## START: Set by rpmautospec ## (rpmautospec version 0.3.5) ## 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 # If defined, create a snapshot build #global git_date 20231026 %global commit 61cc8baa641ad31d15ee8cc5fe3072ba50e35778 %global shortcommit %(c=%{commit}; echo ${c:0:7}) %global sover 23.1 %global dbcsr_version 2.6.0 # TODO OpenCL support: -D__ACC -D__DBCSR_ACC -D__OPENCL # No openmpi on i668 with openmpi 5 in Fedora 40+ %if 0%{?fedora} >= 40 %ifarch %{ix86} %bcond_with openmpi %else %bcond_without openmpi %endif %else %bcond_without openmpi %endif # Disable LTO due to https://bugzilla.redhat.com/show_bug.cgi?id=2243158 %global _lto_cflags %nil # Compile regtests and do a brief smoketest %bcond_without check # Run full regtest suite - takes a very long time %bcond_with check_full Name: cp2k Version: 2024.1%{?git_date:^%{git_date}git%{shortcommit}} Release: %autorelease Summary: Ab Initio Molecular Dynamics License: GPLv2+ URL: httsp://www.cp2k.org/ %if 0%{?git_date} Source0: https://github.com/cp2k/cp2k/archive/%{commit}/%{name}-%{shortcommit}.tar.gz %else Source0: https://github.com/cp2k/cp2k/releases/download/v%{version}/cp2k-%{version}.tar.bz2 %endif # Allow specifying the data install directory # https://github.com/cp2k/cp2k/pull/3088 Patch: cp2k-data.patch BuildRequires: flexiblas-devel # for regtests BuildRequires: bc BuildRequires: fftw-devel BuildRequires: gcc-c++ BuildRequires: gcc-gfortran BuildRequires: glibc-langpack-en BuildRequires: dbcsr-devel >= %{dbcsr_version} BuildRequires: libint2-devel BuildRequires: libxc-devel >= 5.1.0 %ifarch x86_64 # See https://bugzilla.redhat.com/show_bug.cgi?id=1515404 BuildRequires: libxsmm-devel >= 1.8.1-3 %endif BuildRequires: python3-fypp BuildRequires: spglib-devel BuildRequires: /usr/bin/hostname BuildRequires: python3-devel # Libint can break the API between releases Requires: libint2(api)%{?_isa} = %{_libint2_apiversion} Requires: %{name}-common = %{version}-%{release} %global cp2k_desc_base \ 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 %{cp2k_desc_base} This package contains the non-MPI single process and multi-threaded versions. %package common Summary: Molecular simulations software - common files %description common %{cp2k_desc_base} 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 testing Summary: Tests for %{name} Requires: %{name}%{?_isa} = %{version}-%{release} %description testing The %{name}-testing package contains executables for testing %{name}. %if %{with openmpi} %package openmpi Summary: Molecular simulations software - openmpi version BuildRequires: openmpi-devel BuildRequires: blacs-openmpi-devel BuildRequires: dbcsr-openmpi-devel >= %{dbcsr_version} BuildRequires: elpa-openmpi-devel >= 2018.05.001 BuildRequires: scalapack-openmpi-devel Requires: %{name}-common = %{version}-%{release} # Libint may have API breakage Requires: libint2(api)%{?_isa} = %{_libint2_apiversion} %description openmpi %{cp2k_desc_base} 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 openmpi-testing Summary: Tests for %{name} Requires: %{name}-openmpi%{?_isa} = %{version}-%{release} %description openmpi-testing The %{name}-openmpi-testing package contains executables for testing %{name} with OpenMPI. %endif %package mpich Summary: Molecular simulations software - mpich version BuildRequires: mpich-devel BuildRequires: blacs-mpich-devel BuildRequires: dbcsr-mpich-devel >= %{dbcsr_version} BuildRequires: elpa-mpich-devel >= 2018.05.001 BuildRequires: scalapack-mpich-devel BuildRequires: make Requires: %{name}-common = %{version}-%{release} # Libint may have API breakage Requires: libint2(api)%{?_isa} = %{_libint2_apiversion} %description mpich %{cp2k_desc_base} 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}. %package mpich-testing Summary: Tests for %{name} Requires: %{name}-mpich%{?_isa} = %{version}-%{release} %description mpich-testing The %{name}-mpich-testing package contains executables for testing %{name} with mpich. %prep %if 0%{?git_date} %autosetup -p1 -n %{name}-%{commit} echo git:%{shortcommit} > REVISION %else %autosetup -p1 %endif rm tools/build_utils/fypp rm -r exts/dbcsr %{__python3} %{_rpmconfigdir}/redhat/pathfix.py -i "%{__python3} -Es" -p $(find . -type f -name *.py) # $MPI_SUFFIX will be evaluated in the loops below, set by mpi modules %global _vpath_builddir %{_vendor}-%{_target_os}-build${MPI_SUFFIX:-_serial} %build CMAKE_COMMON="-DCP2K_BLAS_VENDOR=FlexiBLAS %{?with_check:-DCP2K_ENABLE_REGTESTS=ON}" %cmake $CMAKE_COMMON \ -DCP2K_USE_MPI=OFF \ -DCMAKE_INSTALL_Fortran_MODULES:PATH=%{_fmoddir}/cp2k %cmake_build %if %{with openmpi} %{_openmpi_load} %cmake $CMAKE_COMMON \ -DCMAKE_PREFIX_PATH:PATH=$MPI_HOME \ -DCMAKE_INSTALL_PREFIX:PATH=$MPI_HOME \ -DCMAKE_INSTALL_Fortran_MODULES:PATH=${MPI_FORTRAN_MOD_DIR}/cp2k \ -DCMAKE_INSTALL_LIBDIR:PATH=lib \ -DCP2K_CMAKE_SUFFIX=$MPI_SUFFIX \ -DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data \ -DCP2K_USE_MPI_F08:BOOL=ON %cmake_build %{_openmpi_unload} %endif %{_mpich_load} %cmake $CMAKE_COMMON \ -DCMAKE_PREFIX_PATH:PATH=$MPI_HOME \ -DCMAKE_INSTALL_PREFIX:PATH=$MPI_HOME \ -DCMAKE_INSTALL_Fortran_MODULES:PATH=${MPI_FORTRAN_MOD_DIR}/cp2k \ -DCMAKE_INSTALL_LIBDIR:PATH=lib \ -DCP2K_CMAKE_SUFFIX=$MPI_SUFFIX \ -DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data \ -DCP2K_USE_MPI_F08:BOOL=ON %cmake_build %{_mpich_unload} %install %cmake_install %if %{with openmpi} %{_openmpi_load} %cmake_install %{_openmpi_unload} %endif %{_mpich_load} %cmake_install %{_mpich_unload} %if %{with check} # regtests take ~12 hours on aarch64 and ~48h on s390x %check . /etc/profile.d/modules.sh export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/data status=0 for mpi in '' mpich %{?with_openmpi:openmpi} ; do # A couple tests fail on ppc64le - https://github.com/cp2k/cp2k/issues/3077 %ifarch ppc64le fail=0 %else # Do not fail for now fail=0 %endif # TODO - set maxtasks based on # cores? if [ -n "$mpi" ]; then module load mpi/${mpi}-%{_arch} libdir=${MPI_LIB}/cp2k mpiopts="--maxtasks 4 --mpiranks 2 --ompthreads 2" par=p suf="-${mpi}" else libdir=%{_libdir}/cp2k mpiopts="--maxtasks 4 --ompthreads 2" par=s suf="" fi export LD_LIBRARY_PATH=%{buildroot}${libdir} tests/do_regtest.py %{!?with_check_full:--smoketest} --workbasedir %{_builddir} ${mpiopts} \ local${MPI_SUFFIX} ${par}smp || status=$(( $status + $fail )) if [ -n "$mpi" ]; then module unload mpi/${mpi}-%{_arch} fi done exit $status %endif %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.%{sover}* %files devel %{_fmoddir}/cp2k/ %{_includedir}/cp2k/ %{_libdir}/cmake/cp2k/ %{_libdir}/libcp2k.so %{_libdir}/pkgconfig/libcp2k.pc %files testing %{_bindir}/dbt_tas_unittest.ssmp %{_bindir}/dbt_unittest.ssmp %{_bindir}/grid_unittest.ssmp %{_bindir}/libcp2k_unittest.ssmp %{_bindir}/memory_utilities_unittest.ssmp %{_bindir}/nequip_unittest.ssmp %{_bindir}/parallel_rng_types_unittest.ssmp %if %{with openmpi} %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.%{sover}* %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 openmpi-testing %{_libdir}/openmpi/bin/dbt_tas_unittest.psmp %{_libdir}/openmpi/bin/dbt_unittest.psmp %{_libdir}/openmpi/bin/grid_unittest.psmp %{_libdir}/openmpi/bin/libcp2k_unittest.psmp %{_libdir}/openmpi/bin/memory_utilities_unittest.psmp %{_libdir}/openmpi/bin/nequip_unittest.psmp %{_libdir}/openmpi/bin/parallel_rng_types_unittest.psmp %endif %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.%{sover}* %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 %files mpich-testing %{_libdir}/mpich/bin/dbt_tas_unittest.psmp %{_libdir}/mpich/bin/dbt_unittest.psmp %{_libdir}/mpich/bin/grid_unittest.psmp %{_libdir}/mpich/bin/libcp2k_unittest.psmp %{_libdir}/mpich/bin/memory_utilities_unittest.psmp %{_libdir}/mpich/bin/nequip_unittest.psmp %{_libdir}/mpich/bin/parallel_rng_types_unittest.psmp %changelog * Sun Jan 14 2024 Orion Poplawski - 2024.1-1 - Update to 2024.1 * Wed Jul 19 2023 Fedora Release Engineering - 2023.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Thu Jan 19 2023 Fedora Release Engineering - 2023.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Tue Jan 03 2023 Dominik Mierzejewski - 2023.1-1 - update to 2023.1 (#2105463) * Thu Oct 27 2022 Mamoru TASAKA - 9.1-4 - Rebuild for new libxc * Wed Jul 20 2022 Fedora Release Engineering - 9.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Tue Mar 22 2022 Dominik Mierzejewski - 9.1-2 - fix three failing tests due to wrong LD_LIBRARY_PATH setting * Wed Mar 16 2022 Dominik Mierzejewski - 9.1-1 - update to 9.1 (#2036421) - re-enable LTO on x86_64 * Wed Jan 19 2022 Fedora Release Engineering - 8.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Thu Sep 30 2021 Dominik Mierzejewski - 8.2-1 - update to 8.2 (#1911741) - drop obsolete patch - enable spglib support * Tue Jan 26 2021 Fedora Release Engineering - 7.1-2.20200925gitdbf7a77 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Fri Sep 25 2020 Dominik Mierzejewski - 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 - 6.1-10 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Sat Aug 01 2020 Fedora Release Engineering - 6.1-9 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Mon Jul 27 2020 Fedora Release Engineering - 6.1-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Jan 28 2020 Fedora Release Engineering - 6.1-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Sun Nov 17 2019 Tom Callaway - 6.1-6 - build against scalapack (no more libmpiblacs) * Sat Aug 10 2019 Dominik Mierzejewski - 6.1-5 - fix FTBFS due to wrong LDFLAGS override (#1735053) * Wed Jul 24 2019 Fedora Release Engineering - 6.1-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Thu Feb 14 2019 Orion Poplawski - 6.1-3 - Rebuild for openmpi 3.1.3 * Thu Jan 31 2019 Fedora Release Engineering - 6.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Mon Jul 16 2018 Dominik Mierzejewski - 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 - 5.1-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Tue May 22 2018 Dominik Mierzejewski - 5.1-4 - rebuild against libxsmm-1.8.3-1 which changed SONAME (#1577497) * Wed Feb 07 2018 Dominik Mierzejewski - 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 - 5.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Wed Jan 17 2018 Dominik Mierzejewski - 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 - 4.1-5 - Rebuild against libxc 4. * Wed Aug 02 2017 Fedora Release Engineering - 4.1-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 4.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Sat Jun 17 2017 Dominik Mierzejewski - 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 - 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 - 3.0-6 - Rebuild for libgfortran.so.4 * Sat Oct 22 2016 Orion Poplawski - 3.0-5 - Rebuild for openmpi 2.0 * Thu May 26 2016 Dominik Mierzejewski - 3.0-4 - merge cp2k-shared.patch into cp2k-rpm.patch - build and install serial version first * Mon May 09 2016 Dominik Mierzejewski - 3.0-3 - filter out all private Requires: and Provides: (#1332985) * Thu Apr 21 2016 Susi Lehtola - 3.0-2 - Build against libxc 3.0.0. * Sun Apr 10 2016 Dominik Mierzejewski - 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 - 2.7.0-0.4.20150911svn15878 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Tue Sep 29 2015 Peter Robinson 2.7.0-0.3.20150911svn15878 - Rebuild (MPI) * Fri Sep 11 2015 Dominik Mierzejewski - 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 - 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 - 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 - 2.6.0-6 - Rebuild for MPI provides * Mon Jul 27 2015 Sandro Mani - 2.6.0-5 - Rebuild for RPM MPI Requires Provides Change * Wed Jun 17 2015 Fedora Release Engineering - 2.6.0-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Sat May 02 2015 Kalev Lember - 2.6.0-3 - Rebuilt for GCC 5 C++11 ABI change * Fri May 01 2015 Dominik Mierzejewski - 2.6.0-2 - re-enable tests on i686 and armv7hl, they seem to complete now * Tue Mar 17 2015 Dominik Mierzejewski - 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 - 2.5.1-11 - Rebuild for changed mpich libraries * Tue Oct 14 2014 Dominik Mierzejewski - 2.5.1-10 - add Linux on non-x86 support to tools/get_arch_code * Tue Sep 09 2014 Susi Lehtola - 2.5.1-9 - Requires: libint(api). * Sat Aug 16 2014 Fedora Release Engineering - 2.5.1-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Tue Jun 24 2014 Dominik Mierzejewski - 2.5.1-7 - add ELPA support - fix download link for reference test data * Wed Jun 18 2014 Dominik Mierzejewski - 2.5.1-6 - rebuild for libint * Sat Jun 07 2014 Fedora Release Engineering - 2.5.1-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Tue May 20 2014 Thomas Spura - 2.5.1-4 - run tests with openmpi on 2 cores * Tue May 13 2014 Thomas Spura - 2.5.1-3 - add upstream reference data for evaluating tests * Mon May 12 2014 Tom Callaway - 2.5.1-2 - compile against new blacs in rawhide * Fri Mar 14 2014 Dominik Mierzejewski - 2.5.1-1 - update to upstream 2.5.1 release - drop backported compilation fix * Tue Mar 11 2014 Dominik Mierzejewski - 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 - 2.5-0.5.20131112svn13316 - Rebuild against updated libint. * Sat Feb 22 2014 Deji Akingunola - 2.5-0.4.20131112svn13316 - Rebuild for mpich-3.1 * Mon Dec 23 2013 Susi Lehtola - 2.5-0.3.20131112svn13316 - Rebuild against new libint. * Fri Nov 15 2013 Dominik Mierzejewski - 2.5-0.2.20131112svn13316 - use xz to compress SVN snapshot tarball * Wed Nov 13 2013 Dominik Mierzejewski - 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 - 2.4-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild * Sat Jul 20 2013 Deji Akingunola - 2.4-5 - Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0 * Sun Jul 14 2013 Dominik Mierzejewski - 2.4-4 - rebuild for new OpenMPI * Tue Jul 02 2013 Dominik Mierzejewski - 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 - 2.4-2 - add MPI implementation suffix back to MPI binaries (required by guidelines) * Mon Jun 17 2013 Dominik Mierzejewski - 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 - 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 - 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 - 2.4-0.3.20130220 - fix crashes in fftw on i686 (patch by Michael Banck) * Fri Feb 22 2013 Dominik Mierzejewski - 2.4-0.2.20130220 - add requires for respective blacs and scalapack versions * Wed Feb 20 2013 Dominik Mierzejewski - 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 - 2.3-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild * Wed Dec 26 2012 Kevin Fenzi 2.3-2 - Rebuild for new libmpich * Wed Sep 05 2012 Dominik Mierzejewski - 2.3-1 - updated to 2.3 release * Sun Aug 26 2012 Dominik Mierzejewski - 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 - 2.1-7.20101006 - Rebuild due to changed libint. * Tue Jul 24 2012 Thomas Spura - 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 - 2.1-5.20101006 - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild * Thu Jan 12 2012 Fedora Release Engineering - 2.1-4.20101006 - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild * Tue Feb 08 2011 Fedora Release Engineering - 2.1-3.20101006 - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild * Tue Dec 07 2010 Dominik Mierzejewski 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 2.1-1.20101006 - initial package