%if 0%{?fedora} >= 33 %bcond_without flexiblas %endif %if %{with flexiblas} %global blaslib flexiblas %else %global blaslib blis %endif Name: ergo Version: 3.8.2 Release: 4%{?dist} Summary: A program for large-scale self-consistent field calculations License: GPLv3+ URL: http://www.ergoscf.org Source0: http://ergoscf.org/source/tarfiles/ergo-%{version}.tar.gz BuildRequires: %{blaslib}-devel BuildRequires: blis-devel BuildRequires: gcc BuildRequires: gcc-c++ BuildRequires: gcc-gfortran BuildRequires: doxygen # For tests BuildRequires: bc BuildRequires: make # Doesn't build on i686 ExcludeArch: %{ix86} %description Ergo is a quantum chemistry program for large-scale self-consistent field calculations. Key features of the Ergo program: * Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory. * Uses Gaussian basis sets. * Both core and valence electrons are included in the calculations. * Both restricted and unrestricted models are implemented for energy calculations. * Implements a broad range of both pure and hybrid Kohn-Sham density functionals. * Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. * Linear scaling is achieved not only in terms of CPU usage but also memory utilization. * The time consuming parts of the code are currently parallelized using the shared-memory paradigm. Linear response calculations of polarizabilities and excitation energies are possible for the restricted reference density, although complete linear scaling is in the current implementation not achieved since full dense matrices are still used in parts of the linear response implementation. %package doc Summary: Documentation for ergo %if 0%{?rhel} > 5 || 0%{?fedora} > 12 BuildArch: noarch %endif %description doc This package contains the documentation for ergo. %prep %setup -q -n ergo-%{version} %build # Compilers to use export CXX=g++ export CC=gcc export F77=gfortran # Use OpenMP parallellization export CFLAGS="%{optflags} -fopenmp" export CXXFLAGS="${CFLAGS}" export FFLAGS="${CFLAGS}" # Linker flags %if %{with flexiblas} export LIBS="-lflexiblas" export FLEXIBLAS=blis-openmp %else export LIBS="-lbliso" %endif # Build program %configure --disable-linalgebra-templates make %{?_smp_mflags} V=1 # Build documentation doxygen %install rm -rf %{buildroot} make install DESTDIR=%{buildroot} # Install basis sets mkdir -p %{buildroot}%{_datadir}/%{name} cp -a basis %{buildroot}%{_datadir}/%{name} chmod 644 %{buildroot}%{_datadir}/%{name}/basis/* rm %{buildroot}%{_datadir}/%{name}/basis/Makefile* %check # The check phase runs calculations, so it can be quite slow. make check VERBOSE=1 %files %license COPYING ergo_license_long.txt %doc README ergo_release_notes* %{_bindir}/ergo %{_datadir}/%{name} %files doc %doc COPYING documentation/html/* %changelog * Wed Jul 17 2024 Fedora Release Engineering - 3.8.2-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Wed Jan 24 2024 Fedora Release Engineering - 3.8.2-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Fri Jan 19 2024 Fedora Release Engineering - 3.8.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Mon Jul 24 2023 Susi Lehtola - 3.8.2-1 - Update to 3.8.2. * Wed Jul 19 2023 Fedora Release Engineering - 3.8-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Thu Jan 19 2023 Fedora Release Engineering - 3.8-12 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Thu Jul 21 2022 Fedora Release Engineering - 3.8-11 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Thu Jan 20 2022 Fedora Release Engineering - 3.8-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Wed Jul 21 2021 Fedora Release Engineering - 3.8-9 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Thu Feb 18 2021 Susi Lehtola - 3.8-8 - Disable i386 again since it's not building. * Tue Jan 26 2021 Fedora Release Engineering - 3.8-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Fri Nov 13 2020 Susi Lehtola - 3.8-6 - Resurrect i386 and switch to BLIS. * Sun Aug 16 2020 Iñaki Úcar - 3.8-5 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Tue Aug 11 2020 Susi Lehtola - 3.8-4 - Disable i386 architectures they are no longer supported. * Sat Aug 01 2020 Fedora Release Engineering - 3.8-3 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Mon Jul 27 2020 Fedora Release Engineering - 3.8-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Feb 04 2020 Susi Lehtola - 3.8-1 - Update to 3.8. * Tue Jan 28 2020 Fedora Release Engineering - 3.7-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Wed Jul 24 2019 Fedora Release Engineering - 3.7-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Thu Jan 31 2019 Fedora Release Engineering - 3.7-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Thu Jul 12 2018 Fedora Release Engineering - 3.7-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Tue Jul 10 2018 Susi Lehtola - 3.7-1 - Update to 3.7, trying to fix issues. * Sat Jun 23 2018 Susi Lehtola - 3.6-2 - Fix FTBFS. * Wed Feb 28 2018 Susi Lehtola - 3.6-1 - Added gcc-c++ buildrequires. - Update to 3.6. * Wed Feb 07 2018 Fedora Release Engineering - 3.4-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Wed Aug 02 2017 Fedora Release Engineering - 3.4-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 3.4-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Mon May 15 2017 Fedora Release Engineering - 3.4-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild * Fri Feb 10 2017 Fedora Release Engineering - 3.4-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Wed Feb 03 2016 Fedora Release Engineering - 3.4-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Mon Sep 21 2015 Susi Lehtola - 3.4-1 - Update to 3.4. * Wed Jun 17 2015 Fedora Release Engineering - 3.3.1-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Sat May 02 2015 Kalev Lember - 3.3.1-4 - Rebuilt for GCC 5 C++11 ABI change * Sat Aug 16 2014 Fedora Release Engineering - 3.3.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Sat Jun 07 2014 Fedora Release Engineering - 3.3.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Wed Sep 25 2013 Susi Lehtola - 3.3.1-1 - Update to 3.3.1. * Sun Sep 22 2013 Susi Lehtola - 3.3-1 - Update to 3.3. * Sat Aug 03 2013 Fedora Release Engineering - 3.2.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild * Wed Feb 13 2013 Fedora Release Engineering - 3.2.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild * Wed Nov 21 2012 Jussi Lehtola - 3.2.1-1 - Update to 3.2.1, fixing operation with global basis set library. * Mon Sep 17 2012 Jussi Lehtola - 3.2-2 - Fix tests on i686. * Thu Jul 05 2012 Jussi Lehtola - 3.2-1 - Update to 3.2. * Thu Aug 11 2011 Jussi Lehtola - 3.1-1 - Update to 3.1. * Wed Apr 27 2011 Jussi Lehtola - 3.0-1 - Initial release.