%global soversion 6 Name: libcint Version: 6.1.2 Release: 2%{?dist} Summary: General Gaussian-type orbitals integrals for quantum chemistry License: BSD URL: https://github.com/sunqm/libcint Source0: https://github.com/sunqm/libcint/archive/v%{version}/libcint-%{version}.tar.gz BuildRequires: gcc-gfortran BuildRequires: cmake BuildRequires: python3-devel BuildRequires: python3-numpy # For documentation BuildRequires: pandoc BuildRequires: tex(latex) BuildRequires: make # ppc64 doesn't appear to have floats beyond 64 bits, so ppc64 is # disabled as per upstream's request ExcludeArch: %{power64} # Exclude x86_64 since that platform has an API compatible library # qcint, which however is ABI incompatible with libcint. We prefer to # use the faster implementation. ExcludeArch: x86_64 %description libcint is an open source library for analytical Gaussian integrals. It provides C/Fortran API to evaluate one-electron / two-electron integrals for Cartesian / real-spherical / spinor Gaussian type functions. %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}. %prep %setup -q # Replace name of build directory in test suite for f in testsuite/*.py; do sed -i 's|../../build/libcint.so|../../%{_build}/libcint.so|g' $f done %build export CFLAGS="%{optflags} -Wl,--as-needed" %cmake -DENABLE_EXAMPLE=1 -DWITH_F12=1 -DWITH_COULOMB_ERF=1 -DWITH_RANGE_COULOMB=1 -DENABLE_TEST=1 -DQUICK_TEST=1 -S . -B %{_host} %make_build -C %{_host} # Build documentation cd doc bash compile.sh %install %make_install -C %{_host} %check make -C %{_host} test ARGS=-V %files %doc README.rst ChangeLog %license LICENSE %{_libdir}/libcint.so.%{soversion}* %files devel %doc doc/program_ref.pdf %{_includedir}/cint.h %{_includedir}/cint_funcs.h %{_libdir}/libcint.so %changelog * Thu Jul 18 2024 Fedora Release Engineering - 6.1.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Sat May 18 2024 Susi Lehtola - 6.1.2-1 - Disable build on x86_64; libcint is ABI incompatible with qcint which should be used instead on that platform. - Update to 6.1.2. * Thu Jan 25 2024 Fedora Release Engineering - 5.5.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Sun Jan 21 2024 Fedora Release Engineering - 5.5.0-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Mon Sep 18 2023 Susi Lehtola - 5.5.0-1 - Update to 5.5.0. * Thu Jul 20 2023 Fedora Release Engineering - 5.4.0-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Wed Jul 05 2023 Susi Lehtola - 5.4.0-1 - Update to 5.4.0. * Wed Mar 29 2023 Susi Lehtola - 5.3.0-1 - Update to 5.3.0. * Thu Mar 23 2023 Susi Lehtola - 5.2.2-1 - Update to 5.2.2. * Wed Mar 15 2023 Susi Lehtola - 5.2.1-1 - Update to 5.2.1. * Thu Feb 02 2023 Susi Lehtola - 5.2.0-1 - Update to 5.2.0. * Thu Jan 19 2023 Fedora Release Engineering - 5.1.8-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Wed Jan 04 2023 Susi Lehtola - 5.1.8-1 - Update to 5.1.8. * Wed Dec 07 2022 Susi Lehtola - 5.1.7-1 - Update to 5.1.7. * Thu Sep 01 2022 Susi Lehtola - 5.1.6-1 - Update to 5.1.6. * Thu Aug 25 2022 Susi Lehtola - 5.1.5-1 - Update to 5.1.5. * Thu Jul 21 2022 Fedora Release Engineering - 5.1.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Wed May 04 2022 Susi Lehtola - 5.1.2-1 - Update to 5.1.2. * Thu Jan 20 2022 Fedora Release Engineering - 5.1.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Tue Jan 18 2022 Susi Lehtola - 5.1.1-1 - Update to 5.1.1. * Sat Dec 25 2021 Susi Lehtola - 5.1.0-1 - Update to 5.1.0 for compatibility with PySCF. * Mon Nov 08 2021 Susi Lehtola - 5.0.0-1 - Update to 5.0.0, which drops BLAS dependency. * Wed Sep 29 2021 Susi Lehtola - 4.4.6-1 - Update to 4.4.6. * Sat Aug 28 2021 Susi Lehtola - 4.4.5-1 - Update to 4.4.5. * Thu Aug 12 2021 Susi Lehtola - 4.4.4-1 - Update to 4.4.4. * Thu Jul 22 2021 Susi Lehtola - 4.4.3-1 - Update to 4.4.3. * Thu Jul 22 2021 Fedora Release Engineering - 4.4.2-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jul 13 2021 Björn Esser - 4.4.2-2 - Properly set BLA_VENDOR to FlexiBLAS for cmake >= 3.19 * Mon Jul 12 2021 Susi Lehtola - 4.4.2-1 - Update to 4.4.2. * Sat Jun 05 2021 Susi Lehtola - 4.4.1-1 - Update to 4.4.1. * Thu May 06 2021 Susi Lehtola - 4.4.0-1 - Update to 4.4.0. * Wed Apr 14 2021 Susi Lehtola - 4.1.3-1 - Update to 4.1.3. * Sun Apr 11 2021 Susi Lehtola - 4.1.2-1 - Update to 4.1.2 * Mon Mar 22 2021 Susi Lehtola - 4.1.1-1 - Update to 4.1.1. * Wed Feb 17 2021 Susi Lehtola - 4.1.0-1 - Update to 4.1.0. * Tue Jan 26 2021 Fedora Release Engineering - 4.0.7-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Fri Jan 01 2021 Susi Lehtola - 4.0.7-1 - Update to 4.0.7. * Sat Nov 14 2020 Susi Lehtola - 4.0.6-1 - Update to 4.0.6. * Sun Nov 01 2020 Susi Lehtola - 4.0.5-1 - Update to 4.0.5. * Thu Oct 08 2020 Susi Lehtola - 4.0.2-1 - Update to 4.0.3. * Mon Oct 05 2020 Susi Lehtola - 4.0.2-1 - Update to 4.0.2. - Make CMake build work also on released branches. * Sat Oct 03 2020 Susi Lehtola - 4.0.1-1 - Update to 4.0.1. * Sun Sep 27 2020 Susi Lehtola - 4.0.0-1 - Update to 4.0.0. * Wed Aug 26 2020 Susi Lehtola - 3.1.1-1 - Update to 3.1.1. * Thu Aug 13 2020 Iñaki Úcar - 3.0.20-6 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Wed Aug 05 2020 Susi Lehtola - 3.0.20-5 - Adapt to new CMake macros. * Sat Aug 01 2020 Fedora Release Engineering - 3.0.20-4 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Jul 28 2020 Fedora Release Engineering - 3.0.20-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Sat May 23 2020 Susi Lehtola - 3.0.20-2 - Add missing conflicts: qcint-devel to libcint-devel. * Thu May 14 2020 Susi Lehtola - 3.0.20-1 - Update to 3.0.20, fixing a bug in magnetizabilities. * Sun Feb 02 2020 Susi Lehtola - 3.0.19-6 - Use OpenBLAS instead of ATLAS. * Wed Jan 29 2020 Fedora Release Engineering - 3.0.19-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Mon Jan 20 2020 Susi Lehtola - 3.0.19-4 - Include documentation. * Sat Jan 18 2020 Susi Lehtola - 3.0.19-3 - Use %%make_build and %%make_install, remove %%ldconfig_scriptlets. * Sat Jan 18 2020 Susi Lehtola - 3.0.19-2 - Fix typo in buildrequirements; python2 instead of python3. * Tue Jan 14 2020 Susi Lehtola - 3.0.19-1 - Update to 3.0.19. * Thu Jul 25 2019 Fedora Release Engineering - 3.0.4-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Fri Feb 01 2019 Fedora Release Engineering - 3.0.4-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Fri Jul 13 2018 Fedora Release Engineering - 3.0.4-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Wed Feb 07 2018 Fedora Release Engineering - 3.0.4-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Mon Oct 09 2017 Susi Lehtola - 3.0.4-2 - Disable build on ppc64. * Mon Oct 09 2017 Susi Lehtola - 3.0.4-1 - Update to 3.0.4. * Thu Oct 05 2017 Susi Lehtola - 3.0.3-1 - Update to 3.0.3. * Wed Oct 04 2017 Susi Lehtola - 3.0.2-1 - Update to 3.0.2. * Wed Sep 27 2017 Susi Lehtola - 3.0.1-1 - Update to 3.0.1. * Tue Sep 26 2017 Susi Lehtola - 3.0.0-1 - Update to libcint version 3, based on patch sent by Qiming Sun. - Enabled F12 integrals. * Thu Aug 03 2017 Fedora Release Engineering - 2.8.7-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 2.8.7-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Fri Feb 10 2017 Fedora Release Engineering - 2.8.7-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Mon Sep 19 2016 Matt Chan - 2.8.7-3 - Disable aarch64 builds because of missing dependency * Mon Sep 19 2016 Matt Chan - 2.8.7 - Disable ppc64(LE) builds because of missing dependency * Tue Jul 19 2016 Matt Chan - 2.8.6 - Initial build