# Warning:

# Anyone editing this spec file please make sure the same spec file

# works on other fedora and epel releases, which are supported by this software.

# No quick Rawhide-only fixes will be allowed.

%if 0%{?el6} || 0%{?el7}

gpaw-1.5 requires numpy 1.9 or newer

%quit

%endif

%if 0%{?el6}

# Error: No Package found for mpich-devel on el6

ExcludeArch: ppc64

%endif

%if 0%{?fedora} >= 21 || 0%{?el7} || 0%{?el6}

%global blacs_libs 'mpiblacs'

%else

%global	blacs_libs 'mpiblacsCinit', 'mpiblacs'

%endif

Name:			gpaw

Version:		1.5.2

Release:		2%{?dist}

Summary:		A grid-based real-space PAW method DFT code

License:		GPLv3+

URL:			https://wiki.fysik.dtu.dk/gpaw/

Source0:		https://gitlab.com/%{name}/%{name}/-/archive/%{version}/%{name}-%{version}.tar.gz

BuildRequires:		time

BuildRequires:		libxc-devel

BuildRequires:		hdf5-devel

BuildRequires:		openblas-devel

BuildRequires:		python3-devel

BuildRequires:		python3-scipy

BuildRequires:		python3-ase

BuildRequires:		%{name}-setups

%global desc_base \

GPAW is a density-functional theory (DFT) Python code based\

on the projector-augmented wave (PAW) method and the\

atomic simulation environment (ASE). It uses real-space uniform grids and\

multigrid methods or atom-centered basis-functions.

%global _description\

%{desc_base}

%description %_description

%package common

Summary:		%{name} - common files

Requires:		%{name}-setups

BuildArch:		noarch

%description common

%{desc_base}

This package contains the common data files.

%package -n python3-%{name}

Summary:		A grid-based real-space PAW method DFT code for Python 3

Requires:		python3-ase

Requires:		python3-scipy

Requires:		%{name}-common = %{version}-%{release}

%description -n python3-%{name}

%{desc_base}

%package -n python3-%{name}-openmpi

Summary:		python3-%{name} - openmpi version

BuildRequires:		openssh-clients

BuildRequires:		openmpi-devel

BuildRequires:		scalapack-openmpi-devel

BuildRequires:		blacs-openmpi-devel

BuildRequires:		hdf5-openmpi-devel

Requires:		python3-%{name} = %{version}-%{release}

Requires:		%{name}-common = %{version}-%{release}

%if 0%{?el6}

BuildRequires:		scalapack-openmpi

BuildRequires:		blacs-openmpi

BuildRequires:		hdf5-openmpi

%endif

%if 0%{?el7} || 0%{?el6}

Requires:		scalapack-openmpi

Requires:		blacs-openmpi

Requires:		hdf5-openmpi

%endif

%description -n python3-%{name}-openmpi

%{desc_base}

This package contains the openmpi Python 3 version.

%package -n python3-%{name}-mpich

Summary:		python3-%{name} - mpich version

BuildRequires:		mpich-devel

BuildRequires:		scalapack-mpich-devel

BuildRequires:		blacs-mpich-devel

BuildRequires:		hdf5-mpich-devel

Requires:		python3-%{name} = %{version}-%{release}

Requires:		%{name}-common = %{version}-%{release}

%if 0%{?el6}

BuildRequires:		scalapack-mpich

BuildRequires:		blacs-mpich

BuildRequires:		hdf5-mpich

%endif

%if 0%{?el7} || 0%{?el6}

Requires:		scalapack-mpich

Requires:		blacs-mpich

Requires:		hdf5-mpich

%endif

%description -n python3-%{name}-mpich

%{desc_base}

This package contains the mpich Python 3 version.

%prep

%setup -qTc -a 0

mv %{name}-%{version} python3

# do not link lapack when linking to openblas

sed -i "s/'openblas', 'lapack'/'openblas'/" python3/config.py

# if only libpython3.4.m.so instead of libpython3.4.so present http://legacy.python.org/dev/peps/pep-3149/

sed -i "s/' -lpython%s' % cfgDict\['VERSION'\]/' ' + cfgDict['BLDLIBRARY']/" python3/config.py

# revert Debian-centric naming of scalapack/blacs

sed -i "s/scalapack-openmpi/scalapack/" python3/customize.py

sed -i "s/blacsCinit-openmpi/scalapack/" python3/customize.py

sed -i "s/blacs-openmpi/scalapack/" python3/customize.py

# s390x support: https://gitlab.com/gpaw/gpaw/merge_requests/245

sed -i "s/'aarch64'/'aarch64', 's390x'/" python3/config.py

cp -p python3/LICENSE .

# fix the python version in the scripts

find python3/tools -type f | xargs sed -i '1s|^#!/usr/bin/env python.*|#!/usr/bin/env python3|'

%build

%set_build_flags

# To avoid replicated code define a macro

%global dobuild() \

${PYTHON} setup.py build && \

mv build build$MPI_SUFFIX && \

${PYTHON} setup.py clean

# build serial version (_gpaw.so/_gpaw_hdf5.so will be taken from it)

# disable scalapack

sed -i 's/# scalapack =.*/scalapack = False/' python3/customize.py

# enable hdf5

sed -i "s/.*hdf5 =.*/hdf5 = True; libraries += ['hdf5']/" python3/customize.py

echo "extra_compile_args += ['-fPIC']" >> python3/customize.py

# disable hdf5

# build/temp.linux-x86_64-3.4/c/hdf5.o: In function `init_gpaw_hdf5':

# hdf5.c:(.text+0x1192): undefined reference to `Py_InitModule'

sed -i "s/.*hdf5 =.*/hdf5 = False/" python3/customize.py

pushd python3

MPI_SUFFIX=_serial PYTHON=python3 %dobuild

popd

# build openmpi version

%{_openmpi_load}

# enable scalapack

sed -i 's/.*scalapack =.*/scalapack = True/' python3/customize.py

sed -i "s/'scalapack'/%{blacs_libs}, 'scalapack'/" python3/customize.py

# enable parallel hdf5

sed -i "s|.*hdf5 =.*|hdf5 = True; import os; extra_link_args += [os.path.join(os.environ['MPI_LIB'], 'libhdf5.so')]|" python3/customize.py

# force mpicc

sed -i 's/# compiler =.*/compiler = "mpicc"/' python3/customize.py

# build/temp.linux-x86_64-3.4/c/hdf5.o: In function `init_gpaw_hdf5':

# hdf5.c:(.text+0x1192): undefined reference to `Py_InitModule'

sed -i "s/.*hdf5 =.*/hdf5 = False/" python3/customize.py

pushd python3

PYTHON=python3 %dobuild

popd

%{_openmpi_unload}

# build mpich version

%{_mpich_load}

# enable scalapack

sed -i 's/.*scalapack =.*/scalapack = True/' python3/customize.py

sed -i "s/'scalapack'/%{blacs_libs}, 'scalapack'/" python3/customize.py

# enable parallel hdf5

sed -i "s|.*hdf5 =.*|hdf5 = True; import os; extra_link_args += [os.path.join(os.environ['MPI_LIB'], 'libhdf5.so')]|" python3/customize.py

# force mpicc

sed -i 's/# compiler =.*/compiler = "mpicc"/' python3/customize.py

# build/temp.linux-x86_64-3.4/c/hdf5.o: In function `init_gpaw_hdf5':

# hdf5.c:(.text+0x1192): undefined reference to `Py_InitModule'

sed -i "s/.*hdf5 =.*/hdf5 = False/" python3/customize.py

pushd python3

PYTHON=python3 %dobuild

popd

%{_mpich_unload}

%install

# disable scalapack

sed -i 's/.*scalapack =.*/scalapack = False/' python3/customize.py

# disable mpicc

sed -i 's/compiler = "mpicc"/#compiler = "mpicc"/' python3/customize.py

# disable hdf5

sed -i "s|.*hdf5 =.*|#hdf5 = False|" python3/customize.py

# To avoid replicated code define a macro

%global doinstall() \

CFLAGS="$RPM_OPT_FLAGS" ${PYTHON} setup.py install --skip-build --prefix=$RPM_BUILD_ROOT%{_prefix}

pushd python3

mv build_serial build

PYTHON=python3 %doinstall

popd

# copy parallel executables

%global doinstall_executable() \

mkdir -p $RPM_BUILD_ROOT/$MPI_BIN&& \

install -p -m 755 build$MPI_SUFFIX/bin.*/%{name}-python $RPM_BUILD_ROOT/$MPI_BIN/%{name}-${PYTHON}$MPI_SUFFIX

# install openmpi version

%{_openmpi_load}

pushd python3

PYTHON=python3 %doinstall_executable

popd

%{_openmpi_unload}

# install mpich version

%{_mpich_load}

pushd python3

PYTHON=python3 %doinstall_executable

popd

%{_mpich_unload}

# Fix shebangs

for f in ${RPM_BUILD_ROOT}%{_bindir}/gpaw{,-analyse-basis,-upfplot,-runscript,-mpisim,-setup,-basis,-plot-parallel-timings}; do

    sed -i 's|^#!/usr/bin/env python3|#!%{_bindir}/python3|g' $f

done

for f in ${RPM_BUILD_ROOT}%{_bindir}/gpaw-runscript; do

    sed -i 's|^#!/usr/bin/env gpaw-python|#!%{_bindir}/python3|g' $f

done

# Make sure python version number occurs only once

for f in ${RPM_BUILD_ROOT}%{_bindir}/gpaw{,-analyse-basis,-upfplot,-runscript,-mpisim,-setup,-basis,-plot-parallel-timings,-runscript}; do

    sed -i 's|^#!%{_bindir}/python33|#!%{_bindir}/python3|g' $f

done

mkdir -p $RPM_BUILD_ROOT%{_datadir}/%{name}

%check

export NPROC=4 # test on 4 cores (scalapack test needs that)

# To avoid replicated code define a macro

%global docheck() \

GPAW_PLATFORM=$($PYTHON -c "from distutils import util, sysconfig; print(util.get_platform()+'-'+sysconfig.get_python_version())")&& \

export PYTHONPATH=`pwd`/build/lib.${GPAW_PLATFORM} \

PATH=`pwd`/tools:${PATH} \

time $GPAW_EXECUTABLE `which gpaw` test --range='linalg/gemm_complex.py,vdw/potential.py' 2>&1 | tee gpaw-test${NPROC}$MPI_SUFFIX.log

# check serial version

pushd python3

MPI_SUFFIX="" PYTHON="python3" GPAW_EXECUTABLE="python3" %docheck

popd

# check openmpi version

%{_openmpi_load}

pushd python3

PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np ${NPROC} build$MPI_SUFFIX/bin.*/%{name}-python" %docheck

popd

%{_openmpi_unload}

# this will fail for mpich2 on el6 - mpd would need to be started ...

# check mpich version

%{_mpich_load}

pushd python3

PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np ${NPROC} build$MPI_SUFFIX/bin.*/%{name}-python" %docheck

popd

%{_mpich_unload}

%files common

%doc LICENSE

%{_bindir}/%{name}*

%files -n python3-%{name}

%{python3_sitearch}/_%{name}*.so

%{python3_sitearch}/%{name}

%{python3_sitearch}/%{name}-%{version}-py*.egg-info

%files -n python3-%{name}-openmpi

%{_libdir}/openmpi%{?_opt_cc_suffix}/bin/%{name}-python3_openmpi

%files -n python3-%{name}-mpich

%{_libdir}/mpich%{?_opt_cc_suffix}/bin/%{name}-python3_mpich

%changelog

* Thu Jul 25 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1.5.2-2

- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild

* Fri May 17 2019 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.5.2-1

- explicit mpi related requires on epel7/epel6

- new upstream release

- remove python2 build process

* Wed Mar 27 2019 Miro Hrončok <mhroncok@redhat.com> - 1.4.0-12

- Subpackage python2-gpaw has been removed

  See https://fedoraproject.org/wiki/Changes/Mass_Python_2_Package_Removal

* Sat Mar 16 2019 Orion Poplawski <orion@nwra.com> - 1.4.0-11

- Rebuild for hdf5 1.10.5

* Thu Feb 14 2019 Orion Poplawski <orion@nwra.com> - 1.4.0-10

- Rebuild for openmpi 3.1.3

* Fri Feb 01 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1.4.0-9

- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild

* Sun Dec 23 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.4.0-8

- Still a problem for python2 in previous commit.

* Sun Dec 23 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.4.0-7

- Switch to openblas on s390x as well.

- Fix shebangs (BZ #1661785).

* Sun Jul 15 2018 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.4.0-6

- explicitly use python3/python2, including gpaw-pythonX

* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1.4.0-5

- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild

* Thu Jun 28 2018 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.4.0-4

- dummy commit to rebuild with f29-python

* Wed Jun 27 2018 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.4.0-3

* patch https://gitlab.com/gpaw/gpaw/issues/147

* Tue Jun 19 2018 Miro Hrončok <mhroncok@redhat.com> - 1.4.0-2

- Rebuilt for Python 3.7

* Fri Jun 08 2018 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.4.0-1

- new upstream release

- drop rhel7 support: Numpy 1.9 is required for python-ase

- requires scipy

- no more git commit in tar directory name

* Wed Feb 07 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1.2.0-7

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

* Mon Oct 23 2017 Susi Lehtola <susi.lehtola@iki.fi> - 1.2.0-6

- Rebuild against libxc 4.

* Sun Aug 20 2017 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 1.2.0-5

- Add Provides for the old name without %%_isa

* Sat Aug 19 2017 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 1.2.0-4

- Python 2 binary package renamed to python2-gpaw

  See https://fedoraproject.org/wiki/FinalizingFedoraSwitchtoPython3

* Wed Aug 02 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.2.0-3

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

* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.2.0-2

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

* Tue Feb 14 2017 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.2.0-1

- gpaw-1.2.0

* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.1.0-29

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

* Mon Dec 19 2016 Miro Hrončok <mhroncok@redhat.com> - 1.1.0-28

- Rebuild for Python 3.6

* Fri Oct 21 2016 Orion Poplawski <orion@cora.nwra.com> - 1.1.0-27

- Rebuild for openmpi 2.0

* Tue Jul 19 2016 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.1.0-26

- https://fedoraproject.org/wiki/Changes/Automatic_Provides_for_Python_RPM_Packages

* Thu Jul 14 2016 Peter Robinson <pbrobinson@fedoraproject.org> 1.1.0-25

- openblas supported on Power64

* Wed Jul 13 2016 Peter Robinson <pbrobinson@fedoraproject.org> 1.1.0-24

- aarch64 has openblas now

- simplify arch conditionals

* Wed Jul  6 2016 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.1.0-23

- gpaw-1.1.0

* Sat Jun 18 2016 Marcin Dulak <Marcin.Dulak@gmail.com> - 1.0.0-23

- upstream moved to gitlab, upstream update

- python3 package (bug #1323264)

* Thu Apr 21 2016 Susi Lehtola <jussilehtola@fedoraproject.org> - 0.11.0.13004-22

- Rebuild against libxc 3.0.0.

* Sat Feb 13 2016 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.11.0.13004-21

- explicit Requires are needed for scalapack, blacs and hdf5 on el6 (bug #1301922)

- ppc64le needs -std=c99

* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 0.11.0.13004-20

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

* Thu Jan 21 2016 Orion Poplawski <orion@cora.nwra.com> - 0.11.0.13004-19

- Rebuild for hdf5 1.8.16

* Thu Dec 17 2015 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.11.0.13004-18

- get rid of old mpich globals

* Mon Dec 14 2015 Yaakov Selkowitz <yselkowi@redhat.com> - 0.11.0.13004-17

- Fix build on aarch64 (#1291383)

* Wed Sep 16 2015 Orion Poplawski <orion@cora.nwra.com> - 0.11.0.13004-16

- Rebuild for openmpi 1.10.0

* Sun Jul 26 2015 Sandro Mani <manisandro@gmail.com> - 0.11.0.13004-15

- Rebuild for RPM MPI Requires Provides Change

* Wed Jul 22 2015 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.11.0.13004-14

- upstream update

- files-attr

* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 0.10.0.11364-13

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

* Thu May 21 2015 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.10.0.11364-12

- mpi versions Require gpaw

* Sun May 17 2015 Orion Poplawski <orion@cora.nwra.com> - 0.10.0.11364-11

- Rebuild for hdf5 1.8.15

* Sun May  3 2015 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 0.10.0.11364-10

- Rebuild for changed mpich

* Wed Jan 07 2015 Orion Poplawski <orion@cora.nwra.com> - 0.10.0.11364-9

- Rebuild for hdf5 1.8.14

* Thu Nov 20 2014 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.10.0.11364-8

- new style of linking blacs on EL6

* Thu Oct 23 2014 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.10.0.11364-7

- mpich version 3 in EL6

- use atlas on aarch64

- ppc64 on EL7

* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 0.10.0.11364-6

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

* Sat Jun 07 2014 Marcin Dulak <Marcin.Dulak@gmail.com> - 0.10.0.11364-5

- explicit Requires

* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 0.10.0.11364-4

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

* Thu May 22 2014 Marcin Dulak <Marcin.Dulak@gmail.com> 0.10.0.11364-3

- consistent usage of RPM_BUILD_ROOT/RPM_OPT_FLAGS

- hdf5 enabled

- blacs-2.0.2 on fedora >= 21

* Fri May 2 2014 Marcin Dulak <Marcin.Dulak@gmail.com> 0.10.0.11364-2

- %%arm and ppc64 added

- more explicit globs in %%files

- gcc BR removed

- permissions of _gpaw.so fixed

* Tue Apr 8 2014 Marcin Dulak <Marcin.Dulak@gmail.com> 0.10.0.11364-1

- initial version for Fedora