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author | Christoph Junghans <junghans@votca.org> | 2017-02-21 18:09:42 -0700 |
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committer | Christoph Junghans <junghans@votca.org> | 2017-02-21 18:09:42 -0700 |
commit | 5c2a7da294f224cc9cbdb7f688e09836c33d9a54 (patch) | |
tree | 1e510aba07a3e81f716ea7d1a313439a7fb73863 | |
parent | 39a9f68ffbe5180f17078cc703c1db827afbd883 (diff) | |
download | fedora-review-5c2a7da294f224cc9cbdb7f688e09836c33d9a54.tar.gz fedora-review-5c2a7da294f224cc9cbdb7f688e09836c33d9a54.tar.xz fedora-review-5c2a7da294f224cc9cbdb7f688e09836c33d9a54.zip |
espresso: initial commit
-rw-r--r-- | espresso/espresso-7a9ac7414721b40d7d4eaf286b5ae6c18e28f325.tar.gz | bin | 0 -> 23619640 bytes | |||
-rw-r--r-- | espresso/espresso.spec | 290 | ||||
-rw-r--r-- | espresso/python_instdir.patch | 15 |
3 files changed, 305 insertions, 0 deletions
diff --git a/espresso/espresso-7a9ac7414721b40d7d4eaf286b5ae6c18e28f325.tar.gz b/espresso/espresso-7a9ac7414721b40d7d4eaf286b5ae6c18e28f325.tar.gz Binary files differnew file mode 100644 index 0000000..1cac802 --- /dev/null +++ b/espresso/espresso-7a9ac7414721b40d7d4eaf286b5ae6c18e28f325.tar.gz diff --git a/espresso/espresso.spec b/espresso/espresso.spec new file mode 100644 index 0000000..6b0a971 --- /dev/null +++ b/espresso/espresso.spec @@ -0,0 +1,290 @@ +%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 diff --git a/espresso/python_instdir.patch b/espresso/python_instdir.patch new file mode 100644 index 0000000..a0d94d4 --- /dev/null +++ b/espresso/python_instdir.patch @@ -0,0 +1,15 @@ +--- CMakeLists.txt.orig 2017-02-21 13:53:45.796675455 -0700 ++++ CMakeLists.txt 2017-02-21 14:18:21.398030293 -0700 +@@ -128,9 +128,11 @@ + -c "import distutils.sysconfig as cg; print(cg.get_python_inc())" + OUTPUT_VARIABLE PYTHON_INCLUDE_DIRS OUTPUT_STRIP_TRAILING_WHITESPACE) + find_package(NumPy REQUIRED) +- execute_process(COMMAND ${PYTHON_EXECUTABLE} ++ if(NOT PYTHON_INSTDIR) ++ execute_process(COMMAND ${PYTHON_EXECUTABLE} + -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_EXEC_PREFIX}'))" + OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) ++ endif(NOT PYTHON_INSTDIR) + if(PYTHON_VERSION_MAJOR EQUAL 2) + set(CYTHON_FLAGS "-2" CACHE STRING "Flags used by the Cython compiler during all build types.") + else() |