aiida-yambo-wannier90

插件，用于将Wannier90插值与Yambo计算的GW修正相结合

功能

• GW能带结构的Wannier插值

仓库内容

• examples/: 使用此插件提交工作流的示例

安装

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

用法

这里是一个使用此插件提交测试计算的完整示例。

如何提交计算的快速演示

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

开发

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

许可

MIT