aiida-yambo-wannier90 0.1.0b0

Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo

aiida-yambo-wannier90

Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo

Features

• Wannier interpolation of GW band structure

Repository contents

• examples/: An example of how to submit workflows using this plugin

Installation

pip install aiida-yambo-wannier90
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.workflows  # should now show the workflows in the 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

Development

git clone https://github.com/aiidaplugins/aiida-yambo-wannier90 .
cd aiida-yambo-wannier90
pip install --upgrade pip
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

License

MIT