https://github.com/qiaojunfeng/aiida-skeaf
AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code
https://github.com/qiaojunfeng/aiida-skeaf
aiida skeaf
Last synced: 2 months ago
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AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code
- Host: GitHub
- URL: https://github.com/qiaojunfeng/aiida-skeaf
- Owner: qiaojunfeng
- License: mit
- Created: 2022-02-28T14:18:22.000Z (about 3 years ago)
- Default Branch: main
- Last Pushed: 2024-07-09T14:39:11.000Z (11 months ago)
- Last Synced: 2025-02-05T11:52:51.202Z (4 months ago)
- Topics: aiida, skeaf
- Language: Python
- Homepage: https://aiida-skeaf.readthedocs.io/en/latest/
- Size: 5.2 MB
- Stars: 0
- Watchers: 2
- Forks: 1
- Open Issues: 3
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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# 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/qiaojunfeng/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
## Contact
[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