aiida-yambo-wannier90 0.1.0b0
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Description:
aiidayambowannier90 0.1.0b0
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
License:
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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