.svg?branch=master
[ci-link]: https://github.com/qiaojunfeng/aiida-skeaf/actions
[cov-badge]: https://coveralls.io/repos/github/qiaojunfeng/aiida-skeaf/badge.svg?branch=master
[cov-link]: https://coveralls.io/github/qiaojunfeng/aiida-skeaf?branch=master
[docs-badge]: https://readthedocs.org/projects/aiida-skeaf/badge
[docs-link]: http://aiida-skeaf.readthedocs.io/
[pypi-badge]: https://badge.fury.io/py/aiida-skeaf.svg
[pypi-link]: https://badge.fury.io/py/aiida-skeaf

