path: root/espresso/espresso.spec

%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 1
%global OPENMPI 1

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
Patch0:         python_instdir.patch

BuildRequires:  cmake
BuildRequires:  Cython
BuildRequires:  fftw-devel
BuildRequires:  numpy
BuildRequires:  python-devel
BuildRequires:  boost-devel
BuildRequires:  boost-mpich-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 shard between the
subpackages 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 -p0
mkdir openmpi_build mpich_build

%build
%global defopts \\\
 -DWITH_PYTHON=ON \\\
 -DWITH_TESTS=ON \\\
 -DWITH_SCAFACOS=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}

%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 -n python2-%{name}-openmpi
%{_libdir}/openmpi/lib*
%{python_sitearch}/openmpi/%{name}md

%files -n python2-%{name}-mpich
%{_libdir}/mpich/lib*
%{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

* 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 Škarvada <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