# Copyright (c) 2016 Dave Love, Liverpool University
# MIT licence, per Fedora policy.

%global summ Pole EXpansion and Selected Inversion for electronic structure
Name:		pexsi
Version:	0.10.1
Release:	1%{?dist}
Summary:	%summ
License:	BSD
URL:		https://math.berkeley.edu/~linlin/pexsi/
Source0:	https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v%version.tar.gz
Source1:        pexsi-make.inc
BuildRequires:	superlu_dist-openmpi-devel openmpi-devel openblas-devel
BuildRequires:  ptscotch-openmpi-devel-parmetis metis-devel
BuildRequires:	%{?el6:devtoolset-6-}gcc-c++

# for library soname
%global major 0
%global minor 0
%global sover %major.%minor

%global desc \
The Pole EXpansion and Selected Inversion (PEXSI) method is a fast\
method for electronic structure calculation based on Kohn-Sham density\
functional theory.  It efficiently evaluates certain selected elements\
of matrix functions, e.g., the Fermi-Dirac function of the KS\
Hamiltonian, which yields a density matrix.  It can be used as an\
alternative to diagonalization methods for obtaining the density,\
energy and forces in electronic structure calculations.  The PEXSI\
library is written in C++, and uses message passing interface (MPI) to\
parallelize the computation on distributed memory computing systems\
and achieve scalability on more than 10,000 processors.\
\
From numerical linear algebra perspective, the PEXSI library can be\
used as a general tool for evaluating certain selected elements of a\
matrix function, and therefore has application beyond electronic\
structure calculation as well.

%description
%desc

%package openmpi
Summary:	%summ - openmpi
Requires:       openmpi%{_isa}

%description openmpi
%desc

This is the openmpi version.

%package openmpi-devel
Summary: Development files for %name
Requires: %name%{?_isa} = %version-%release
Requires: openmpi-devel%{?_isa}

%description openmpi-devel
Development files for %name

%prep
%setup -q -n pexsi_v%version
cp %SOURCE1 make.inc


%build
%{?el6:. /opt/rh/devtoolset-6/enable}
%_openmpi_load
make %{?_smp_mflags} PEXSI_DIR="$(pwd)" PAR_ND_LIBRARY=ptscotch SEQ_ND_LIBRARY=scotch
mkdir so
pushd so
ar x ../src/libpexsi_linux_v%version.a
mpicc -shared -Wl,-soname=libpexsi.so.%sover -o ../libpexsi.so.%sover *.o \
      -lsuperlu_dist -lopenblas
popd
#ln -s libpexsi.so.%sover libpexsi.so
#LD_LIBRARY_PATH=$(pwd):$LD_LIBRARY_PATH \
  make %{?_smp_mflags} PEXSI_DIR="$(pwd)" -C examples


%install
%_openmpi_load
make install finstall PEXSI_BUILD_DIR=%{buildroot} PEXSI_DIR="$(pwd)"
mkdir -p %buildroot$MPI_INCLUDE %buildroot$MPI_LIB
mv %buildroot/include %buildroot$MPI_INCLUDE
rm -r %buildroot/lib
mv libpexsi.so* %buildroot$MPI_LIB
ln -s libpexsi.so.%sover %buildroot$MPI_LIB/libpexsi.so
ln -s libpexsi.so.%sover %buildroot$MPI_LIB/libpexsi.so.%major

%check
%_openmpi_load
cd examples
mpirun -n 4 driver_ksdft_linux_v%version

%{!?_licensedir:%global license %doc}
%files openmpi
%license LICENSE
%_libdir/openmpi/lib/libpexsi.so.*

%files openmpi-devel
%doc doc/* examples
%_includedir/openmpi-%_arch/*
%_libdir/openmpi/lib/libpexsi.so

%changelog
* Thu Nov 17 2016 Dave Love <loveshack@fedoraproject.org> - 0.10.1-1
- New version with support for superlu_dist 5

* Tue Oct 18 2016 Dave Love <loveshack@fedoraproject.org> - 0.9.2-1
- Initial packaging