File freeon.spec of Package freeon

#
# freeon.spec
#
# Copyright (c) 2014 Christoph Junghans <junghans@votca.org>
#
# Licensed under the Apache Software License (ASL 2.0)
#

Name:    freeon
Version: 1.0.8
Release: 0

Source: %{name}-%{version}.tar.bz2
URL: http://www.freeon.org
Summary: An experimental suite of programs for linear scaling quantum chemistry
Group: Productivity/Scientific/Chemistry
License: GPL-2.0

BuildRoot:  %{_tmppath}/%{name}-%{version}-build

%if %{defined fedora}
BuildRequires:  gcc-gfortran
%else
BuildRequires:  gcc-fortran
%endif
BuildRequires:  gcc-c++
BuildRequires:  blas-devel
BuildRequires:  lapack-devel
BuildRequires:  hdf5-devel
BuildRequires:  python

%description
FreeON is an experimental, open source (GPL) suite of programs for linear scaling
quantum chemistry. It is highly modular, and has been written from scratch for
N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with
HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON 
performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations
(e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or
O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3
dimensions have been implemented through the Lorentz field (Γ-point), and an
internal coordinate geometry optimizer allows full (atom+cell) relaxation using
analytic derivatives. Effective core potentials for energies and forces have been
implemented. Advanced features include O(N) static and dynamic response, as well as
time reversible Born Oppenheimer Molecular Dynamics (MD).

%package -n libbcsr0
Summary:    An experimental suite of programs for linear scaling quantum chemistry
Group:      Productivity/Scientific/Chemistry

%description -n libbcsr0
FreeON is an experimental, open source (GPL) suite of programs for linear scaling
quantum chemistry. It is highly modular, and has been written from scratch for
N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with
HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON 
performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations
(e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or
O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3
dimensions have been implemented through the Lorentz field (Γ-point), and an
internal coordinate geometry optimizer allows full (atom+cell) relaxation using
analytic derivatives. Effective core potentials for energies and forces have been
implemented. Advanced features include O(N) static and dynamic response, as well as
time reversible Born Oppenheimer Molecular Dynamics (MD).

This package contains libbcsr of freeon.

%package -n libfreeonmodules0
Summary:    An experimental suite of programs for linear scaling quantum chemistry
Group:      Productivity/Scientific/Chemistry

%description -n libfreeonmodules0
FreeON is an experimental, open source (GPL) suite of programs for linear scaling
quantum chemistry. It is highly modular, and has been written from scratch for
N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with
HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON 
performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations
(e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or
O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3
dimensions have been implemented through the Lorentz field (Γ-point), and an
internal coordinate geometry optimizer allows full (atom+cell) relaxation using
analytic derivatives. Effective core potentials for energies and forces have been
implemented. Advanced features include O(N) static and dynamic response, as well as
time reversible Born Oppenheimer Molecular Dynamics (MD).

This package contains libfreeonmodules of freeon.

%package devel
Summary:    An experimental suite of programs for linear scaling quantum chemistry
Group:      Development/Libraries/C and C++
Requires:   freeon = %{version}-%{release}

%description devel
FreeON is an experimental, open source (GPL) suite of programs for linear scaling
quantum chemistry. It is highly modular, and has been written from scratch for
N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with
HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON 
performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations
(e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or
O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3
dimensions have been implemented through the Lorentz field (Γ-point), and an
internal coordinate geometry optimizer allows full (atom+cell) relaxation using
analytic derivatives. Effective core potentials for energies and forces have been
implemented. Advanced features include O(N) static and dynamic response, as well as
time reversible Born Oppenheimer Molecular Dynamics (MD).

This package contains development headers and libraries for freeon.

%prep
%setup -q

%build
%if %{defined fedora}
%global __python %{__python3}
%endif
%configure --disable-static
make # no %{?_smp_mflags} to save memory

%install
make install DESTDIR=%{buildroot}
%if %{undefined fedora}
#fix python libdir on OpenSuse
[ %{_libdir} = %{_libexecdir} ] || mv %{buildroot}/%{_libexecdir}/python* %{buildroot}/%{_libdir}
chmod +x %{buildroot}%{python_sitearch}/*.py
%endif

%post -n libbcsr0 -p /sbin/ldconfig
%post -n libfreeonmodules0 -p /sbin/ldconfig
%postun -n libfreeonmodules0 -p /sbin/ldconfig
%postun -n libbcsr0 -p /sbin/ldconfig

%files
%defattr(-,root,root,-)
%{_bindir}/*
%{python_sitearch}/*
%{_datadir}/freeon

%files devel
%defattr(-,root,root,-)
%{_includedir}/*.h
%{_libdir}/lib*.so
%{_libdir}/lib*.la

%files -n libbcsr0
%defattr(-,root,root,-)
%{_libdir}/libbcsr.so.*

%files -n libfreeonmodules0
%defattr(-,root,root,-)
%{_libdir}/libfreeonmodules.so.*

%changelog