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@@ -0,0 +1 @@ +/aiida-kkr-2.0.0.tar.gz 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 +[](https://www.aiida.net/) +[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest) +[](https://github.com/JuDFTteam/aiida-kkr/actions) +[](https://codecov.io/gh/JuDFTteam/aiida-kkr) +[](http://opensource.org/licenses/MIT) +[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr) +[](https://badge.fury.io/py/aiida-kkr) +[](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 +[](https://www.aiida.net/) +[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest) +[](https://github.com/JuDFTteam/aiida-kkr/actions) +[](https://codecov.io/gh/JuDFTteam/aiida-kkr) +[](http://opensource.org/licenses/MIT) +[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr) +[](https://badge.fury.io/py/aiida-kkr) +[](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 +[](https://www.aiida.net/) +[](https://aiida-kkr.readthedocs.io/en/latest/?badge=latest) +[](https://github.com/JuDFTteam/aiida-kkr/actions) +[](https://codecov.io/gh/JuDFTteam/aiida-kkr) +[](http://opensource.org/licenses/MIT) +[](https://badge.fury.io/gh/JuDFTteam%2Faiida-kkr) +[](https://badge.fury.io/py/aiida-kkr) +[](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 <Python_Bot@openeuler.org> - 2.0.0-1 +- Package Spec generated @@ -0,0 +1 @@ +0c76249d49af80a1032da67124c5656f aiida-kkr-2.0.0.tar.gz |