From 8dceb94e8d29375d02edf9eecf9d20e198d15ff3 Mon Sep 17 00:00:00 2001 From: CoprDistGit Date: Mon, 15 May 2023 04:46:36 +0000 Subject: automatic import of python-aiida-kkr --- python-aiida-kkr.spec | 288 ++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 288 insertions(+) create mode 100644 python-aiida-kkr.spec (limited to 'python-aiida-kkr.spec') diff --git a/python-aiida-kkr.spec b/python-aiida-kkr.spec new file mode 100644 index 0000000..07fc508 --- /dev/null +++ b/python-aiida-kkr.spec @@ -0,0 +1,288 @@ +%global _empty_manifest_terminate_build 0 +Name: python-aiida-kkr +Version: 2.0.0 +Release: 1 +Summary: AiiDA plugin for the JuKKR codes +License: MIT License +URL: https://github.com/JuDFTteam/aiida-kkr +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/a6/77/e798e85347d0db103a5246684373e7a0120a171afdf3b61b7c6b7c63263e/aiida-kkr-2.0.0.tar.gz +BuildArch: noarch + + +%description +[![aiida-core](https://img.shields.io/badge/AiiDA->=v3.0.0,<3.0.0-1f425f.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D)](https://www.aiida.net/) +[![Documentation Status](https://readthedocs.org/projects/aiida-kkr/badge/?version=latest)](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest) +[![Build status](https://github.com/JuDFTteam/aiida-kkr/actions/workflows/ci.yml/badge.svg)](https://github.com/JuDFTteam/aiida-kkr/actions) +[![codecov](https://codecov.io/gh/JuDFTteam/aiida-kkr/branch/develop/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/aiida-kkr) +[![MIT license](http://img.shields.io/badge/license-MIT-brightgreen.svg)](http://opensource.org/licenses/MIT) +[![GitHub version](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr.svg)](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr) +[![PyPI version](https://badge.fury.io/py/aiida-kkr.svg)](https://badge.fury.io/py/aiida-kkr) +[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3628251.svg)](https://doi.org/10.5281/zenodo.3628251) + + + +# 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 guide 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. + + +%package -n python3-aiida-kkr +Summary: AiiDA plugin for the JuKKR codes +Provides: python-aiida-kkr +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-aiida-kkr +[![aiida-core](https://img.shields.io/badge/AiiDA->=v3.0.0,<3.0.0-1f425f.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D)](https://www.aiida.net/) +[![Documentation Status](https://readthedocs.org/projects/aiida-kkr/badge/?version=latest)](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest) +[![Build status](https://github.com/JuDFTteam/aiida-kkr/actions/workflows/ci.yml/badge.svg)](https://github.com/JuDFTteam/aiida-kkr/actions) +[![codecov](https://codecov.io/gh/JuDFTteam/aiida-kkr/branch/develop/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/aiida-kkr) +[![MIT license](http://img.shields.io/badge/license-MIT-brightgreen.svg)](http://opensource.org/licenses/MIT) +[![GitHub version](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr.svg)](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr) +[![PyPI version](https://badge.fury.io/py/aiida-kkr.svg)](https://badge.fury.io/py/aiida-kkr) +[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3628251.svg)](https://doi.org/10.5281/zenodo.3628251) + + + +# 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 guide 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. + + +%package help +Summary: Development documents and examples for aiida-kkr +Provides: python3-aiida-kkr-doc +%description help +[![aiida-core](https://img.shields.io/badge/AiiDA->=v3.0.0,<3.0.0-1f425f.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D)](https://www.aiida.net/) +[![Documentation Status](https://readthedocs.org/projects/aiida-kkr/badge/?version=latest)](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest) +[![Build status](https://github.com/JuDFTteam/aiida-kkr/actions/workflows/ci.yml/badge.svg)](https://github.com/JuDFTteam/aiida-kkr/actions) +[![codecov](https://codecov.io/gh/JuDFTteam/aiida-kkr/branch/develop/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/aiida-kkr) +[![MIT license](http://img.shields.io/badge/license-MIT-brightgreen.svg)](http://opensource.org/licenses/MIT) +[![GitHub version](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr.svg)](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr) +[![PyPI version](https://badge.fury.io/py/aiida-kkr.svg)](https://badge.fury.io/py/aiida-kkr) +[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3628251.svg)](https://doi.org/10.5281/zenodo.3628251) + + + +# 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 guide 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. + + +%prep +%autosetup -n aiida-kkr-2.0.0 + +%build +%py3_build + +%install +%py3_install +install -d -m755 %{buildroot}/%{_pkgdocdir} +if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi +if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi +if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi +if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi +pushd %{buildroot} +if [ -d usr/lib ]; then + find usr/lib -type f -printf "/%h/%f\n" >> filelist.lst +fi +if [ -d usr/lib64 ]; then + find usr/lib64 -type f -printf "/%h/%f\n" >> filelist.lst +fi +if [ -d usr/bin ]; then + find usr/bin -type f -printf "/%h/%f\n" >> filelist.lst +fi +if [ -d usr/sbin ]; then + find usr/sbin -type f -printf "/%h/%f\n" >> filelist.lst +fi +touch doclist.lst +if [ -d usr/share/man ]; then + find usr/share/man -type f -printf "/%h/%f.gz\n" >> doclist.lst +fi +popd +mv %{buildroot}/filelist.lst . +mv %{buildroot}/doclist.lst . + +%files -n python3-aiida-kkr -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Mon May 15 2023 Python_Bot - 2.0.0-1 +- Package Spec generated -- cgit v1.2.3