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# aiida-kkr
[AiiDA](https://aiida.net) plugin for the [Jülich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.
## Features
* KKR calculations for bulk and interfaces
* treatment of alloys using VCA or CPA
* self-consistency, DOS and bandstructure calculations
* extraction of magnetic exchange coupling parameters (*J_ij*, *D_ij*)
* impurity embedding solving the Dyson equation
## How to cite
If you use this plugin please cite:
> [Rüßmann, P., Bertoldo, F. & Blügel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. *npj Comput Mater* **7**, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5](https://doi.org/10.1038/s41524-020-00482-5)
The ArXiv preprint can be found here:
> [Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, *The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator*, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)](https://arxiv.org/abs/2003.08315)
# Installation
```shell
$ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org)
$ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida
# setupt aiida if this was not done already:
$ verdi quicksetup # better to set up a new profile
$ verdi calculation plugins # should now show kkr.* entrypoints
```
To install the developer version download the repository and install the downloaded version (see `setup.json` for a list of optional packages that are installed with the extras given in `[]`)
```shell
$ git clone https://github.com/JuDFTteam/aiida-kkr.git
$ pip install -e aiida-kkr[testing,devtools,docs]
$ reentry scan -r aiida
```
## Remarks about dependencies and extras
- The `aiida-kkr` plugin uses the `ase` and `pymatgen` packages for structure conversions.
- For `aiida-core>=1.5,<1.6` make sure to use the requirements specified in `requirements_aiida-core_1.5.txt` (use `pip install -r requirements_aiida-core_1.5.txt aiida-kkr` for the installation to overwrite the aiida-core dependency).
- Other extras that can be optionally installed with `aiida-kkr` are
* `pre-commit` which installes the pre-commit hooks that allow style (`yapf`) and static code checking (`pylint`)
* `testing` which installs `pytest` and all extension used in the tests
* `docs` which installs `Sphinx` to build the documentation
* `devtools` which installs tools that might be helpful during development
# Usage and Documentation
* see http://aiida-kkr.readthedocs.io for user's and developer's guides and API reference
* check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
# Contributing
Thank you for your interest in contributing to aiida-kkr.
Check out our [contributing guide](CONTRIBUTING.md) for some information.
# Releasing new versions
To create a new release follow these steps:
- finish your development and merge it into the `develop` branch
- update documentation
- update / fix tests
- bump version numbers (in files `aiida_kkr/__init__.py`, `pyproject.toml`, `.bumpversion.cfg`)
- merge changes from `develop` back into `master` and create a tag for the new version number (this triggers publication to pypi)
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"description": "[](https://www.aiida.net/)\n[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest)\n[](https://github.com/JuDFTteam/aiida-kkr/actions)\n[](https://codecov.io/gh/JuDFTteam/aiida-kkr)\n[](http://opensource.org/licenses/MIT)\n[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr)\n[](https://badge.fury.io/py/aiida-kkr)\n[](https://doi.org/10.5281/zenodo.3628250)\n\n\n\n# aiida-kkr\n\n[AiiDA](https://aiida.net) plugin for the [J\u00fclich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.\n\n## Features\n\n* KKR calculations for bulk and interfaces\n* treatment of alloys using VCA or CPA\n* self-consistency, DOS and bandstructure calculations\n* extraction of magnetic exchange coupling parameters (*J_ij*, *D_ij*)\n* impurity embedding solving the Dyson equation\n\n\n## How to cite\n\nIf you use this plugin please cite:\n> [R\u00fc\u00dfmann, P., Bertoldo, F. & Bl\u00fcgel, S. The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. *npj Comput Mater* **7**, 13 (2021). https://doi.org/10.1038/s41524-020-00482-5](https://doi.org/10.1038/s41524-020-00482-5)\n\nThe ArXiv preprint can be found here:\n> [Philipp R\u00fc\u00dfmann, Fabian Bertoldo and Stefan Bl\u00fcgel, *The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator*, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)](https://arxiv.org/abs/2003.08315)\n\n\n# Installation\n\n```shell\n$ pip install aiida-kkr # install latest version of aiida-kkr (published on pypi.org)\n$ reentry scan -r aiida # update entry points, needed in order to find kkr.* entrypoints in aiida\n\n# setupt aiida if this was not done already:\n$ verdi quicksetup # better to set up a new profile\n$ verdi calculation plugins # should now show kkr.* entrypoints\n```\n\nTo install the developer version download the repository and install the downloaded version (see `setup.json` for a list of optional packages that are installed with the extras given in `[]`)\n\n```shell\n$ git clone https://github.com/JuDFTteam/aiida-kkr.git\n$ pip install -e aiida-kkr[testing,devtools,docs]\n$ reentry scan -r aiida\n```\n\n## Remarks about dependencies and extras\n\n- The `aiida-kkr` plugin uses the `ase` and `pymatgen` packages for structure conversions.\n- For `aiida-core>=1.5,<1.6` make sure to use the requirements specified in `requirements_aiida-core_1.5.txt` (use `pip install -r requirements_aiida-core_1.5.txt aiida-kkr` for the installation to overwrite the aiida-core dependency).\n- Other extras that can be optionally installed with `aiida-kkr` are\n * `pre-commit` which installes the pre-commit hooks that allow style (`yapf`) and static code checking (`pylint`)\n * `testing` which installs `pytest` and all extension used in the tests\n * `docs` which installs `Sphinx` to build the documentation\n * `devtools` which installs tools that might be helpful during development\n\n\n# Usage and Documentation\n\n* see http://aiida-kkr.readthedocs.io for user's and developer's guides and API reference\n* check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin\n\n# Contributing\n\nThank you for your interest in contributing to aiida-kkr.\nCheck out our [contributing guide](CONTRIBUTING.md) for some information.\n\n# Releasing new versions\n\nTo create a new release follow these steps:\n- finish your development and merge it into the `develop` branch\n- update documentation\n- update / fix tests\n- bump version numbers (in files `aiida_kkr/__init__.py`, `pyproject.toml`, `.bumpversion.cfg`)\n- merge changes from `develop` back into `master` and create a tag for the new version number (this triggers publication to pypi)\n",
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