## START: Set by rpmautospec
## (rpmautospec version 0.7.3)
## RPMAUTOSPEC: autorelease, autochangelog
%define autorelease(e:s:pb:n) %{?-p:0.}%{lua:
release_number = 1;
base_release_number = tonumber(rpm.expand("%{?-b*}%{!?-b:1}"));
print(release_number + base_release_number - 1);
}%{?-e:.%{-e*}}%{?-s:.%{-s*}}%{!?-n:%{?dist}}
## END: Set by rpmautospec
# libxsmm is designed for x86_64 architectures only, see project's README
%bcond libxsmm %[ "%{_arch}" == "x86_64" ]
# Disable LTO due to https://bugzilla.redhat.com/show_bug.cgi?id=2243158
%global _lto_cflags %nil
Name: cp2k
Version: 2025.1
Release: %autorelease
Summary: Ab Initio Molecular Dynamics
License: GPL-2.0-or-later
URL: https://www.cp2k.org/
Source0: https://github.com/cp2k/cp2k/releases/download/v%{version}/cp2k-%{version}.tar.bz2
# Fix testsuite
Patch: https://github.com/cp2k/cp2k/pull/3968.patch
# Drop 32bit architectures
# Flaky MPI issues on s390x, and upstream do not officially support it yet
# https://github.com/cp2k/cp2k/issues/3362
ExcludeArch: %{ix86} s390x
# Build dependencies
BuildRequires: cmake
BuildRequires: gcc
BuildRequires: gcc-gfortran
BuildRequires: gcc-c++
BuildRequires: ninja-build
BuildRequires: python3-fypp
# Project dependencies
BuildRequires: flexiblas-devel
BuildRequires: cmake(DBCSR)
BuildRequires: pkgconfig(fftw3)
%if %{with libxsmm}
BuildRequires: pkgconfig(libxsmm)
%endif
# cmake(Libxc) technically fails
# https://github.com/cp2k/cp2k/issues/3767
BuildRequires: libxc-devel
BuildRequires: cmake(Spglib)
# Test dependencies
BuildRequires: python3
Requires: %{name}-common = %{version}-%{release}
%global _description %{expand:
CP2K is a freely available (GPL) program, written in Fortran 95, to
perform atomistic and molecular simulations of solid state, liquid,
molecular and biological systems. It provides a general framework for
different methods such as e.g. density functional theory (DFT) using a
mixed Gaussian and plane waves approach (GPW), and classical pair and
many-body potentials.
CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).}
%description
%{_description}
This package contains the non-MPI single process and multi-threaded versions.
%package common
Summary: Molecular simulations software - common files
BuildArch: noarch
%description common
%{_description}
This package contains the documentation and the manual.
%package devel
Summary: Development files for %{name}
Requires: %{name}%{?_isa} = %{version}-%{release}
%description devel
The %{name}-devel package contains libraries and header files for
developing applications that use %{name}.
%package openmpi
Summary: Molecular simulations software - openmpi version
BuildRequires: openmpi-devel
BuildRequires: blacs-openmpi-devel
BuildRequires: dbcsr-openmpi-devel
BuildRequires: scalapack-openmpi-devel
Requires: %{name}-common = %{version}-%{release}
%description openmpi
%{_description}
This package contains the parallel single- and multi-threaded versions
using OpenMPI.
%package openmpi-devel
Summary: Development files for %{name}
Requires: %{name}-openmpi%{?_isa} = %{version}-%{release}
%description openmpi-devel
The %{name}-devel package contains libraries and header files for
developing applications that use %{name}.
%package mpich
Summary: Molecular simulations software - mpich version
BuildRequires: mpich-devel
BuildRequires: blacs-mpich-devel
BuildRequires: dbcsr-mpich-devel
BuildRequires: scalapack-mpich-devel
Requires: %{name}-common = %{version}-%{release}
%description mpich
%{_description}
This package contains the parallel single- and multi-threaded versions
using mpich.
%package mpich-devel
Summary: Development files for %{name}
Requires: %{name}-mpich%{?_isa} = %{version}-%{release}
%description mpich-devel
The %{name}-devel package contains libraries and header files for
developing applications that use %{name}.
%prep
%autosetup -p1
rm tools/build_utils/fypp
rm -r exts/dbcsr
# $MPI_SUFFIX will be evaluated in the loops below, set by mpi modules
%global _vpath_builddir %{_vendor}-%{_target_os}-build${MPI_SUFFIX:-_serial}
%build
cmake_common_args=(
"-G Ninja"
"-DCP2K_DEBUG_MODE:BOOL=OFF"
"-DCP2K_BLAS_VENDOR:STRING=FlexiBLAS"
"-DCP2K_USE_STATIC_BLAS:BOOL=OFF"
# Dependencies equivalent with Default
"-DCP2K_USE_FFTW3:BOOL=ON"
"-DCP2K_USE_COSMA:BOOL=OFF" # Not packaged
"-DCP2K_USE_LIBXSMM:BOOL=%{?with_libxsmm:ON}%{?without_libxsmm:OFF}"
"-DCP2K_USE_LIBXC:BOOL=ON"
"-DCP2K_USE_LIBINT2:BOOL=OFF" # Detection is broken
"-DCP2K_USE_SPGLIB:BOOL=ON"
)
for mpi in '' mpich openmpi; do
if [ -n "$mpi" ]; then
module load mpi/${mpi}-%{_arch}
cmake_mpi_args=(
"-DCMAKE_INSTALL_PREFIX:PATH=${MPI_HOME}"
"-DCMAKE_INSTALL_Fortran_MODULES:PATH=${MPI_FORTRAN_MOD_DIR}/cp2k"
"-DCMAKE_INSTALL_LIBDIR:PATH=lib"
"-DCP2K_CMAKE_SUFFIX:STRING=${MPI_SUFFIX}"
"-DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data"
"-DCP2K_USE_MPI_F08:BOOL=ON"
)
else
cmake_mpi_args=(
"-DCP2K_USE_MPI:BOOL=OFF"
"-DCMAKE_INSTALL_Fortran_MODULES:PATH=%{_fmoddir}/cp2k"
)
fi
%cmake \
${cmake_common_args[@]} \
${cmake_mpi_args[@]}
%cmake_build
[ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
done
%install
for mpi in '' mpich openmpi; do
[ -n "$mpi" ] && module load mpi/${mpi}-%{_arch}
%cmake_install
[ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
done
# TODO: Properly separate the installation of unit tests
rm -f %{_buildrootdir}/**/%{_bindir}/*_unittest.*
rm -f %{_buildrootdir}/**/%{_libdir}/openmpi/bin/*_unittest.*
rm -f %{_buildrootdir}/**/%{_libdir}/mpich/bin/*_unittest.*
%check
export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/data
# See %%_openmpi_load
export PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe
test_common_args=(
"--skip_regtests"
"--ompthreads 2"
)
for mpi in '' mpich openmpi ; do
if [ -n "$mpi" ]; then
# Another module load is done inside the do_regtest.sh. will use that instead
module load mpi/${mpi}-%{_arch}
bindir=${MPI_BIN}
libdir=${MPI_LIB}
# Note, final position arguments are also here
test_mpi_args=(
"--mpiranks 2"
"psmp"
)
else
bindir=%{_bindir}
libdir=%{_libdir}
test_mpi_args=(
"ssmp"
)
fi
# Run packaged do_regtest.sh with appropriate buildroot runpaths
# Note: Running unittests only in the spec file which are not packaged,
# so the binary folder should point to the build directory
env PATH=%{buildroot}${bindir}:${PATH} \
LD_LIBRARY_PATH=%{buildroot}${libdir} \
tests/do_regtest.py ${test_common_args[@]} %{_vpath_builddir}/bin ${test_mpi_args[@]}
[ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
done
%files common
%license LICENSE
%doc README.md
%{_datadir}/cp2k
%files
%{_bindir}/cp2k.ssmp
%{_bindir}/dbm_miniapp.ssmp
%{_bindir}/dumpdcd.ssmp
%{_bindir}/graph.ssmp
%{_bindir}/grid_miniapp.ssmp
%{_bindir}/xyz2dcd.ssmp
%{_libdir}/libcp2k.so.*
%files devel
%{_fmoddir}/cp2k/
%{_includedir}/cp2k/
%{_libdir}/cmake/cp2k/
%{_libdir}/libcp2k.so
%{_libdir}/pkgconfig/libcp2k.pc
%files openmpi
%{_libdir}/openmpi/bin/cp2k.psmp
%{_libdir}/openmpi/bin/dumpdcd.psmp
%{_libdir}/openmpi/bin/dbm_miniapp.psmp
%{_libdir}/openmpi/bin/graph.psmp
%{_libdir}/openmpi/bin/grid_miniapp.psmp
%{_libdir}/openmpi/bin/xyz2dcd.psmp
%{_libdir}/openmpi/lib/libcp2k.so.*
%files openmpi-devel
%{_fmoddir}/openmpi/cp2k/
%{_libdir}/openmpi/include/cp2k/
%{_libdir}/openmpi/lib/cmake/cp2k/
%{_libdir}/openmpi/lib/libcp2k.so
%{_libdir}/openmpi/lib/pkgconfig/libcp2k.pc
%files mpich
%{_libdir}/mpich/bin/cp2k.psmp
%{_libdir}/mpich/bin/dbm_miniapp.psmp
%{_libdir}/mpich/bin/dumpdcd.psmp
%{_libdir}/mpich/bin/graph.psmp
%{_libdir}/mpich/bin/grid_miniapp.psmp
%{_libdir}/mpich/bin/xyz2dcd.psmp
%{_libdir}/mpich/lib/libcp2k.so.*
%files mpich-devel
%{_fmoddir}/mpich/cp2k/
%{_libdir}/mpich/include/cp2k/
%{_libdir}/mpich/lib/cmake/cp2k/
%{_libdir}/mpich/lib/libcp2k.so
%{_libdir}/mpich/lib/pkgconfig/libcp2k.pc
%changelog
## START: Generated by rpmautospec
* Wed Feb 12 2025 Packit <hello@packit.dev> - 2025.1-1
- Update to 2025.1 upstream release
- Resolves: rhbz#2335153
* Thu Feb 06 2025 Cristian Le <git@lecris.dev> - 2024.3-4
- Rebuild with dbcsr 2.8.0
* Thu Jan 16 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2024.3-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
* Mon Oct 28 2024 Cristian Le <cristian.le@mpsd.mpg.de> - 2024.3-2
- Rebuild for dbcsr 2.7.0
* Thu Oct 24 2024 Packit <hello@packit.dev> - 2024.3-1
- Update to 2024.3 upstream release
* Thu Oct 24 2024 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 2024.1-13
- Apply patches to make build reproducible
* Thu Oct 24 2024 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 2024.1-12
- Drop unneeded call to modules.sh
* Sat Oct 12 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 2024.1-11
- [skip changelog] add patch to fix broken detection logic
* Sat Oct 12 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 2024.1-10
- [skip changelog] fix comment format
* Sat Oct 12 2024 Susi Lehtola <jussilehtola@fedoraproject.org>
- Rebuild against libxc 7.0.0 in rawhide
* Sun Jul 21 2024 Antonio Trande <sagitter@fedoraproject.org> - 2024.1-8
- Rebuild again for spglib-2.5.0
* Sun Jul 21 2024 Antonio Trande <sagitter@fedoraproject.org> - 2024.1-7
- Rebuild for spglib-2.5.0
* Wed Jul 17 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2024.1-6
- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
* Tue Apr 23 2024 Cristian Le <cristian.le@mpsd.mpg.de> - 2024.1-5
- Add packit workflow from upstream
- Droped elpa, metis, etc. requirements
- Follow upstream's Default dependencies
- Split test execution between spec and testing-farm
* Fri Jan 26 2024 Cristian Le <cristian.le@mpsd.mpg.de> - 2024.1-4
- Updated Spglib library dependency
* Wed Jan 24 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2024.1-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
* Sun Jan 14 2024 Orion Poplawski <orion@nwra.com> - 2024.1-1
- Update to 2024.1
* Wed Jul 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2023.1-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2023.1-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
* Tue Jan 03 2023 Dominik Mierzejewski <dominik@greysector.net> - 2023.1-1
- update to 2023.1 (#2105463)
* Thu Oct 27 2022 Mamoru TASAKA <mtasaka@fedoraproject.org> - 9.1-4
- Rebuild for new libxc
* Wed Jul 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 9.1-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
* Tue Mar 22 2022 Dominik Mierzejewski <dominik@greysector.net> - 9.1-2
- fix three failing tests due to wrong LD_LIBRARY_PATH setting
* Wed Mar 16 2022 Dominik Mierzejewski <dominik@greysector.net> - 9.1-1
- update to 9.1 (#2036421)
- re-enable LTO on x86_64
* Wed Jan 19 2022 Fedora Release Engineering <releng@fedoraproject.org> - 8.2-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
* Thu Sep 30 2021 Dominik Mierzejewski <rpm@greysector.net> - 8.2-1
- update to 8.2 (#1911741)
- drop obsolete patch
- enable spglib support
* Tue Jan 26 2021 Fedora Release Engineering <releng@fedoraproject.org> - 7.1-2.20200925gitdbf7a77
- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
* Fri Sep 25 2020 Dominik Mierzejewski <rpm@greysector.net> - 7.1-1
- update to post-7.1 snapshot for gcc-10 compatibility (#1786794)
- [sp]opt variants are no longer built (use OMP_NUM_THREADS=1 instead)
* Mon Aug 10 2020 Iñaki Úcar <iucar@fedoraproject.org> - 6.1-10
- https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
* Sat Aug 01 2020 Fedora Release Engineering <releng@fedoraproject.org> - 6.1-9
- Second attempt - Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
* Mon Jul 27 2020 Fedora Release Engineering <releng@fedoraproject.org> - 6.1-8
- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
* Tue Jan 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 6.1-7
- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
* Sun Nov 17 2019 Tom Callaway <spot@fedoraproject.org> - 6.1-6
- build against scalapack (no more libmpiblacs)
* Sat Aug 10 2019 Dominik Mierzejewski <rpm@greysector.net> - 6.1-5
- fix FTBFS due to wrong LDFLAGS override (#1735053)
* Wed Jul 24 2019 Fedora Release Engineering <releng@fedoraproject.org> - 6.1-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
* Thu Feb 14 2019 Orion Poplawski <orion@nwra.com> - 6.1-3
- Rebuild for openmpi 3.1.3
* Thu Jan 31 2019 Fedora Release Engineering <releng@fedoraproject.org> - 6.1-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
* Mon Jul 16 2018 Dominik Mierzejewski <rpm@greysector.net> - 6.1-1
- update to 6.1
- drop obsolete patches
- openblas is available on all supported arches, drop conditional atlas support
* Thu Jul 12 2018 Fedora Release Engineering <releng@fedoraproject.org> - 5.1-5
- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
* Tue May 22 2018 Dominik Mierzejewski <rpm@greysector.net> - 5.1-4
- rebuild against libxsmm-1.8.3-1 which changed SONAME (#1577497)
* Wed Feb 07 2018 Dominik Mierzejewski <rpm@greysector.net> - 5.1-3
- use upstream patch for libxc-4.x support
- reorder and adjust patches
- unbundle fypp
- use python3 in build scripts
* Wed Feb 07 2018 Fedora Release Engineering <releng@fedoraproject.org> - 5.1-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
* Wed Jan 17 2018 Dominik Mierzejewski <rpm@greysector.net> - 5.1-1
- update to 5.1
- conditionalize testing and disable by default as they take too long
- test all flavors, not just OpenMPI ssmp
- fix compilation on 32bit architectures
* Mon Oct 23 2017 Susi Lehtola <susi.lehtola@iki.fi> - 4.1-5
- Rebuild against libxc 4.
* Wed Aug 02 2017 Fedora Release Engineering <releng@fedoraproject.org> - 4.1-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 4.1-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
* Sat Jun 17 2017 Dominik Mierzejewski <rpm@greysector.net> - 4.1-2
- build with libxsmm on x86_64 for improved matrix multiplication performance
- simplify some loops
- drop support for old blacs (even EL6 has scalapack with blacs now)
* Thu Jun 15 2017 Dominik Mierzejewski <rpm@greysector.net> - 4.1-1
- update to 4.1 + two backported patches
- build with openblas on supported arches (following scalapack and elpa)
- don't run tests on armv7hl and s390x (too slow)
* Mon Feb 06 2017 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 3.0-6
- Rebuild for libgfortran.so.4
* Sat Oct 22 2016 Orion Poplawski <orion@cora.nwra.com> - 3.0-5
- Rebuild for openmpi 2.0
* Thu May 26 2016 Dominik Mierzejewski <rpm@greysector.net> - 3.0-4
- merge cp2k-shared.patch into cp2k-rpm.patch
- build and install serial version first
* Mon May 09 2016 Dominik Mierzejewski <rpm@greysector.net> - 3.0-3
- filter out all private Requires: and Provides: (#1332985)
* Thu Apr 21 2016 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0-2
- Build against libxc 3.0.0.
* Sun Apr 10 2016 Dominik Mierzejewski <rpm@greysector.net> - 3.0-1
- update to 3.0 release (#1217862)
- specify target manually instead of using get_arch_code, it's been removed upstream
- move shared libraries to private directory and don't invent ABI version
- separate regtest results tarball is no longer necessary
- bring back support for building with libxc-2.1.2
- fix paths for MPI-enabled libraries
- revamp regtest script calling
- disable regtests for now, they are hanging in tests/QS/regtest-ri-rpa (#1326661)
- clean-up spec file (drop unnecessary stuff)
- use license macro
* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 2.7.0-0.4.20150911svn15878
- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
* Tue Sep 29 2015 Peter Robinson <pbrobinson@fedoraproject.org> 2.7.0-0.3.20150911svn15878
- Rebuild (MPI)
* Fri Sep 11 2015 Dominik Mierzejewski <rpm@greysector.net> - 2.7.0-0.2.20150911svn15878
- update to SVN trunk HEAD (r15878)
- drop obsolete patch
- fix ppc64 platform detection
- don't run regtests on armv7hl for now (too slow)
* Tue Sep 08 2015 Dominik Mierzejewski <rpm@greysector.net> - 2.7.0-0.1.20150908svn15859
- update to SVN trunk HEAD (r15859)
- drop obsolete patch
- build shared libraries and include cp2k_shell (#1132973)
- include data files (#1220730)
- fix compilation of MPI code on 32-bit platforms
* Mon Aug 24 2015 Dominik Mierzejewski <rpm@greysector.net> - 2.6.1-1
- update to 2.6.1
- drop obsolete patch
- use psmp build for regtesting
- make our regtesting config more similar to upstream
* Sun Aug 16 2015 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 2.6.0-6
- Rebuild for MPI provides
* Mon Jul 27 2015 Sandro Mani <manisandro@gmail.com> - 2.6.0-5
- Rebuild for RPM MPI Requires Provides Change
* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.6.0-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 2.6.0-3
- Rebuilt for GCC 5 C++11 ABI change
* Fri May 01 2015 Dominik Mierzejewski <rpm@greysector.net> - 2.6.0-2
- re-enable tests on i686 and armv7hl, they seem to complete now
* Tue Mar 17 2015 Dominik Mierzejewski <rpm@greysector.net> - 2.6.0-1
- update to 2.6.0 release
- makedepf90 no longer required (replaced with python script)
- drop upstreamed patch
- backport fixes from 2.6 stable branch
* Mon Mar 16 2015 Thomas Spura <tomspur@fedoraproject.org> - 2.5.1-11
- Rebuild for changed mpich libraries
* Tue Oct 14 2014 Dominik Mierzejewski <rpm@greysector.net> - 2.5.1-10
- add Linux on non-x86 support to tools/get_arch_code
* Tue Sep 09 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.5.1-9
- Requires: libint(api).
* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.5.1-8
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
* Tue Jun 24 2014 Dominik Mierzejewski <rpm@greysector.net> - 2.5.1-7
- add ELPA support
- fix download link for reference test data
* Wed Jun 18 2014 Dominik Mierzejewski <rpm@greysector.net> - 2.5.1-6
- rebuild for libint
* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.5.1-5
- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
* Tue May 20 2014 Thomas Spura <tomspur@fedoraproject.org> - 2.5.1-4
- run tests with openmpi on 2 cores
* Tue May 13 2014 Thomas Spura <tomspur@fedoraproject.org> - 2.5.1-3
- add upstream reference data for evaluating tests
* Mon May 12 2014 Tom Callaway <spot@fedoraproject.org> - 2.5.1-2
- compile against new blacs in rawhide
* Fri Mar 14 2014 Dominik Mierzejewski <rpm@greysector.net> - 2.5.1-1
- update to upstream 2.5.1 release
- drop backported compilation fix
* Tue Mar 11 2014 Dominik Mierzejewski <rpm@greysector.net> - 2.5.0-1
- update to upstream 2.5 release
- backport compilation fix from SVN
- fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)
* Mon Mar 10 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.5-0.5.20131112svn13316
- Rebuild against updated libint.
* Sat Feb 22 2014 Deji Akingunola <dakingun@gmail.com> - 2.5-0.4.20131112svn13316
- Rebuild for mpich-3.1
* Mon Dec 23 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.5-0.3.20131112svn13316
- Rebuild against new libint.
* Fri Nov 15 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.5-0.2.20131112svn13316
- use xz to compress SVN snapshot tarball
* Wed Nov 13 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.5-0.1.20131112svn13316
- update to current SVN trunk
- fix build against atlas >= 3.10.1
- use non-threaded atlas for OpenMP builds per upstream recommendation
- fix BR broken by UsrMove feature
* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.4-6
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
* Sat Jul 20 2013 Deji Akingunola <dakingun@gmail.com> - 2.4-5
- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0
* Sun Jul 14 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-4
- rebuild for new OpenMPI
* Tue Jul 02 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-3
- build psmp variants (MPI+OpenMP)
- move ssmp build to main package and drop smp subpackage
- drop local config files, patch upstream's and symlink when necessary
- save the output of tools/get_arch_code and re-use it
* Wed Jun 19 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-2
- add MPI implementation suffix back to MPI binaries (required by guidelines)
* Mon Jun 17 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-1
- update to 2.4 release
- drop gfortran-4.8 patch (fixed upstream)
- reorder libraries in LDFLAGS again to follow current upstream config
- rename both MPI binaries to cp2k.popt
* Thu Apr 18 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-0.5.20130418
- correct SVN url in snapshot script
- update to current SVN trunk (r12842)
- use (and patch) upstream-provided configs for x86_64 ssmp and popt builds
- no need to force FC=gfortran anymore
* Wed Apr 17 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-0.4.20130220
- fix build with gfortran-4.8 (bug #913927)
- link with libf77blas for MPI builds to avoid undefined reference to symbol 'dgemm_'
* Sun Apr 14 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-0.3.20130220
- fix crashes in fftw on i686 (patch by Michael Banck)
* Fri Feb 22 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-0.2.20130220
- add requires for respective blacs and scalapack versions
* Wed Feb 20 2013 Dominik Mierzejewski <rpm@greysector.net> - 2.4-0.1.20130220
- re-enable regtests
- update to current SVN trunk (2.4)
- drop svn patch (no longer needed)
- link with libfftw3_omp for ssmp build
- reorder libraries in LDFLAGS per M. Guidon's cp2k installation primer
- add -ffree-line-length-none to Fortran flags
- add a patch to echo the name of reach test (from Debian package)
- build with libxc
- update libint/libderiv options to match current builds
* Wed Feb 13 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.3-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
* Wed Dec 26 2012 Kevin Fenzi <kevin@scrye.com> 2.3-2
- Rebuild for new libmpich
* Wed Sep 05 2012 Dominik Mierzejewski <rpm@greysector.net> - 2.3-1
- updated to 2.3 release
* Sun Aug 26 2012 Dominik Mierzejewski <rpm@greysector.net> - 2.3-0.20120825
- updated to current 2.3 branch (trunk)
- added snapshot creator script
- moved new files out of -rpm patch and into separate SourceN entries
- dropped non-standard compiler flags from MPI builds
* Wed Jul 25 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 2.1-7.20101006
- Rebuild due to changed libint.
* Tue Jul 24 2012 Thomas Spura <tomspur@fedoraproject.org> - 2.1-6.20101006
- don't run testsuite as it is only usefull when comparing to old outputs
(which we don't have at buildtime)
- define common description macro
- also build with openmpi/mpich2
- new url
* Wed Jul 18 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.1-5.20101006
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
* Thu Jan 12 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.1-4.20101006
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
* Tue Feb 08 2011 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 2.1-3.20101006
- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
* Tue Dec 07 2010 Dominik Mierzejewski <rpm@greysector.net> 2.1-2.20101006
- make Summary more descriptive
- use atlas instead of blas/lapack
- pass special CFLAGS to support libint's higher values of angular momentum
* Fri Dec 03 2010 Dominik Mierzejewski <rpm@greysector.net> 2.1-1.20101006
- initial package
## END: Generated by rpmautospec