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Clean up README.md & update authorship
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* Now that many people has contributed to the code, it is more fair to
  set the author to `The AiiDA team` instead of few persons

* Add citations to papers
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qiaojunfeng committed Nov 23, 2023
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39 changes: 28 additions & 11 deletions README.md
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# aiida-wannier90-workflows

Advanced AiiDA workflows for automated Wannierisation.
# `aiida-wannier90-workflows`

| | |
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Expand All @@ -9,15 +7,10 @@ Advanced AiiDA workflows for automated Wannierisation.
|Build status| [![Build Status](https://github.com/aiidateam/aiida-wannier90-workflows/actions/workflows/ci.yml/badge.svg)](https://github.com/aiidateam/aiida-wannier90-workflows/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/branch/main/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/tree/main) |
|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-wannier90-workflows.svg?style=flat)](https://pypistats.org/packages/aiida-wannier90-workflows) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-wannier90-workflows.svg)](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 following articles

* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari,
*Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, arXiv:2303.07877;
<https://arxiv.org/abs/2303.07877>, <https://archive.materialscloud.org/record/2023.44>.
* 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>.
The protocol for automating the construction of Wannier functions is discussed
in the articles listed in the [Support and citations](#support-and-citations).

## Installation

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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>
6 changes: 1 addition & 5 deletions pyproject.toml
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Expand Up @@ -8,11 +8,7 @@ build-backend = "flit_core.buildapi"
name = "aiida-wannier90-workflows"
dynamic = ["version"] # read from aiida_wannier90_workflows/__init__.py
description = "Advanced AiiDA workflows for Wannier90"
authors = [
{ name = "Junfeng Qiao" },
{ name = "Antimo Marrazzo" },
{ name = "Giovanni Pizzi" }
]
authors = [{name = 'The AiiDA team', email = 'developers@aiida.net'}]
readme = "README.md"
license = { file = "LICENSE" }
classifiers = [
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