%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
[![Build Status](https://travis-ci.org/yakutovicha/aiida-raspa.svg?branch=develop)](https://travis-ci.org/yakutovicha/aiida-raspa)
[![Coverage Status](https://coveralls.io/repos/github/yakutovicha/aiida-raspa/badge.svg?branch=develop)](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop)
[![PyPI version](https://badge.fury.io/py/aiida-raspa.svg)](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
[![Build Status](https://travis-ci.org/yakutovicha/aiida-raspa.svg?branch=develop)](https://travis-ci.org/yakutovicha/aiida-raspa)
[![Coverage Status](https://coveralls.io/repos/github/yakutovicha/aiida-raspa/badge.svg?branch=develop)](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop)
[![PyPI version](https://badge.fury.io/py/aiida-raspa.svg)](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
[![Build Status](https://travis-ci.org/yakutovicha/aiida-raspa.svg?branch=develop)](https://travis-ci.org/yakutovicha/aiida-raspa)
[![Coverage Status](https://coveralls.io/repos/github/yakutovicha/aiida-raspa/badge.svg?branch=develop)](https://coveralls.io/github/yakutovicha/aiida-raspa?branch=develop)
[![PyPI version](https://badge.fury.io/py/aiida-raspa.svg)](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