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author | CoprDistGit <infra@openeuler.org> | 2023-06-20 08:11:13 +0000 |
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committer | CoprDistGit <infra@openeuler.org> | 2023-06-20 08:11:13 +0000 |
commit | 7bab3b8a52e9e86e57b74212f967ae96ae791893 (patch) | |
tree | 77a2d8cefde0c6e3e7820f0cd171e4ae994f8905 | |
parent | d4048dc4efb6db5f90f7c880a9cbe1e471c8df6a (diff) |
automatic import of python-aiida-raspaopeneuler20.03
-rw-r--r-- | .gitignore | 1 | ||||
-rw-r--r-- | python-aiida-raspa.spec | 261 | ||||
-rw-r--r-- | sources | 1 |
3 files changed, 263 insertions, 0 deletions
@@ -0,0 +1 @@ +/aiida-raspa-1.2.0.tar.gz diff --git a/python-aiida-raspa.spec b/python-aiida-raspa.spec new file mode 100644 index 0000000..7ae3106 --- /dev/null +++ b/python-aiida-raspa.spec @@ -0,0 +1,261 @@ +%global _empty_manifest_terminate_build 0 +Name: python-aiida-raspa +Version: 1.2.0 +Release: 1 +Summary: AiiDA plugin for RASPA code +License: MIT License +URL: https://github.com/yakutovicha/aiida-raspa +Source0: https://mirrors.aliyun.com/pypi/web/packages/a6/8c/7db83e509bab036aca07f6e60906fd6d5e72544f7fdafd3ff808394edda1/aiida-raspa-1.2.0.tar.gz +BuildArch: noarch + + +%description +[](https://travis-ci.org/yakutovicha/aiida-raspa) +[](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop) +[](https://badge.fury.io/py/aiida-raspa) + +# AiiDA RASPA +[AiiDA](http://www.aiida.net/) plugin for [RASPA2](https://github.com/iRASPA/RASPA2). + +Designed to work with with RASPA 2.0.37 or later. + +# Documentation +The documentation for this package can be found on [Read the Docs](https://aiida-raspa.readthedocs.io/en/latest/). + + +# Installation +If you use ``pip``, you can install it as: +``` +pip install aiida-raspa +``` + +If you want to install the plugin in an editable mode, run: +``` +git clone https://github.com/yakutovicha/aiida-raspa +cd aiida-raspa +pip install -e . # Also installs aiida, if missing (but not postgres/rabbitmq). +``` + +In case the plugin does not appear in the output of `verdi plugin list aiida.calculations`, +run `reentry scan` and try again. + + +# Examples +See `examples` folder for complete examples of setting up a calculation or a work chain. + +## Simple calculation +```shell +cd examples/simple_calculations +verdi run example_base.py <code_label> --submit # Submit example calculation. +verdi process list -a -p1 # Check status of calculation. +``` + +## Work chain +```shell +cd examples/workchains +verdi run example_base_restart_timeout.py <code_label> # Submit test calculation. +verdi process list -a -p1 # Check status of the work chain. +``` + + +# License +MIT + +# Contact +yakutovicha@gmail.com + + +# Acknowledgements +This work is supported by: +* the [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) funded by the [Swiss National Science Foundation](http://www.snf.ch/en); +* the [MaX European Centre of Excellence](http://www.max-centre.eu/) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598; +* the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities). + +<img src="miscellaneous/logos/MARVEL.png" alt="MARVEL" style="padding:10px;" width="150"/> +<img src="miscellaneous/logos/MaX.png" alt="MaX" style="padding:10px;" width="250"/> +<img src="miscellaneous/logos/swissuniversities.png" alt="swissuniversities" style="padding:10px;" width="250"/> + +%package -n python3-aiida-raspa +Summary: AiiDA plugin for RASPA code +Provides: python-aiida-raspa +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-aiida-raspa +[](https://travis-ci.org/yakutovicha/aiida-raspa) +[](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop) +[](https://badge.fury.io/py/aiida-raspa) + +# AiiDA RASPA +[AiiDA](http://www.aiida.net/) plugin for [RASPA2](https://github.com/iRASPA/RASPA2). + +Designed to work with with RASPA 2.0.37 or later. + +# Documentation +The documentation for this package can be found on [Read the Docs](https://aiida-raspa.readthedocs.io/en/latest/). + + +# Installation +If you use ``pip``, you can install it as: +``` +pip install aiida-raspa +``` + +If you want to install the plugin in an editable mode, run: +``` +git clone https://github.com/yakutovicha/aiida-raspa +cd aiida-raspa +pip install -e . # Also installs aiida, if missing (but not postgres/rabbitmq). +``` + +In case the plugin does not appear in the output of `verdi plugin list aiida.calculations`, +run `reentry scan` and try again. + + +# Examples +See `examples` folder for complete examples of setting up a calculation or a work chain. + +## Simple calculation +```shell +cd examples/simple_calculations +verdi run example_base.py <code_label> --submit # Submit example calculation. +verdi process list -a -p1 # Check status of calculation. +``` + +## Work chain +```shell +cd examples/workchains +verdi run example_base_restart_timeout.py <code_label> # Submit test calculation. +verdi process list -a -p1 # Check status of the work chain. +``` + + +# License +MIT + +# Contact +yakutovicha@gmail.com + + +# Acknowledgements +This work is supported by: +* the [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) funded by the [Swiss National Science Foundation](http://www.snf.ch/en); +* the [MaX European Centre of Excellence](http://www.max-centre.eu/) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598; +* the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities). + +<img src="miscellaneous/logos/MARVEL.png" alt="MARVEL" style="padding:10px;" width="150"/> +<img src="miscellaneous/logos/MaX.png" alt="MaX" style="padding:10px;" width="250"/> +<img src="miscellaneous/logos/swissuniversities.png" alt="swissuniversities" style="padding:10px;" width="250"/> + +%package help +Summary: Development documents and examples for aiida-raspa +Provides: python3-aiida-raspa-doc +%description help +[](https://travis-ci.org/yakutovicha/aiida-raspa) +[](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop) +[](https://badge.fury.io/py/aiida-raspa) + +# AiiDA RASPA +[AiiDA](http://www.aiida.net/) plugin for [RASPA2](https://github.com/iRASPA/RASPA2). + +Designed to work with with RASPA 2.0.37 or later. + +# Documentation +The documentation for this package can be found on [Read the Docs](https://aiida-raspa.readthedocs.io/en/latest/). + + +# Installation +If you use ``pip``, you can install it as: +``` +pip install aiida-raspa +``` + +If you want to install the plugin in an editable mode, run: +``` +git clone https://github.com/yakutovicha/aiida-raspa +cd aiida-raspa +pip install -e . # Also installs aiida, if missing (but not postgres/rabbitmq). +``` + +In case the plugin does not appear in the output of `verdi plugin list aiida.calculations`, +run `reentry scan` and try again. + + +# Examples +See `examples` folder for complete examples of setting up a calculation or a work chain. + +## Simple calculation +```shell +cd examples/simple_calculations +verdi run example_base.py <code_label> --submit # Submit example calculation. +verdi process list -a -p1 # Check status of calculation. +``` + +## Work chain +```shell +cd examples/workchains +verdi run example_base_restart_timeout.py <code_label> # Submit test calculation. +verdi process list -a -p1 # Check status of the work chain. +``` + + +# License +MIT + +# Contact +yakutovicha@gmail.com + + +# Acknowledgements +This work is supported by: +* the [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) funded by the [Swiss National Science Foundation](http://www.snf.ch/en); +* the [MaX European Centre of Excellence](http://www.max-centre.eu/) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598; +* the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities). + +<img src="miscellaneous/logos/MARVEL.png" alt="MARVEL" style="padding:10px;" width="150"/> +<img src="miscellaneous/logos/MaX.png" alt="MaX" style="padding:10px;" width="250"/> +<img src="miscellaneous/logos/swissuniversities.png" alt="swissuniversities" style="padding:10px;" width="250"/> + +%prep +%autosetup -n aiida-raspa-1.2.0 + +%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-raspa -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Tue Jun 20 2023 Python_Bot <Python_Bot@openeuler.org> - 1.2.0-1 +- Package Spec generated @@ -0,0 +1 @@ +846a64c0a3fff36bcfceab3883843a37 aiida-raspa-1.2.0.tar.gz |