| Name | aiida-skeaf JSON |
| Version |
0.1.0
JSON |
| download |
| home_page | None |
| Summary | AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code |
| upload_time | 2025-08-21 19:16:38 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.7 |
| license | None |
| keywords |
aiida
plugin
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
[![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
Raw data
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