%global git 0

%global commit f74064d62090da45a28225881008b05798703d1c

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

Name:           espresso

Version:        4.0.1

Release:        1%{?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:       https://github.com/%{name}md/%{name}/releases/download/%{version}/%{name}-%{version}.tar.gz

%endif

BuildRequires:  gcc-c++

%if 0%{?rhel}

BuildRequires:  cmake3 >= 3.0

BuildRequires:  python%{python3_pkgversion}-Cython

BuildRequires:  python%{python3_pkgversion}-setuptools

%global cython /usr/bin/cython%{python3_version}

# no boost-mpi* for ppc64le on epel7

ExcludeArch:   ppc64le

%else

BuildRequires:  cmake >= 3.0

%global cmake3 %{cmake}

BuildRequires:  /usr/bin/cython

%global cython /usr/bin/cython

%endif

BuildRequires:  fftw-devel

BuildRequires:  python%{python3_pkgversion}-numpy

BuildRequires:  python%{python3_pkgversion}-devel

BuildRequires:  boost-devel

BuildRequires:  hdf5-devel

BuildRequires:  gsl-devel

BuildRequires:  boost-devel

BuildRequires:  mpich-devel

BuildRequires:  boost-mpich-devel

BuildRequires:  openmpi-devel

BuildRequires:  boost-openmpi-devel

Requires:       python%{python3_pkgversion}-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

sub-packages of %{name}.

%package devel

Summary:        Development package for  %{name} packages

Requires:       python%{python3_pkgversion}-%{name}-openmpi = %{version}-%{release}

Requires:       python%{python3_pkgversion}-%{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 python%{python3_pkgversion}-%{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 python%{python3_pkgversion}-%{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 python%{python3_pkgversion}-%{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 python%{python3_pkgversion}-%{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

mkdir openmpi_build mpich_build

sed -i 's/1.67/1.66/' CMakeLists.txt

%build

%global defopts \\\

 -DWITH_PYTHON=ON \\\

 -DPYTHON_EXECUTABLE=%{__python3} \\\

 -DWITH_TESTS=ON \\\

 -DCMAKE_SKIP_INSTALL_RPATH:BOOL=ON \\\

 -DINSTALL_PYPRESSO=OFF \\\

 -DCYTHON_EXECUTABLE=%{cython}

#save some memory using -j1

%define _smp_mflags -j1

# Build OpenMPI version

%{_openmpi_load}

pushd openmpi_build

%{cmake3} \

  %{defopts} \

  -DLIBDIR=${MPI_LIB} \

  -DPYTHON_INSTDIR=%{python3_sitearch}/openmpi \

  ..

%make_build

popd

%{_openmpi_unload}

# Build mpich version

%{_mpich_load}

pushd mpich_build

%{cmake3} \

  %{defopts} \

  -DLIBDIR=${MPI_LIB} \

  -DPYTHON_INSTDIR=%{python3_sitearch}/mpich \

  ..

%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

# https://github.com/espressomd/espresso/issues/2468

%if 0%{?fedora} <= 29

%ifarch ppc64 ppc64le aarch64 i686

%global testargs ARGS='-E npt'

%endif

%endif

%{_openmpi_load}

pushd openmpi_build

make check CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}}

popd

%{_openmpi_unload}

%{_mpich_load}

pushd mpich_build

make check CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}}

popd

%{_mpich_unload}

%files common

%doc AUTHORS README NEWS ChangeLog

%license COPYING

%files devel

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

%files -n python%{python3_pkgversion}-%{name}-openmpi

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

%{python3_sitearch}/openmpi/%{name}md

%files -n python%{python3_pkgversion}-%{name}-mpich

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

%{python3_sitearch}/mpich/%{name}md

%changelog

* Fri Jan 25 2019 Christoph Junghans <junghans@votca.org> - 4.0.1-1

- version bump to 4.0.1

* Fri Sep 07 2018 Christoph Junghans <junghans@votca.org> - 4.0.0-1

- version bump to 4.0.0 (bug #1625379)

- move to python3

* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 4.0-0.12.20180203gitf74064d

- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild

* Tue Feb 06 2018 Iryna Shcherbina <ishcherb@redhat.com> - 4.0-0.11.20180203gitf74064d

- Update Python 2 dependency declarations to new packaging standards

  (See https://fedoraproject.org/wiki/FinalizingFedoraSwitchtoPython3)

* Sun Feb 04 2018 Christoph Junghans <junghans@votca.org> - 4.0-0.10.20170220git7a9ac74

- added 1830.patch to fix install (missing libEspressoConfig)

* Sat Feb 03 2018 Christoph Junghans <junghans@votca.org> - 4.0-0.9.20170220git7a9ac74

- Bump to version 4.0 git version f74064d

- Drop 1056.patch, got merged upstream

* Wed Aug 02 2017 Fedora Release Engineering <releng@fedoraproject.org> - 4.0-0.8.20170228git8a021f5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild

* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 4.0-0.7.20170228git8a021f5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild

* Wed Jul 19 2017 Jonathan Wakely <jwakely@redhat.com> - 4.0-0.6.20170228git8a021f5

- Rebuilt for s390x binutils bug

* Tue Jul 18 2017 Jonathan Wakely <jwakely@redhat.com> - 4.0-0.5.20170228git8a021f5

- Rebuilt for Boost 1.64

* Sun Mar 12 2017 Peter Robinson <pbrobinson@fedoraproject.org> 4.0-0.4.20170228git8a021f5

- Drop ExcludeArch as boost-mpi is now built on ppc64le

* Sun Mar 05 2017 Christoph Junghans <junghans@votca.org> - 4.0-0.3.20170228git8a021f5

- Dropped 1042.patch, merged upstream

- Add 1056.patch to fix install

* Sat Feb 25 2017 Christoph Junghans <junghans@votca.org> - 4.0-0.2.20170220git7a9ac74

- ExcludeArch: ppc64le due to missing boost-mpi

* 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