# Please void making new releases of the package, because all depending # packages will be needing rebuilds. # RPM macro directory %global macrosdir %(d=%{_rpmconfigdir}/macros.d; [ -d $d ] || d=%{_sysconfdir}/rpm; echo $d) # Commit hash %global commit 29a6a6df4cd1242c54b5651fc0ac6dd563edf7c0 %global shortcommit %(c=%{commit}; echo ${c:0:7}) # Version of flags used in configure. Increment always when changing the flags, since it will break the API and ABI. %global apiversion 0 Name: libint Version: 1.2.1 Release: 14%{?dist} Summary: A library for computing electron repulsion integrals efficiently # Libint is two things: a code generator, and a generated # library. This package builds and runs the compiler (GPLv3), and # builds and ships the generated library (LGPLv3). The license tag # refers to the binaries, i.e. here the generated library. License: LGPLv3 URL: http://sourceforge.net/p/libint Source0: https://github.com/evaleev/libint/archive/%{commit}/libint-%{commit}.tar.gz # Increase maxnode Patch1: libint-1.2.1-maxnode.patch # Use old-style soname Patch2: libint-1.2.1-soname.patch # Capabilities provided by library Provides: libint(api)%{?_isa} = %{apiversion} BuildRequires: make BuildRequires: gcc BuildRequires: gcc-c++ BuildRequires: automake BuildRequires: autoconf BuildRequires: libtool %if 0%{?rhel} == 6 # Required to build documentation BuildRequires: /usr/bin/bibtex BuildRequires: /usr/bin/pdflatex %endif %if 0%{?fedora} > 17 || 0%{?rhel} > 6 # Required to build documentation BuildRequires: texlive-collection-latexrecommended BuildRequires: texlive-bibtex %endif %description LIBINT computes the Coulomb and exchange integrals, which in electronic structure theory are called electron repulsion integrals (ERIs). This is by far the most common type of integrals in molecular structure theory. LIBINT uses recursive schemes that originate in seminal Obara-Saika method and Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize computer implementation of such methods by implementing an optimizing compiler to generate automatically highly-specialized code that runs well on super-scalar architectures. %package devel Summary: Development headers and libraries for libint Requires: libint%{?_isa} = %{version}-%{release} Requires: libderiv%{?_isa} = %{version}-%{release} Requires: libr12%{?_isa} = %{version}-%{release} %description devel This package contains development headers and libraries for libint. It also contains a programmer's manual. %package -n libr12 Summary: A library for computing integrals that arise in Kutzelnigg’s linear R12 theories %description -n libr12 libr12 computes types integrals that appear in Kutzelnigg’s linear R12 theories for electronic structure. All linear R12 methods, such as MP2-R12, contain terms in the wave function that are linear in the inter-electronic distances r_{ij} (hence the name). Appearance of several types of two-body integrals is due to the use of the approximate resolution of the identity to reduce three- and four-body integrals to products of simpler integrals. %package -n libderiv Summary: A library for computing derivatives of electron repulsion integrals Requires: libint%{?_isa} = %{version}-%{release} %description -n libderiv libderiv computes first and second derivatives of ERIs with respect to the coordinates of the basis function origin. This type of integrals are also very common in electronic structure theory, where they appear in analytic gradient expressions. The derivatives are typically used in the calculation of forces. %prep %setup -q -n %{name}-%{commit} %patch1 -p1 -b .maxnode %patch2 -p1 -b .soname libtoolize --copy --force aclocal -I lib/autoconf autoconf %build # Disable stack size limit due to static allocation of arrays ulimit -s unlimited %configure --enable-shared --disable-static \ --with-libint-max-am=10 --with-libint-opt-am=6 \ --with-libderiv-max-am1=6 --with-libderiv-max-am2=5 \ --with-libr12-max-am=5 --with-libr12-opt-am=4 # The generated library is already highly optimized for performance, # so it's safe to use a lower level of compiler optimization here. oflags=`echo %{optflags} | sed "s|-O2|-O1|g"` make CFLAGS="${oflags}" CXXFLAGS="${oflags}" %{?_smp_mflags} # Build documentation cd doc/progman pdflatex progman bibtex progman pdflatex progman pdflatex progman %install rm -rf %{buildroot} make install DESTDIR=%{buildroot} find %{buildroot} -name *.la -delete find %{buildroot} -name *.so.*.* -exec chmod 755 {} \; # Create macro file mkdir -p %{buildroot}%{macrosdir} cat > %{buildroot}%{macrosdir}/macros.libint << EOF # Current version of libint is %_libint_apiversion %{apiversion} EOF %ldconfig_scriptlets %ldconfig_scriptlets -n libderiv %ldconfig_scriptlets -n libr12 %files %doc LICENSE COPYING COPYING.LESSER %{_libdir}/libint*.so.* %files -n libderiv %doc LICENSE COPYING COPYING.LESSER %{_libdir}/libderiv*.so.* %files -n libr12 %doc LICENSE COPYING COPYING.LESSER %{_libdir}/libr12*.so.* %files devel %doc doc/progman/progman.pdf %{macrosdir}/macros.libint %{_includedir}/libint/ %{_includedir}/libderiv/ %{_includedir}/libr12/ %{_libdir}/*.so %changelog * Thu Jul 22 2021 Fedora Release Engineering - 1.2.1-14 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jan 26 2021 Fedora Release Engineering - 1.2.1-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Sat Aug 01 2020 Fedora Release Engineering - 1.2.1-12 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Jul 28 2020 Fedora Release Engineering - 1.2.1-11 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Wed Jan 29 2020 Fedora Release Engineering - 1.2.1-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Thu Jul 25 2019 Fedora Release Engineering - 1.2.1-9 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Fri Feb 01 2019 Fedora Release Engineering - 1.2.1-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Fri Jul 13 2018 Fedora Release Engineering - 1.2.1-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Wed Feb 28 2018 Susi Lehtola - 1.2.1-6 - Added gcc and gcc-c++ buildrequires. * Wed Feb 07 2018 Fedora Release Engineering - 1.2.1-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Thu Aug 03 2017 Fedora Release Engineering - 1.2.1-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 1.2.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Wed May 17 2017 Susi Lehtola - 1.2.1-2 - Patch to make sonames same as before (no functional changes in 1.2 series). * Wed May 17 2017 Susi Lehtola - 1.2.1-1 - Update to 1.2.1, changing the license from GPL to LGPL. * Fri Feb 10 2017 Fedora Release Engineering - 1.1.6-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Fri Jul 08 2016 Susi Lehtola - 1.1.6-9 - Modify progman build dependencies. * Thu Feb 04 2016 Fedora Release Engineering - 1.1.6-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Sun Sep 13 2015 Peter Robinson 1.1.6-7 - Rebuild (aarch64) * Wed Jun 17 2015 Fedora Release Engineering - 1.1.6-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Mon May 04 2015 Susi Lehtola - 1.1.6-5 - Fix FTBFS caused by libtool version mismatch. * Tue Sep 09 2014 Susi Lehtola - 1.1.6-4 - Provide %%_libint_apiversion instead of %%_libint_version. * Sun Aug 17 2014 Fedora Release Engineering - 1.1.6-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Sat Jun 07 2014 Fedora Release Engineering - 1.1.6-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Sun Mar 09 2014 Susi Lehtola - 1.1.6-1 - Update to 1.1.6. * Mon Feb 03 2014 Susi Lehtola - 1.1.5-4 - Use proper macro for rpm macro dir. * Sun Dec 22 2013 Susi Lehtola - 1.1.5-3 - Increase maximum angular momentum (BZ #1045781), but limit optimized one. - Use -O1 level of optimization on all architectures. - Patch for -Werror=format-security (BZ #1037165). * Sat Aug 03 2013 Fedora Release Engineering - 1.1.5-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild * Wed May 15 2013 Susi Lehtola - 1.1.5-1 - Update to 1.1.5, bringing aarch64 support. * Tue Feb 19 2013 Susi Lehtola - 1.1.4-11 - Fix FTBFS in rawhide. * Thu Feb 14 2013 Fedora Release Engineering - 1.1.4-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild * Wed Jul 25 2012 Jussi Lehtola - 1.1.4-9 - Increased libint-max-am from 6 to 7 and libr12-max-am from 5 to 6. * Thu Jul 19 2012 Fedora Release Engineering - 1.1.4-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild * Sat Jan 28 2012 Dan Horák - 1.1.4-7 - drop the s390 workaround, gcc 4.7 seems to work correctly * Fri Jan 13 2012 Fedora Release Engineering - 1.1.4-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild * Tue Feb 08 2011 Fedora Release Engineering - 1.1.4-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild * Mon Dec 13 2010 Dan Horák - 1.1.4-4 - workaround memory exhaustion on s390 * Tue Nov 30 2010 Jussi Lehtola - 1.1.4-3 - Increase maximum angular momentum values by 2, making it possible to use basis sets that use up to I-type functions, such as Dunning's cc-pVXZ basis sets. - Split libderiv and libr12 into their own packages, as e.g. PyQuante currently only needs the libint library. * Fri Jul 24 2009 Fedora Release Engineering - 1.1.4-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild * Tue May 26 2009 Jussi Lehtola - 1.1.4-1 - First release.