Name:		ergo

Version:	3.4

Release:	7%{?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)

%ifarch %ix86 x86_64

BuildRequires:	openblas-devel

%else

BuildRequires:	atlas-devel

%endif

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 -n ergo-3.4

%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"

%ifarch %ix86 x86_64

export LIBS="-lopenblaso"

%else

%if 0%{?fedora} >= 20 || 0%{?rhel} >= 7

export LIBS="-lsatlas"

%else

export LIBS="-llapack -lf77blas -latlas"

%endif

%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

%clean

rm -rf %{buildroot}

%files

%defattr(-,root,root,-)

%doc ChangeLog COPYING README ergo_license_long.txt ergo_release_notes*

%{_bindir}/ergo

%{_datadir}/%{name}

%files doc

%defattr(-,root,root,-)

%doc COPYING documentation/html/*

%changelog

* Wed Feb 07 2018 Fedora Release Engineering <releng@fedoraproject.org> - 3.4-7

- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild

* Wed Aug 02 2017 Fedora Release Engineering <releng@fedoraproject.org> - 3.4-6

- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild

* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 3.4-5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild

* Mon May 15 2017 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.4-4

- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild

* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 3.4-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild

* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 3.4-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild

* Mon Sep 21 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.4-1

- Update to 3.4.

* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.1-5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild

* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 3.3.1-4

- Rebuilt for GCC 5 C++11 ABI change

* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.1-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild

* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.1-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild

* Wed Sep 25 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.3.1-1

- Update to 3.3.1.

* Sun Sep 22 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.3-1

- Update to 3.3.

* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.2.1-3

- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild

* Wed Feb 13 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.2.1-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild

* 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.