aiida-skeaf

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

Installation

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 of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:

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

Development

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 for more information.

License

MIT

Contact

qiaojunfeng@outlook.com