| Name | aiida-wannier90-workflows JSON |
| Version |
2.2.0
JSON |
| download |
| home_page | |
| Summary | Advanced AiiDA workflows for Wannier90 |
| upload_time | 2023-11-23 18:05:42 |
| maintainer | |
| docs_url | None |
| author | |
| requires_python | >=3.8 |
| license | |
| keywords |
aiida
plugin
wannier90
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
|
# `aiida-wannier90-workflows`
| | |
|-----|----------------------------------------------------------------------------|
|Latest release| [](https://badge.fury.io/py/aiida-wannier90-workflows) [](https://pypi.python.org/pypi/aiida-wannier90-workflows/) |
|Getting help| [](http://aiida-wannier90-workflows.readthedocs.io/) [](https://groups.google.com/forum/#!forum/aiidausers)
|Build status| [](https://github.com/aiidateam/aiida-wannier90-workflows/actions) [](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/tree/main) |
|Activity| [](https://pypistats.org/packages/aiida-wannier90-workflows) [](https://github.com/aiidateam/aiida-wannier90-workflows/pulse)
Advanced AiiDA workflows for automated Wannierisation.
The protocol for automating the construction of Wannier functions is discussed
in the articles listed in the [Support and citations](#support-and-citations).
## Installation
1. Install latest release by
```bash
pip install aiida-wannier90-workflows
```
2. Or install the development version by
```bash
git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
cd aiida-wannier90-workflows/
pip install -e .
```
## Examples
See the [examples](examples/) folder on how to use the workflows.
## Support and citations
If you find this package useful, please cite the following articles
* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
*Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, npj Computational Materials 9, 208 (2023)
* <https://arxiv.org/abs/2303.07877>
* <https://www.nature.com/articles/s41524-023-01146-w>
* <https://archive.materialscloud.org/record/2023.117>
* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
*Automated mixing of maximally localized Wannier functions into target manifolds*, npj Computational Materials 9, 206 (2023)
* <https://arxiv.org/abs/2306.00678>
* <https://www.nature.com/articles/s41524-023-01147-9>
* <https://archive.materialscloud.org/record/2023.86>
* Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi,
*Automated high-throughput Wannierisation*, npj Computational Materials 6, 66 (2020)
* <https://arxiv.org/abs/1909.00433>
* <https://www.nature.com/articles/s41524-020-0312-y>
* <https://doi.org/10.24435/materialscloud:2019.0044/v2>
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"description": "# `aiida-wannier90-workflows`\n\n| | |\n|-----|----------------------------------------------------------------------------|\n|Latest release| [](https://badge.fury.io/py/aiida-wannier90-workflows) [](https://pypi.python.org/pypi/aiida-wannier90-workflows/) |\n|Getting help| [](http://aiida-wannier90-workflows.readthedocs.io/) [](https://groups.google.com/forum/#!forum/aiidausers)\n|Build status| [](https://github.com/aiidateam/aiida-wannier90-workflows/actions) [](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/tree/main) |\n|Activity| [](https://pypistats.org/packages/aiida-wannier90-workflows) [](https://github.com/aiidateam/aiida-wannier90-workflows/pulse)\n\nAdvanced AiiDA workflows for automated Wannierisation.\n\nThe protocol for automating the construction of Wannier functions is discussed\nin the articles listed in the [Support and citations](#support-and-citations).\n\n## Installation\n\n1. Install latest release by\n\n ```bash\n pip install aiida-wannier90-workflows\n ```\n\n2. Or install the development version by\n\n ```bash\n git clone https://github.com/aiidateam/aiida-wannier90-workflows.git\n cd aiida-wannier90-workflows/\n pip install -e .\n ```\n\n## Examples\n\nSee the [examples](examples/) folder on how to use the workflows.\n\n## Support and citations\n\nIf you find this package useful, please cite the following articles\n\n* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,\n *Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, npj Computational Materials 9, 208 (2023)\n * <https://arxiv.org/abs/2303.07877>\n * <https://www.nature.com/articles/s41524-023-01146-w>\n * <https://archive.materialscloud.org/record/2023.117>\n* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,\n *Automated mixing of maximally localized Wannier functions into target manifolds*, npj Computational Materials 9, 206 (2023)\n * <https://arxiv.org/abs/2306.00678>\n * <https://www.nature.com/articles/s41524-023-01147-9>\n * <https://archive.materialscloud.org/record/2023.86>\n* Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi,\n *Automated high-throughput Wannierisation*, npj Computational Materials 6, 66 (2020)\n * <https://arxiv.org/abs/1909.00433>\n * <https://www.nature.com/articles/s41524-020-0312-y>\n * <https://doi.org/10.24435/materialscloud:2019.0044/v2>\n\n",
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