# 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: 1%{?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
* 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