Name: mpqc Summary: Ab-inito chemistry program Version: 2.3.1 Release: 60%{?dist} # Automatically converted from old format: GPLv2+ and LGPLv2+ - review is highly recommended. License: GPL-2.0-or-later AND LicenseRef-Callaway-LGPLv2+ URL: http://www.mpqc.org/ Source0: http://downloads.sourceforge.net/mpqc/%{name}-%{version}.tar.bz2 Source1: bash-script-noarch Patch0: mpqc-2.3.1-mdv-fix-wfn-lib.patch Patch1: mpqc-2.3.1-format-security.patch # C++11 build fix Patch2: mpqc-2.3.1-cpp11-constexpr.patch Requires: %{name}-libs%{?_isa} = %{version}-%{release} BuildRequires: make BuildRequires: gcc-c++ BuildRequires: libtool flex bison BuildRequires: desktop-file-utils BuildRequires: gcc-gfortran perl-generators tk doxygen BuildRequires: libint-devel BuildRequires: flexiblas-devel %description MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language. %package data Summary: Atom info and basis sets from MPQC #Requires: %{name}-doc = %{version}-%{release} BuildArch: noarch %description data Atom info and basis sets from MPQC. %package doc Summary: HTML documentation for MPQC BuildArch: noarch %description doc This package contains the full documentation for MPQC that can be viewed with a graphical browser like Mozilla. %package libs Summary: Main libraries for %{name} Requires: %{name}-data = %{version}-%{release} # Libint can have API breakage between releases Requires: libint(api)%{?_isa} = %{_libint_apiversion} %description libs This package contains the shared libraries needed to run programs dynamically linked with %{name}, the scientific computing toolkit, based on mpqc computational chemistry package from Sandia Labs. %package devel Summary: Development headers and libraries for %{name} Requires: %{name}-libs%{?_isa} = %{version}-%{release} %description devel This package contains the header files and static libraries needed to build programs linked with %{name}, the scientific computing toolkit, based on mpqc computational chemistry package from Sandia Labs. %prep %setup -q %patch -P0 -p1 %patch -P1 -p1 %patch -P2 -p1 -b .cpp11 sed -i -e 's,molrender.in,%{_datadir}/molrender/molrender.in,g' src/bin/molrender/tkmolrender.in sed -i -e 's,prefix/lib,prefix/%{_lib},g' configure.in # fixup for modern autoreconf mv configure.in configure.ac sed -i -r -e 's/AC_DEFINE\(([^)]*)\)/AC_DEFINE([\1],1,[\1])/g' configure.ac sed -i -r -e 's/AC_DEFINE_UNQUOTED\(([^,]*),([^)]*)\)/AC_DEFINE_UNQUOTED([\1],\2,[\1])/g' configure.ac sed -i -r -e 's/AC_DEFINE_DIR\(([^,]*),([^)]*)\)/AC_DEFINE_DIR([\1],\2,[\1])/g' configure.ac sed -i -r -e 's/AC_CANONICAL_SYSTEM/AC_CANONICAL_SYSTEM\nAC_DEFINE([SHMTYPE], [void *], [data type for shmat])/g' configure.ac sed -i -r -e 's/AC_DEFINE\(\[CXX_RESTRICT\],1,\[CXX_RESTRICT\]\)/AC_DEFINE([restrictxx],[restrict],[have restrict keyword]),AC_DEFINE([restrictxx],[],[do not have restrict keyword])/g' configure.ac # Make configure.ac c99 conformant, -Werror=implicit-int -Werror=implicit-function-declaration sed -i -e '\@main.*FF@s|main|extern void FF(void); int main|' configure.ac rm -f lib/autoconf/libtool.m4 # end autoreconf fixup cat >molrender.desktop << EOF [Desktop Entry] Name=Molrender Comment=Graphically render 3D molecules Exec=%{_bindir}/tkmolrender Icon=applications-science Terminal=false Type=Application Categories=Education;Science;Chemistry;Physics; Version=1.0 EOF %build export CXXFLAGS="-std=c++14 $RPM_OPT_FLAGS" export F77=gfortran autoreconf -v -f -i -I lib/autoconf %configure --enable-shared --disable-static \ --enable-threads --disable-parallel \ --includedir="%{_includedir}/mpqc" \ --with-cxx-optflags="$CXXFLAGS" \ --with-cc-optflags="$CFLAGS" \ --with-libs="-lflexiblas" sed -i 's|.rpath .libdir||g' bin/sc-config sed -i 's|^hardcode_libdir_flag_spec=.*|hardcode_libdir_flag_spec=""|g' libtool sed -i 's|^runpath_var=LD_RUN_PATH|runpath_var=DIE_RPATH_DIE|g' libtool make %{?_smp_mflags} cd doc make make man1 make man3 %install make installroot="%{buildroot}" INSTALL="install -p" install make installroot="%{buildroot}" INSTALL="install -p" install_devel # rename some man pages with sc_ prefix find doc/man/man3 -type f | grep -v '/sc' | while read a; do m=$(basename $a) d=$(dirname $a) mv "$a" "$d/sc_$m" done # install the man pages mkdir %{buildroot}%{_mandir} cp -r -p doc/man/* %{buildroot}%{_mandir} install -D -p -m 644 src/bin/molrender/molrender.in %{buildroot}%{_datadir}/molrender/molrender.in install -D -p -m 644 molrender.desktop %{buildroot}%{_datadir}/applications/molrender.desktop desktop-file-validate %{buildroot}%{_datadir}/applications/molrender.desktop find %{buildroot}%{_libdir} -name *.la -exec rm -rf {} \; find %{buildroot}%{_libdir} -name *.so.* -exec chmod 755 {} \; sed -i -e "1,1s,^.*$,#!/usr/bin/perl," %{buildroot}%{_bindir}/sc-mkf77sym sed -i -e "1,1s,^.*$,#!/usr/bin/perl -I%{_datadir}/mpqc/${_version}/perl," %{buildroot}%{_bindir}/chkmpqcout chmod 755 %{buildroot}%{_bindir}/chkmpqcout # Fix up sc-config all_libs sed -i %{buildroot}%{_bindir}/sc-config \ -e 's|^LIBSUF=la$|LIBSUF=so|' \ -e '\@all_sclibs@s|\(lib[^ \t][^ \t]*\)\.la|\1.so|g' \ -e 's|-L[^ \t]*gcc[^ \t]*||g' \ %{nil} # And rename arch-dependent script to arch-dependent name for f in \ sc-config \ sc-libtool \ %{nil} do mv %{buildroot}%{_bindir}/${f}{,-$(arch)} cat %{SOURCE1} | sed -e "s|@BINARY@|$f|" > %{buildroot}%{_bindir}/${f} chmod 0755 %{buildroot}%{_bindir}/${f} done %ldconfig_scriptlets libs %files %doc CHANGES CITATION README %{_bindir}/mpqc %{_bindir}/chkmpqcout %{_bindir}/scls %{_bindir}/scpr %{_bindir}/*run %{_mandir}/man1/mpqc* %{_mandir}/man1/scls* %{_mandir}/man1/scpr* %{_bindir}/molrender %{_bindir}/tkmolrender %{_datadir}/molrender %{_datadir}/applications/molrender.desktop %{_mandir}/man1/molrender* %files data %{_datadir}/mpqc %license LICENSE COPYING COPYING.LIB %files doc %doc doc/html %license LICENSE COPYING COPYING.LIB %files libs %{_libdir}/lib*.so.* %files devel %{_bindir}/sc-* %{_libdir}/lib*.so %{_includedir}/mpqc %{_mandir}/man1/sc-* %{_mandir}/man3/sc* %changelog * Mon Sep 02 2024 Miroslav Suchý - 2.3.1-60 - convert license to SPDX * Thu Jul 18 2024 Fedora Release Engineering - 2.3.1-59 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Fri May 31 2024 Mamoru TASAKA - 2.3.1-58 - Update %%patch usage for recent rpm * Thu Jan 25 2024 Fedora Release Engineering - 2.3.1-57 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Sun Jan 21 2024 Fedora Release Engineering - 2.3.1-56 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Thu Jul 20 2023 Fedora Release Engineering - 2.3.1-55 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Thu Jan 19 2023 Fedora Release Engineering - 2.3.1-54 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Sun Nov 27 2022 Mamoru TASAKA - 2.3.1-53 - Make configure (wrt Fortran symbol detection) c99 conformant for -Werror=implicit-int -Werror=implicit-function-declaration * Thu Jul 21 2022 Fedora Release Engineering - 2.3.1-52 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Thu Jan 20 2022 Fedora Release Engineering - 2.3.1-51 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Thu Jul 22 2021 Fedora Release Engineering - 2.3.1-50 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jan 26 2021 Fedora Release Engineering - 2.3.1-49 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Sun Aug 16 2020 Iñaki Úcar - 2.3.1-48 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Tue Jul 28 2020 Fedora Release Engineering - 2.3.1-47 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Mon Jul 27 2020 Jeff Law - 2.3.1-46 - Use C++14 as this code is not C++17 ready * Wed Jan 29 2020 Fedora Release Engineering - 2.3.1-45 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Thu Jul 25 2019 Fedora Release Engineering - 2.3.1-44 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Fri Feb 01 2019 Fedora Release Engineering - 2.3.1-43 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Fri Jul 13 2018 Fedora Release Engineering - 2.3.1-42 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Thu Feb 08 2018 Fedora Release Engineering - 2.3.1-41 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Wed Jan 31 2018 Mamoru TASAKA - 2.3.1-40 - F-28: rebuild against gfortran 8 * Thu Aug 03 2017 Fedora Release Engineering - 2.3.1-39 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 2.3.1-38 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Mon May 15 2017 Fedora Release Engineering - 2.3.1-37 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild * Fri Feb 10 2017 Fedora Release Engineering - 2.3.1-36 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Mon Jan 30 2017 Mamoru TASAKA - 2.3.1-35 - F-26: rebuild against gfortran 7 * Fri May 6 2016 Mamoru TASAKA - 2.3.1-34 - Fix up sc-config all_sclibs - Rename arch-dependent scripts into arch-dependent names - Kill -doc dependency from -data * Sun Apr 24 2016 Mamoru TASAKA - 2.3.1-33 - C++11 build fix by using constexpr * Thu Feb 04 2016 Fedora Release Engineering - 2.3.1-32 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Wed Jun 17 2015 Fedora Release Engineering - 2.3.1-31 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Sat May 02 2015 Kalev Lember - 2.3.1-30 - Rebuilt for GCC 5 C++11 ABI change * Thu Sep 11 2014 Susi Lehtola - 2.3.1-29 - Libint require needs to be in -libs, not main package. * Thu Sep 11 2014 Susi Lehtola - 2.3.1-28.1 - Forgot to do buildroot override. * Tue Sep 09 2014 Susi Lehtola - 2.3.1-28 - Requires: libint(api). * Sun Aug 17 2014 Fedora Release Engineering - 2.3.1-27 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Tue Jun 17 2014 Yaakov Selkowitz - 2.3.1-26 - Fix FTBFS with -Werror=format-security (#1106244) - Update to recent packaging guidelines * Sat Jun 07 2014 Fedora Release Engineering - 2.3.1-25 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Mon Dec 23 2013 Susi Lehtola - 2.3.1-24 - Fix build against new atlas. - Rebuild against libint. * Sat Aug 03 2013 Fedora Release Engineering - 2.3.1-23 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild * Wed Jul 17 2013 Petr Pisar - 2.3.1-22 - Perl 5.18 rebuild * Fri Mar 29 2013 Carl Byington 2.3.1-21 - add autoreconf for aarch64 * Thu Feb 14 2013 Fedora Release Engineering - 2.3.1-20 - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild * Wed Jul 25 2012 Jussi Lehtola - 2.3.1-19 - Rebuild due to changed libint. * Fri Jul 20 2012 Fedora Release Engineering - 2.3.1-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild * Tue Feb 28 2012 Fedora Release Engineering - 2.3.1-17 - Rebuilt for c++ ABI breakage * Fri Jan 13 2012 Fedora Release Engineering - 2.3.1-16 - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild * Wed Feb 09 2011 Fedora Release Engineering - 2.3.1-15 - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild * Wed Dec 08 2010 Carl Byington 2.3.1-14 - rebuild for libint changes * Wed Jul 07 2010 Carl Byington 2.3.1-13 - Subpackage Licensing, main package requires -libs to get license files. -data requires -doc with another copy of the license files. * Fri Jan 08 2010 Carl Byington 2.3.1-12 - cp -p to preserve time stamps. - remove assumption that mandir = datadir/man * Wed Jan 06 2010 Carl Byington 2.3.1-11 - rename some man pages with sc_ prefix * Wed Jan 06 2010 Carl Byington 2.3.1-10 - remove rpath from sc-config script - move include files down one level into mpqc directory * Tue Jan 05 2010 Carl Byington 2.3.1-9 - remove rpath from binaries - remove patch backups - use rpm build compiler flags * Mon Jan 04 2010 Carl Byington 2.3.1-8 - use blas and lapack from atlas. * Sat Jan 02 2010 Carl Byington 2.3.1-7 - add libint-devel to speed up computations. - drop mpich2-devel for now. - add atlas-devel * Wed Dec 09 2009 Carl Byington 2.3.1-6 - install -p to preserve timestamps - trim changelog * Wed Dec 09 2009 Carl Byington 2.3.1-5 - reset release to -5, renumber older releases to compensate for typo in release numbers, started at -11 rather than -1. * Sat Dec 05 2009 Carl Byington 2.3.1-4 - disable parallel, did not help with ghemical anyway, and conflicts with current mpich. * Thu Dec 03 2009 Carl Byington 2.3.1-3 - re-enable parallel to try to use multiple cpus. * Wed Dec 02 2009 Carl Byington 2.3.1-2 - merge molrender subpackage into main package - remove static libraries - fix permissions on installed shared libraries - trim changelog - move license file to -libs package so it is always installed * Sun Nov 29 2009 Carl Byington 2.3.1-1 - convert to fedora compatible spec file - convert spec file to utf8 coding - use applications-science for molrender icon - install sample molrender.in file - patch tkmolrender to reference the installed molrender.in - add buildrequires desktop-file-utils - changes for fedora review * Wed Oct 14 2009 Guillaume Bedot 2.3.1-8mdv2010.0 - Revision: 457268 - Fix linkage and sc-config