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|
%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
|
