%global git 1

%global commit 7a9ac7414721b40d7d4eaf286b5ae6c18e28f325

%global shortcommit %(c=%{commit}; echo ${c:0:7})

%if 0%{?fedora} > 12 || 0%{?rhel} > 6

%global with_python3 1

%else

%{!?python_sitearch: %global python_sitearch %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib(1)")}

%endif

### TESTSUITE ###

# The testsuite currently fails only on the buildsystem, but works localy.

# So to easy enable/disable the testsuite, I introduce the following

#   variables:

#

# * MPICH:     if '1' enable mpich

# * OPENMPI:   if '1' enable openmpi

%global MPICH 0

%global OPENMPI 0

Name:           espresso

Version:        4.0

Release:        0.1.20170220git%{shortcommit}%{?dist}

Summary:        Extensible Simulation Package for Research on Soft matter

License:        GPLv3+

URL:            http://espressomd.org

%if %{git}

Source0:	https://github.com/%{name}md/%{name}/archive/%{commit}/%{name}-%{commit}.tar.gz

%else

Source0:        http://download.savannah.gnu.org/releases/espressomd/espresso-%{version}.tar.gz

%endif

# PATCH-FIX-UPSTREAM - 1042.patch -  allow user to override PYTHON_INSTDIR

Patch0:         https://patch-diff.githubusercontent.com/raw/espressomd/espresso/pull/1042.patch

BuildRequires:  cmake

BuildRequires:  Cython

BuildRequires:  fftw-devel

BuildRequires:  numpy

BuildRequires:  python-devel

BuildRequires:  boost-devel

BuildRequires:  mpich-devel

BuildRequires:  boost-mpich-devel

BuildRequires:  openmpi-devel

BuildRequires:  boost-openmpi-devel

Requires:       numpy

Requires:       %{name}-common = %{version}-%{release}

%description

ESPResSo can perform Molecular Dynamics simulations of bead-spring models

in various ensembles ((N,V,E), (N,V,T), and (N,p,T)).

ESPResSo contains a number of advanced algorithms, e.g.

    * DPD thermostat (for hydrodynamics)

    * P3M, MMM2D, MMM1D, ELC for electrostatic interactions

    * Lattice-Boltzmann for hydrodynamics

%package common

Summary:        Common files for %{name} packages

BuildArch:      noarch

Requires:       %{name}-common = %{version}-%{release}

%description common

ESPResSo can perform Molecular Dynamics simulations of bead-spring models

in various ensembles ((N,V,E), (N,V,T), and (N,p,T)).

ESPResSo contains a number of advanced algorithms, e.g.

    * DPD thermostat (for hydrodynamics)

    * P3M, MMM2D, MMM1D, ELC for electrostatic interactions

    * Lattice-Boltzmann for hydrodynamics

This package contains the license file and data files shared between the

subpackages of %{name}.

%package devel

Summary:        Development package for  %{name} packages

Requires:       python2-%{name}-openmpi = %{version}-%{release}

Requires:       python2-%{name}-mpich = %{version}-%{release}

%description devel

ESPResSo can perform Molecular Dynamics simulations of bead-spring models

in various ensembles ((N,V,E), (N,V,T), and (N,p,T)).

ESPResSo contains a number of advanced algorithms, e.g.

    * DPD thermostat (for hydrodynamics)

    * P3M, MMM2D, MMM1D, ELC for electrostatic interactions

    * Lattice-Boltzmann for hydrodynamics

This package contains the development libraries of %{name}.

%package -n python2-%{name}-openmpi

Requires:       %{name}-common = %{version}-%{release}

Summary:        Extensible Simulation Package for Research on Soft matter

Provides:       %{name}-openmpi = %{version}-%{release}

Obsoletes:      %{name}-openmpi < 3.3.0-12

%description -n python2-%{name}-openmpi

ESPResSo can perform Molecular Dynamics simulations of bead-spring models

in various ensembles ((N,V,E), (N,V,T), and (N,p,T)).

ESPResSo contains a number of advanced algorithms, e.g.

    * DPD thermostat (for hydrodynamics)

    * P3M, MMM2D, MMM1D, ELC for electrostatic interactions

    * Lattice-Boltzmann for hydrodynamics

This package contains %{name} compiled against Open MPI.

%package -n python2-%{name}-mpich

Requires:       %{name}-common = %{version}-%{release}

Summary:        Extensible Simulation Package for Research on Soft matter

Provides:       %{name}-mpich2 = %{version}-%{release}

Obsoletes:      %{name}-mpich2 < 3.1.1-3

Provides:       %{name}-mpich = %{version}-%{release}

Obsoletes:      %{name}-mpich < 3.3.0-12

%description -n python2-%{name}-mpich

ESPResSo can perform Molecular Dynamics simulations of bead-spring models

in various ensembles ((N,V,E), (N,V,T), and (N,p,T)).

ESPResSo contains a number of advanced algorithms, e.g.

    * DPD thermostat (for hydrodynamics)

    * P3M, MMM2D, MMM1D, ELC for electrostatic interactions

    * Lattice-Boltzmann for hydrodynamics

This package contains %{name} compiled against MPICH2.

%prep

%if %{git}

%setup -q -n espresso-%{commit}

%else

%setup -q

%endif

%patch0 -p1

find . -name "*.[ch]pp" -exec chmod -x {} \;

chmod -x AUTHORS COPYING README NEWS ChangeLog 

mkdir openmpi_build mpich_build

%build

%global defopts \\\

 -DWITH_PYTHON=ON \\\

 -DWITH_TESTS=ON \\\

 -DWITH_SCAFACOS=ON \\\

 -DCMAKE_SKIP_RPATH:BOOL=ON \\\

 -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON \\\

 -DINSTALL_PYPRESSO=OFF

# Build OpenMPI version

#see #756141 to understand why MPI_C_LIBRARIES needs to be set

%{_openmpi_load}

pushd openmpi_build

%{cmake} \

  %{defopts} \

  -DLIBDIR=${MPI_LIB} \

  -DPYTHON_INSTDIR=${MPI_PYTHON2_SITEARCH} \

  -DMPI_C_LIBRARIES=${MPI_LIB}/libmpi.so \

  ..

%make_build

popd

%{_openmpi_unload}

# Build mpich version

%{_mpich_load}

pushd mpich_build

%{cmake} \

  %{defopts} \

  -DLIBDIR=${MPI_LIB} \

  -DPYTHON_INSTDIR=${MPI_PYTHON2_SITEARCH} \

  -DMPI_C_LIBRARIES=${MPI_LIB}/libmpi.so \

  ..

%make_build

popd

%{_mpich_unload}

%install

# first install mpi files and move around because MPI_SUFFIX above doesn't

# work yet (will be fixed in a new version)

%{_openmpi_load}

pushd openmpi_build

%make_install

popd

%{_openmpi_unload}

%{_mpich_load}

pushd mpich_build

%make_install

popd

%{_mpich_unload}

find %{buildroot}%{_prefix} -name "*.so" -exec chmod +x {} \;

find %{buildroot}%{_prefix} -name "gen_pxiconfig" -exec chmod +x {} \;

%check

# test openmpi?

%if 0%{?OPENMPI}

%{_openmpi_load}

pushd openmpi_build

make check || cat testsuite/runtest.log || :

popd

%{_openmpi_unload}

%endif

# test mpich?

%if 0%{?MPICH}

%{_mpich_load}

pushd mpich_build

make check || cat testsuite/runtest.log || :

popd

%{_mpich_unload}

%endif

%files common

%doc AUTHORS README NEWS ChangeLog

%license COPYING

%files devel

%{_libdir}/*/lib/lib*.so

%files -n python2-%{name}-openmpi

%{_libdir}/openmpi/lib/lib*.so.*

%{python_sitearch}/openmpi/%{name}md

%files -n python2-%{name}-mpich

%{_libdir}/mpich/lib/lib*.so.*

%{python_sitearch}/mpich/%{name}md

%changelog

* Thu Feb 16 2017 Christoph Junghans <junghans@votca.org> - 4.0-0.1.20170220git7a9ac74

- Bump to version 4.0 git version

- Drop cypthon patch, incl. upstream

- Add 1042.patch from upstream

* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 3.3.0-11

- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild

* Fri Oct 21 2016 Orion Poplawski <orion@cora.nwra.com> - 3.3.0-10

- Rebuild for openmpi 2.0

* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 3.3.0-9

- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild

* Tue Sep 15 2015 Orion Poplawski <orion@cora.nwra.com> - 3.3.0-8

- Rebuild for openmpi 1.10.0

* Sat Aug 15 2015 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 3.3.0-7

- Rebuild for MPI provides

* Sun Jul 26 2015 Sandro Mani <manisandro@gmail.com> - 3.3.0-6

- Rebuild for RPM MPI Requires Provides Change

* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.0-5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild

* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 3.3.0-4

- Rebuilt for GCC 5 C++11 ABI change

* Thu Mar 12 2015 Thomas Spura <tomspur@fedoraproject.org> - 3.3.0-3

- Rebuild for changed mpich libraries

- Added patch for building with cython-0.22

- Remove group tag

* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.0-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild

* Mon Aug 11 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.3.0-1

- update to 3.3.0

* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.2.0-4

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild

* Wed May 28 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.2.0-3

- Rebuilt for https://fedoraproject.org/wiki/Changes/f21tcl86

* Sun May 25 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.2.0-2

- run autoreconf in %%build to support aarch64

* Sat May 24 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.2.0-1

- update to 3.2.0

* Wed May 21 2014 Jaroslav Å karvada <jskarvad@redhat.com> - 3.1.1-6

- Rebuilt for https://fedoraproject.org/wiki/Changes/f21tcl86

* Sat Feb 22 2014 Deji Akingunola <dakingun@gmail.com> - 3.1.1-5

- Rebuild for mpich-3.1

* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.1.1-4

- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild

* Sat Jul 20 2013 Deji Akingunola <dakingun@gmail.com> - 3.1.1-3

- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0

* Wed Feb 13 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.1.1-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild

* Wed Nov 14 2012 Thomas Spura <tomspur@fedoraproject.org> - 3.1.1-1

- rebuild for newer mpich2

- update to new version

- disable tk per upstream request

- drop patch

* Thu Jul 19 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.0.2-4

- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild

* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.0.2-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild

* Wed Oct 26 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.2-2

- add missing BR autoconf/automake

- use _isa where possible

- use general tclsh shebang

- build --with-tk

* Thu Oct  6 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.2-1

- update to new version

- introduce configure_mpi

* Sun Sep 25 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.1-3

- use correct MPI_SUFFIX

- don't install library as upstream doesn't support it anymore

* Sun Sep 25 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.1-2

- correctly install into _libdir/openmpi and not _libdir/name-openmpi

* Fri Sep 16 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.1-1

- initial packaging