# 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} >= 38 # openmpi segmentation fault on i686 bug #2142304 ExcludeArch: %{ix86} %endif Name: gpaw Version: 24.6.0 Release: 3%{?dist} Summary: A grid-based real-space PAW method DFT code # Automatically converted from old format: GPLv3+ - review is highly recommended. License: GPL-3.0-or-later URL: https://wiki.fysik.dtu.dk/gpaw/ Source0: https://gitlab.com/%{name}/%{name}/-/archive/%{version}/%{name}-%{version}.tar.gz # The gpaw script is generated by python setup.py install # but this spec does not use install https://gitlab.com/gpaw/gpaw/-/issues/264 Source1: gpaw # Simple fix to BZ#2140559 with libxc 7.0.0; a more complicated solution is already adopted upstream Patch0: gpaw-24.6.0-libxc7.patch # https://pagure.io/releng/issue/12359 BuildRequires: environment-modules %if 0%{?fedora} >= 33 || 0%{?rhel} >= 9 BuildRequires: flexiblas-devel %else BuildRequires: openblas-devel %endif BuildRequires: fftw-devel BuildRequires: libxc-devel BuildRequires: time BuildRequires: python3-devel BuildRequires: python3-pytest BuildRequires: python3-scipy BuildRequires: python3-setuptools 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 Requires: %{name}-common = %{version}-%{release} %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 Requires: %{name}-common = %{version}-%{release} %description -n python3-%{name}-mpich %{desc_base} This package contains the mpich Python 3 version. %prep %setup -qTc -a 0 pushd %{name}-%{version} %patch 0 -p1 -b .libxc7 popd pushd %{name}-%{version} popd mv %{name}-%{version} python3 # create siteconfig.py cp python3/siteconfig_example.py python3/siteconfig.py cp -p python3/LICENSE . # fix the shebangs python version in the scripts find python3/tools -type f | xargs sed -i '1s|^#!/usr/bin/env python.*|#!%{_bindir}/python3|' # workaround for "assert terminalreporter is not None" https://gitlab.com/gpaw/gpaw/-/issues/1026 sed -i 's/except AttributeError:/except (AttributeError, AssertionError):/' python3/gpaw/test/conftest.py %build %set_build_flags # To avoid replicated code define a macro %global dobuild() \ cat siteconfig.py \ unset CC \ ${PYTHON} setup.py build && \ mv build build$MPI_SUFFIX && \ ${PYTHON} setup.py clean # disable mpi sed -i 's/.*mpi =.*/mpi = False/' python3/siteconfig.py # disable scalapack sed -i 's/.*scalapack =.*/scalapack = False/' python3/siteconfig.py # enable flexiblas/openblas %if 0%{?fedora} >= 33 || 0%{?rhel} >= 9 echo "libraries += ['flexiblas']" >> python3/siteconfig.py %else echo "libraries += ['openblas']" >> python3/siteconfig.py %endif # force -fPIC echo "extra_compile_args += ['-fPIC']" >> python3/siteconfig.py # specify MPI_INCLUDE (use /usr/include for serial build) echo "import os" >> python3/siteconfig.py echo "include_dirs += [os.environ.get('MPI_INCLUDE', '/usr/include')]" >> python3/siteconfig.py # build serial version pushd python3 MPI_SUFFIX=_serial PYTHON=python3 %dobuild popd # build openmpi version %{_openmpi_load} # enable mpi sed -i 's/.*mpi =.*/mpi = True/' python3/siteconfig.py # enable scalapack sed -i 's/.*scalapack =.*/scalapack = True/' python3/siteconfig.py # force mpicc sed -i 's/# compiler =.*/compiler = "mpicc"/' python3/siteconfig.py which mpicc mpicc --version mpicc foo.c --showme pushd python3 PYTHON=python3 %dobuild popd %{_openmpi_unload} # build mpich version %{_mpich_load} # enable mpi sed -i 's/.*mpi =.*/mpi = True/' python3/siteconfig.py # enable scalapack sed -i 's/.*scalapack =.*/scalapack = True/' python3/siteconfig.py # force mpicc sed -i 's/# compiler =.*/compiler = "mpicc"/' python3/siteconfig.py which mpicc mpicc --version mpicc -compile_info mpicc -link_info pushd python3 PYTHON=python3 %dobuild popd %{_mpich_unload} %install # copy python scripts and modules %global doinstall() \ mkdir -p $RPM_BUILD_ROOT/$MPI_BIN&& \ install -p -m 755 build$MPI_SUFFIX/scripts-*/* $RPM_BUILD_ROOT/$MPI_BIN/&& \ install -p -m 755 %{SOURCE1} $RPM_BUILD_ROOT/$MPI_BIN/&& \ mkdir -p $RPM_BUILD_ROOT/$MPI_PYTHON3_SITEARCH&& \ cp -rpv build$MPI_SUFFIX/lib.*/%{name} $RPM_BUILD_ROOT/$MPI_PYTHON3_SITEARCH/&& \ install -p -m 755 build$MPI_SUFFIX/lib.*/*.so $RPM_BUILD_ROOT/$MPI_PYTHON3_SITEARCH/ # install serial version pushd python3 PYTHON=python3 MPI_SUFFIX="_serial" MPI_BIN=%{_bindir} MPI_PYTHON3_SITEARCH=%{python3_sitearch} %doinstall popd # install openmpi version %{_openmpi_load} pushd python3 PYTHON=python3 %doinstall popd %{_openmpi_unload} # install mpich version %{_mpich_load} pushd python3 PYTHON=python3 %doinstall popd %{_mpich_unload} %check # https://wiki.fysik.dtu.dk/gpaw/devel/testing.html#testing # The command below runs two serial jobs # mpiexec -np 2 python3 -m pytest --pyargs gpaw -v # because it needs # module load mpi # export PYTHONPATH=$MPI_PYTHON3_SITEARCH export NPROC_PARALLEL=2 # test on 4 cores (scalapack test needs that) export TIMEOUT_OPTS='--preserve-status --kill-after 10 1800' # To avoid replicated code define a macro # https://gitlab.com/gpaw/gpaw/-/issues/612 %global docheck() \ GPAW_PLATFORM_GLOB=$($PYTHON -c "from distutils import util, sysconfig; print(util.get_platform()+'-*')")&& \ export PYTHONPATH=$(echo $(pwd)/build$MPI_SUFFIX/lib.${GPAW_PLATFORM_GLOB}) \ PATH=`pwd`/tools:${PATH} \ timeout ${TIMEOUT_OPTS} time $GPAW_EXECUTABLE -m ci -v 2>&1 | tee gpaw-test${NPROC}$MPI_SUFFIX.log || true # check serial version pushd python3 MPI_SUFFIX="_serial" PYTHON="python3" GPAW_EXECUTABLE="pytest" NPROC=1 %docheck popd # check openmpi version %{_openmpi_load} pushd python3 PYTHON="python3" GPAW_EXECUTABLE="mpiexec -np ${NPROC_PARALLEL} pytest" NPROC=${NPROC_PARALLEL} %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 ${NPROC_PARALLEL} pytest" NPROC=${NPROC_PARALLEL} %docheck popd %{_mpich_unload} %files common %doc LICENSE %{_bindir}/%{name}* %files -n python3-%{name} %exclude %{_bindir}/%{name}* %{python3_sitearch}/%{name} %{python3_sitearch}/_%{name}*.so %files -n python3-%{name}-openmpi %exclude %{_libdir}/openmpi/bin %{python3_sitearch}/openmpi/%{name} %{python3_sitearch}/openmpi/_%{name}*.so %files -n python3-%{name}-mpich %exclude %{_libdir}/mpich/bin %{python3_sitearch}/mpich/%{name} %{python3_sitearch}/mpich/_%{name}*.so %changelog * Wed Oct 16 2024 Susi Lehtola - 24.6.0-3 - Bump release * Sun Oct 13 2024 Susi Lehtola - 24.6.0-2 - Rebuild against libxc 7 in rawhide and fix BZ#2140559. * Tue Sep 24 2024 Marcin Dulak - 24.6.0-1 - New upstream release * Thu Jul 25 2024 Miroslav Suchý - 24.1.0-4 - convert license to SPDX * Thu Jul 18 2024 Fedora Release Engineering - 24.1.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Sat Jun 08 2024 Python Maint - 24.1.0-2 - Rebuilt for Python 3.13 * Tue Jan 30 2024 Marcin Dulak - 24.1.0-1 - New upstream release * Wed Jan 24 2024 Fedora Release Engineering - 23.9.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Sat Jan 20 2024 Fedora Release Engineering - 23.9.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Fri Nov 03 2023 Marcin Dulak - 23.9.1-1 - New upstream release * Thu Jul 20 2023 Fedora Release Engineering - 23.6.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Wed Jun 28 2023 Python Maint - 23.6.0-2 - Rebuilt for Python 3.12 * Fri Jun 09 2023 Marcin Dulak - 23.6.0-1 - New upstream release - Remove references to blacs * Thu Jan 19 2023 Marcin Dulak - 22.8.0-5 - Exlude %%{ix86} due to bug #2142304 * Thu Jan 19 2023 Fedora Release Engineering - 22.8.0-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Mon Oct 24 2022 Marcin Dulak - 22.8.0-3 - Rebuild for libxc-6.0.0 on f38 * Wed Oct 12 2022 Marcin Dulak - 22.8.0-2 - Glob for build/lib platform name https://gitlab.com/gpaw/gpaw/-/issues/612 * Wed Oct 12 2022 Marcin Dulak - 22.8.0-1 - New upstream release * Thu Jul 21 2022 Fedora Release Engineering - 22.1.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Tue Jun 21 2022 Marcin Dulak - 22.2.0-2 - Rebuild for Python 3.11 on Fedora 37 * Fri Jan 28 2022 Marcin Dulak - 22.1.0-1 - New upstream release - Add br fftw-devel * Thu Jan 20 2022 Fedora Release Engineering - 21.6.0-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Tue Aug 03 2021 Marcin Dulak - 21.6.0-1 - New upstream release * Thu Jul 22 2021 Fedora Release Engineering - 21.1.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Fri Jun 04 2021 Python Maint - 21.1.0-2 - Rebuilt for Python 3.10 * Fri May 07 2021 Marcin Dulak - 21.1.0-1 - New upstream release - Switch to flexiblas - Change changelog email * Tue Jan 26 2021 Fedora Release Engineering - 20.1.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Thu Sep 10 2020 Marcin Dulak - 20.1.0-2 - Use timeout to kill hanging tests * Sun Sep 06 2020 Marcin Dulak - 20.1.0-1 - New upstream release - No more gpaw-python binaries - Instead mpi shared objects and py files are under site-packages/mpi - Get rid of %%{?_opt_cc_suffix} since mpi modules don't use it for mpi python - Remove hdf5 dependency - Copy files instead of python setup.py install - Add explicit python3-setuptools br - Print the used siteconfig.py - Add MPI_INCLUDE to include_dirs (not sure why this is suddenly needed) * Sat Aug 01 2020 Fedora Release Engineering - 19.8.1-9 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Jul 28 2020 Fedora Release Engineering - 19.8.1-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue May 26 2020 Miro Hrončok - 19.8.1-7 - Rebuilt for Python 3.9 * Wed Jan 29 2020 Fedora Release Engineering - 19.8.1-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Sat Dec 14 2019 Jeff Law - 19.8.1-5 - Fix inline vs static inline issue for gcc-10 * Sun Nov 17 2019 Tom Callaway - 19.8.1-4 - rebuild for scalapack 2.1 * Thu Oct 03 2019 Miro Hrončok - 19.8.1-3 - Rebuilt for Python 3.8.0rc1 (#1748018) * Mon Aug 19 2019 Miro Hrončok - 19.8.1-2 - Rebuilt for Python 3.8 * Thu Aug 15 2019 Marcin Dulak - 19.8.1-1 - new upstream release * Thu Jul 25 2019 Fedora Release Engineering - 1.5.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Fri May 17 2019 Marcin Dulak - 1.5.2-1 - explicit mpi related requires on epel7/epel6 - new upstream release - remove python2 build process * Wed Mar 27 2019 Miro Hrončok - 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 - 1.4.0-11 - Rebuild for hdf5 1.10.5 * Thu Feb 14 2019 Orion Poplawski - 1.4.0-10 - Rebuild for openmpi 3.1.3 * Fri Feb 01 2019 Fedora Release Engineering - 1.4.0-9 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Sun Dec 23 2018 Susi Lehtola - 1.4.0-8 - Still a problem for python2 in previous commit. * Sun Dec 23 2018 Susi Lehtola - 1.4.0-7 - Switch to openblas on s390x as well. - Fix shebangs (BZ #1661785). * Sun Jul 15 2018 Marcin Dulak - 1.4.0-6 - explicitly use python3/python2, including gpaw-pythonX * Fri Jul 13 2018 Fedora Release Engineering - 1.4.0-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Thu Jun 28 2018 Marcin Dulak - 1.4.0-4 - dummy commit to rebuild with f29-python * Wed Jun 27 2018 Marcin Dulak - 1.4.0-3 * patch https://gitlab.com/gpaw/gpaw/issues/147 * Tue Jun 19 2018 Miro Hrončok - 1.4.0-2 - Rebuilt for Python 3.7 * Fri Jun 08 2018 Marcin Dulak - 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 - 1.2.0-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Mon Oct 23 2017 Susi Lehtola - 1.2.0-6 - Rebuild against libxc 4. * Sun Aug 20 2017 Zbigniew Jędrzejewski-Szmek - 1.2.0-5 - Add Provides for the old name without %%_isa * Sat Aug 19 2017 Zbigniew Jędrzejewski-Szmek - 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 - 1.2.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 1.2.0-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Tue Feb 14 2017 Marcin Dulak - 1.2.0-1 - gpaw-1.2.0 * Fri Feb 10 2017 Fedora Release Engineering - 1.1.0-29 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Mon Dec 19 2016 Miro Hrončok - 1.1.0-28 - Rebuild for Python 3.6 * Fri Oct 21 2016 Orion Poplawski - 1.1.0-27 - Rebuild for openmpi 2.0 * Tue Jul 19 2016 Fedora Release Engineering - 1.1.0-26 - https://fedoraproject.org/wiki/Changes/Automatic_Provides_for_Python_RPM_Packages * Thu Jul 14 2016 Peter Robinson 1.1.0-25 - openblas supported on Power64 * Wed Jul 13 2016 Peter Robinson 1.1.0-24 - aarch64 has openblas now - simplify arch conditionals * Wed Jul 6 2016 Marcin Dulak - 1.1.0-23 - gpaw-1.1.0 * Sat Jun 18 2016 Marcin Dulak - 1.0.0-23 - upstream moved to gitlab, upstream update - python3 package (bug #1323264) * Thu Apr 21 2016 Susi Lehtola - 0.11.0.13004-22 - Rebuild against libxc 3.0.0. * Sat Feb 13 2016 Marcin Dulak - 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 - 0.11.0.13004-20 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Thu Jan 21 2016 Orion Poplawski - 0.11.0.13004-19 - Rebuild for hdf5 1.8.16 * Thu Dec 17 2015 Marcin Dulak - 0.11.0.13004-18 - get rid of old mpich globals * Mon Dec 14 2015 Yaakov Selkowitz - 0.11.0.13004-17 - Fix build on aarch64 (#1291383) * Wed Sep 16 2015 Orion Poplawski - 0.11.0.13004-16 - Rebuild for openmpi 1.10.0 * Sun Jul 26 2015 Sandro Mani - 0.11.0.13004-15 - Rebuild for RPM MPI Requires Provides Change * Wed Jul 22 2015 Marcin Dulak - 0.11.0.13004-14 - upstream update - files-attr * Wed Jun 17 2015 Fedora Release Engineering - 0.10.0.11364-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Thu May 21 2015 Marcin Dulak - 0.10.0.11364-12 - mpi versions Require gpaw * Sun May 17 2015 Orion Poplawski - 0.10.0.11364-11 - Rebuild for hdf5 1.8.15 * Sun May 3 2015 Zbigniew Jędrzejewski-Szmek - 0.10.0.11364-10 - Rebuild for changed mpich * Wed Jan 07 2015 Orion Poplawski - 0.10.0.11364-9 - Rebuild for hdf5 1.8.14 * Thu Nov 20 2014 Marcin Dulak - 0.10.0.11364-8 - new style of linking blacs on EL6 v * Thu Oct 23 2014 Marcin Dulak - 0.10.0.11364-7 - mpich version 3 in EL6 - use atlas on aarch64 - ppc64 on EL7 * Sat Aug 16 2014 Fedora Release Engineering - 0.10.0.11364-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Sat Jun 07 2014 Marcin Dulak - 0.10.0.11364-5 - explicit Requires * Sat Jun 07 2014 Fedora Release Engineering - 0.10.0.11364-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Thu May 22 2014 Marcin Dulak 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 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 0.10.0.11364-1 - initial version for Fedora