# aiidalab-qe-wannier90
A plugin for running Wannier calculations inside the AiiDAlab Quantum ESPRESSO App.
## Features
- **Band structure comparison** with DFT bands.
- With predefined protocols (`moderate`, `precise`, `fast`).
- **Optional real-space Wannier functions** (3D visualization) with the atomic structure.
<img src="docs/source/_static/images/overview.png" width="800px"/>
<!-- <img src="docs/source/_static/images/qeapp-wannier90-wf.gif" width="100%"/> -->
## Usage
Run Wannier calculations via the AiiDAlab QE App GUI.
## Compile Wanntier90
This plugin requires the Wannier90 code from the latest source code from the [Wannier90 GitHub repository](https://github.com/wannier-developers/wannier90).
To compile Wannier90, follow the instructions below:
```bash
git clone https://github.com/wannier-developers/wannier90.git
cd wannier90
sudo apt update
sudo apt install gfortran libblas-dev liblapack-dev
cp config/make.inc.gfort make.inc
make wannier
```
validate the installation by running the following command:
```bash
./wannier90.x -h
```
## Isosurface
I used PythonJob to calculate the isosurface of the wannier function, and save the mesh data as AiiDA output node, then visualize the isosurface using the `weas-widget`. This avoids the need to download and save the large density file.
- density file (xsf format), 9.2 Mb
- mesh data, 0.00026 Mb
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"description": "# aiidalab-qe-wannier90\n\nA plugin for running Wannier calculations inside the AiiDAlab Quantum ESPRESSO App.\n\n## Features\n\n- **Band structure comparison** with DFT bands.\n- With predefined protocols (`moderate`, `precise`, `fast`).\n- **Optional real-space Wannier functions** (3D visualization) with the atomic structure.\n\n<img src=\"docs/source/_static/images/overview.png\" width=\"800px\"/>\n\n\n<!-- <img src=\"docs/source/_static/images/qeapp-wannier90-wf.gif\" width=\"100%\"/> -->\n\n\n## Usage\nRun Wannier calculations via the AiiDAlab QE App GUI.\n\n\n\n## Compile Wanntier90\n\nThis plugin requires the Wannier90 code from the latest source code from the [Wannier90 GitHub repository](https://github.com/wannier-developers/wannier90).\n\nTo compile Wannier90, follow the instructions below:\n\n```bash\ngit clone https://github.com/wannier-developers/wannier90.git\ncd wannier90\nsudo apt update\nsudo apt install gfortran libblas-dev liblapack-dev\ncp config/make.inc.gfort make.inc\nmake wannier\n```\n\n\nvalidate the installation by running the following command:\n\n```bash\n./wannier90.x -h\n```\n\n\n\n## Isosurface\n\nI used PythonJob to calculate the isosurface of the wannier function, and save the mesh data as AiiDA output node, then visualize the isosurface using the `weas-widget`. This avoids the need to download and save the large density file.\n\n- density file (xsf format), 9.2 Mb\n- mesh data, 0.00026 Mb\n\n",
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