forked from pool/quantum-espresso
Accepting request 772664 from science
OBS-URL: https://build.opensuse.org/request/show/772664 OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/quantum-espresso?expand=0&rev=7
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7
_multibuild
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7
_multibuild
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@@ -0,0 +1,7 @@
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<multibuild>
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<package>serial</package>
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<package>openmpi1</package>
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<package>openmpi2</package>
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<package>openmpi3</package>
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<package>mvapich2</package>
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</multibuild>
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@@ -1,3 +1,24 @@
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-------------------------------------------------------------------
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Mon Feb 10 00:17:26 UTC 2020 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
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- Add missing Provides/Obsoletes for renamed openmpi1 package.
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- Avoid overriding ExclusiveArch for disabled flavors.
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- Cleanup spec file, use same patterns as other MPI packages.
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-------------------------------------------------------------------
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Wed Jan 29 11:48:03 UTC 2020 - Atri Bhattacharya <badshah400@gmail.com>
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- Remove duplicated definitions.
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- Remove bogus undefines of suffix and mpi_flavor for "serial"
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flavour. The former causes builds to fail for openSUSE >= 1550
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using rpm >= 4.15.
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-------------------------------------------------------------------
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Thu Nov 7 14:50:51 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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- Use multibuild to build different mpi (mvapich2, openmpi1,
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openmpi2, and openmpi3) and serial versions.
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-------------------------------------------------------------------
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Thu Nov 7 00:52:39 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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@@ -1,7 +1,7 @@
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#
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# spec file for package quantum-espresso
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#
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# Copyright (c) 2019 SUSE LINUX GmbH, Nuernberg, Germany.
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# Copyright (c) 2020 SUSE LLC
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#
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# All modifications and additions to the file contributed by third parties
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# remain the property of their copyright owners, unless otherwise agreed
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@@ -16,43 +16,100 @@
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#
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%if 0%{?sles_version}
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%define _mvapich2 1
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%global flavor @BUILD_FLAVOR@%{nil}
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%define pname quantum-espresso
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%if 0%{?sle_version} >= 150200
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%define DisOMPI1 ExclusiveArch: do_not_build
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%endif
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%if 0%{?suse_version}
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%define _openmpi 1
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%if !0%{?is_opensuse} && 0%{?sle_version:1} && 0%{?sle_version} < 150200
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%define DisOMPI3 ExclusiveArch: do_not_build
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%endif
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%if 0%{?suse_version} >= 1550
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%define omp_ver 1
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%if "%{flavor}" == ""
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%define package_name %{pname}
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ExclusiveArch: do_not_build
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%endif
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%if "%{flavor}" != "" && !0%{?DisOMPI1:1} && !0%{?DisOMPI2:1} && !0%{?DisOMPI3:1}
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ExclusiveArch: x86_64
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%endif
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%if "%{flavor}" == "mvapich2"
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%global mpi_flavor mvapich2
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%endif
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%if "%{flavor}" == "openmpi1"
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%global mpi_flavor openmpi
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%define mpi_vers 1
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%{?DisOMPI1}
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%endif
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%if "%{flavor}" == "openmpi2"
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%global mpi_flavor openmpi
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%define mpi_vers 2
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%{?DisOMPI2}
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%endif
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%if "%{flavor}" == "openmpi3"
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%global mpi_flavor openmpi
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%define mpi_vers 3
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%{?DisOMPI3}
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%endif
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%{?mpi_flavor:%{bcond_without mpi}}%{!?mpi_flavor:%{bcond_with mpi}}
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%{?with_mpi:%{!?mpi_flavor:error "No MPI family specified!"}}
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# For compatibility package names
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%if "%{flavor}" == "openmpi1" && 0%{?suse_version} <= 1500
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%define mpi_ext %{nil}
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%else
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%define omp_ver %{nil}
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%define mpi_ext %{?mpi_vers}
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%endif
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%define _mpi %{?_openmpi:openmpi}%{omp_ver} %{?_mvapich2:mvapich2}
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%if %{without mpi}
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%define my_prefix %_prefix
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%define my_bindir %_bindir
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%define my_libdir %_libdir
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%define my_incdir %_includedir
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%else
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%define my_prefix %{_libdir}/mpi/gcc/%{mpi_flavor}%{?mpi_ext}
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%define my_bindir %{my_prefix}/bin
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%define my_suffix -%{mpi_flavor}%{?mpi_ext}
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%endif
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Name: quantum-espresso
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%if 0%{!?package_name:1}
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%define package_name %pname%{?my_suffix}
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%endif
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Name: %{package_name}
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Version: 6.4.1
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Release: 0
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Summary: A suite for electronic-structure calculations and materials modeling
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License: GPL-2.0-only
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Group: Productivity/Scientific/Physics
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Url: http://www.quantum-espresso.org
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URL: http://www.quantum-espresso.org
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Source0: https://gitlab.com/QEF/q-e/-/archive/qe-%{version}/q-e-qe-%{version}.tar.bz2
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# PATCH-FIX-UPSTREAM backports-6.4.1.git-diff badshah400@gmail.com -- Backported fixes for version 6.4.1 from upstream
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Patch0: https://gitlab.com/QEF/q-e/wikis/uploads/3e4b6d3844989c02d0ebb03a935e1976/backports-6.4.1.git-diff
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BuildRequires: fdupes
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BuildRequires: fftw3-devel
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BuildRequires: gcc-fortran
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BuildRequires: lapack-devel
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%if 0%{?_openmpi}
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BuildRequires: openmpi%{omp_ver}-devel
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%if %{with mpi}
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BuildRequires: %{mpi_flavor}%{?mpi_ext}-devel
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BuildRequires: fftw3-mpi-devel
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%if 0%{?suse_version} >= 1550 && %{mpi_flavor} == "openmpi"
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# hackish workaround for multiple openmpiX-config all providing openmpi-runtime-config
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BuildRequires: %{mpi_flavor}%{?mpi_ext}-config
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%endif
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%if 0%{?_mvapich2}
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BuildRequires: mvapich2-devel
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%if "%{flavor}" == "openmpi1" && 0%{?suse_version} <= 1550
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Provides: %{pname}-openmpi = %{version}-%{release}
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Obsoletes: %{pname}-openmpi < %{version}-%{release}
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%endif
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%else
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BuildRequires: fftw3-devel
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%endif
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BuildRoot: %{_tmppath}/%{name}-%{version}-build
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ExclusiveArch: x86_64
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%description
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Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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@@ -70,73 +127,28 @@ Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials.
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%package openmpi
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Summary: A suite for electronic-structure calculations and materials modeling
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Group: Productivity/Scientific/Physics
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%description openmpi
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Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials.
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This package contains the nespresso binary compiled with openmpi support.
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%if 0%{?sles_version}
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%package mvapich2
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Summary: A suite for electronic-structure calculations and materials modeling
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Group: Productivity/Scientific/Physics
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%description mvapich2
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Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials.
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This package contains the nespresso binary compiled with mvapich2 support.
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%endif
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%prep
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%autosetup -p1 -n q-e-qe-%{version}
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echo "prepare parallel builds: %_mpi"
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set -- *
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for i in %_mpi
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do
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mkdir espresso-$i
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cp -ap "$@" espresso-$i
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done
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%build
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%configure --disable-parallel
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make all
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for mpi in %_mpi;
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do
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cd espresso-$mpi
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export CC="%{_libdir}/mpi/gcc/$mpi/bin/mpicc"
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export FC="%{_libdir}/mpi/gcc/$mpi/bin/mpif90"
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export F77="%{_libdir}/mpi/gcc/$mpi/bin/mpif77"
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%if %{with mpi}
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export CC="%{my_bindir}/mpicc"
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export FC="%{my_bindir}/mpif90"
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%configure --enable-parallel
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make all
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cd ..
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done
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%else
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export CC=gcc
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export FC=gfortran
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%configure --disable-parallel
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%endif
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make %{?_smp_mflags} all
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%install
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mkdir -p %{buildroot}%{_bindir}
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cd bin
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mkdir -p %{buildroot}%{my_bindir}
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pushd bin
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for bin in *.x; do
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install -m 755 $bin %{buildroot}%{_bindir}/qe_$bin
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done
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cd ..
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for mpi in %_mpi;
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do
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mkdir -p %{buildroot}%{_libdir}/mpi/gcc/$mpi/bin
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cd espresso-$mpi/bin
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for bin in *.x; do
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install -m 755 $bin %{buildroot}%{_libdir}/mpi/gcc/$mpi/bin/qe_$bin
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done
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cd ../..
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install -m 755 $bin %{buildroot}%{my_bindir}/qe_$bin
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done
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popd
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%fdupes -s Doc/
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@@ -144,24 +156,12 @@ done
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%defattr(-,root,root)
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%doc README.md
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%license License
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%{_bindir}/*.x
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%files openmpi
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%defattr(-,root,root)
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%doc README.md
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%license License
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%{_libdir}/mpi/gcc/openmpi%{omp_ver}/bin/*.x
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%if 0%{?sles_version}
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%files mvapich2
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%defattr(-,root,root)
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%doc README.md
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%license License
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%{_libdir}/mpi/gcc/mvapich2/bin/*.x
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%endif
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%{my_bindir}/*.x
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%if %{without mpi}
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%files doc
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%defattr(-,root,root)
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%doc Doc/*
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%endif
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%changelog
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