Name: ergo Version: 3.2.1 Release: 1%{?dist} Summary: A program for large-scale self-consistent field calculations Group: Applications/Engineering License: GPLv3+ URL: http://www.ergoscf.org Source0: http://ergoscf.org/source/tarfiles/ergo-%{version}.tar.gz BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX) BuildRequires: atlas-devel BuildRequires: gcc-gfortran BuildRequires: doxygen # For tests BuildRequires: bc %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 Group: Documentation %if 0%{?rhel} > 5 || 0%{?fedora} > 12 BuildArch: noarch %endif %description doc This package contains the documentation for ergo. %prep %setup -q %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 export LDFLAGS="-L%{_libdir}/atlas -fopenmp" export LIBS="-llapack -latlas" # Build program %configure 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 %clean rm -rf %{buildroot} %files %defattr(-,root,root,-) %doc ChangeLog COPYING README ergo_license_long.txt ergo_release_notes* %{_bindir}/ergo %{_bindir}/bin2m %{_datadir}/%{name} %files doc %defattr(-,root,root,-) %doc COPYING documentation/html/* %changelog * Wed Nov 21 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 3.2.1-1 - Update to 3.2.1, fixing operation with global basis set library. * Mon Sep 17 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 3.2-2 - Fix tests on i686. * Thu Jul 05 2012 Jussi Lehtola <jussilehtola@fedoraproject.org> - 3.2-1 - Update to 3.2. * Thu Aug 11 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 3.1-1 - Update to 3.1. * Wed Apr 27 2011 Jussi Lehtola <jussilehtola@fedoraproject.org> - 3.0-1 - Initial release.