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File gromacs.spec of Package gromacs (Revision fe8921db6deea9de567c288fe47d8673)

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#
# spec file for package gromacs
#
# Copyright (c) 2022 SUSE LLC
# Copyright (c) 2015-2019 Christoph Junghans <junghans@votca.org>
#
# All modifications and additions to the file contributed by third parties
# remain the property of their copyright owners, unless otherwise agreed
# upon. The license for this file, and modifications and additions to the
# file, is the same license as for the pristine package itself (unless the
# license for the pristine package is not an Open Source License, in which
# case the license is the MIT License). An "Open Source License" is a
# license that conforms to the Open Source Definition (Version 1.9)
# published by the Open Source Initiative.

# Please submit bugfixes or comments via https://bugs.opensuse.org/
#

Name:           gromacs
Version:        2021.2
Release:        0
%define uversion %{version}
Summary:        Molecular Dynamics Package
License:        Apache-2.0 AND LGPL-2.1-or-later AND BSD-3-Clause
Group:          Productivity/Scientific/Chemistry
URL:            http://www.gromacs.org
Source0:        ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{uversion}.tar.gz
Source1:        ftp://ftp.gromacs.org/pub/manual/manual-%{uversion}.pdf
Source2:        ftp://ftp.gromacs.org/regressiontests/regressiontests-%{uversion}.tar.gz

BuildRequires:  cmake >= 3.13.0
BuildRequires:  fdupes
BuildRequires:  gcc-c++
BuildRequires:  lapack-devel
BuildRequires:  ocl-icd-devel
BuildRequires:  opencl-headers
BuildRequires:  openmpi-macros-devel
BuildRequires:  pkg-config
BuildRequires:  pkgconfig(fftw3)

%description
GROMACS is a package to perform molecular dynamics computer
simulations and subsequent trajectory analysis. It is developed for
biomolecules like proteins, but it can be used in several other field
like polymer chemistry and solid state physics.

%package devel
Summary:        Molecular dynamics package
Group:          Development/Libraries/C and C++
Requires:       libgmxapi0 = %{version}-%{release}
Requires:       libgromacs6 = %{version}-%{release}
Requires:       libnblib0 = %{version}-%{release}

%description devel
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains development libraries and header for GROMACS

%package -n libgromacs6
Summary:        Libraries for Gromacs
Group:          System/Libraries
Conflicts:      libgromacs4

%description -n libgromacs6
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains libraries for Gromacs

%package -n libgmxapi0
Summary:        Libraries for Gromacs
Group:          System/Libraries
Conflicts:      libgromacs4

%description -n libgmxapi0
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains libraries for Gromacs.

%package -n libnblib0
Summary:        Libraries for Gromacs
Group:          System/Libraries
Conflicts:      libgromacs4

%description -n libnblib0
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains libraries for Gromacs.

%package bash-completion
Summary:        Bash completion for Gromacs
Group:          Productivity/Other
Supplements:    (bash-completion and %{name})
BuildArch:      noarch
Provides:       %{name}-bash = %{version}
Obsoletes:      %{name}-bash < %{version}

%description bash-completion
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains bash completion support for gromacs.

%package doc
Summary:        Documentation for Gromacs
Group:          Productivity/Scientific/Chemistry
BuildArch:      noarch

%description doc
GROMACS is a package to perform molecular dynamics computer
simulations.

This package contains documentation for gromacs.

%package openmpi
Summary:        Molecular dynamics package
Group:          Productivity/Scientific/Chemistry
Requires:       %{name} = %{version}
%openmpi_requires

%description openmpi
GROMACS is a package to perform molecular dynamics computer
simulations and subsequent trajectory analysis. It is developed for
biomolecules like proteins, but it can be used in several other field
like polymer chemistry and solid state physics.

This package contains the openmpi version of GROMACS.

%prep
%autosetup -n %{name}-%{uversion}
tar -xzf %{S:2}

%build
%setup_openmpi

# save some memory
%ifarch ppc64le
%global _smp_mflags -j1
%endif

%ifarch %x86 x86_64
#increse to SSE4.1, AVX_128_FMA, AVX_256 when possible
%define acce SSE2
%else
%define acce None
%endif
mkdir nompi
cd nompi

# regression are currently broken on i686, https://redmine.gromacs.org/issues/2584
# and cannot be used with GMX_BUILD_MDRUN_ONLY=ON
%cmake \
  -DGMX_VERSION_STRING_OF_FORK=openSUSE \
  -DCMAKE_INSTALL_PREFIX=%{_prefix} \
  -DCMAKE_VERBOSE_MAKEFILE=TRUE \
  -DCMAKE_BUILD_TYPE=Release \
  -DCMAKE_C_FLAGS_RELEASE:STRING="%{optflags} -fno-strict-aliasing" \
  -DCMAKE_CXX_FLAGS_RELEASE:STRING="%{optflags}" \
  -DCMAKE_SKIP_RPATH=OFF \
  -DCMAKE_SKIP_INSTALL_RPATH=ON \
  -DGMX_SIMD=%{acce} \
  -DGMX_MPI=OFF \
  -DGMX_THREAD_MPI=ON \
%ifarch x86_64
  -DGMX_GPU=OpenCL \
%endif
  -DGMX_OPENMP=ON \
  -DGMX_INSTALL_LEGACY_API=ON \
%ifnarch i586 %arm # regressiontest are not support on 32-bit archs: http://redmine.gromacs.org/issues/2584#note-35
  -DREGRESSIONTEST_PATH="$PWD/../../regressiontests-%{uversion}" \
%endif
  ../../
%cmake_build

cd ../..
mkdir openmpi
cd openmpi
%{cmake} \
  -DGMX_VERSION_STRING_OF_FORK=openSUSE \
  -DCMAKE_INSTALL_PREFIX=/usr \
  -DCMAKE_VERBOSE_MAKEFILE=TRUE \
  -DCMAKE_BUILD_TYPE=Release \
  -DCMAKE_C_FLAGS_RELEASE:STRING="%{optflags} -fno-strict-aliasing" \
  -DCMAKE_CXX_FLAGS_RELEASE:STRING="%{optflags}" \
  -DCMAKE_SKIP_RPATH=OFF \
  -DCMAKE_SKIP_INSTALL_RPATH=ON \
  -DGMX_SIMD=%{acce} \
  -DGMX_BUILD_MDRUN_ONLY=ON \
  -DBUILD_SHARED_LIBS=OFF \
  -DGMX_MPI=ON \
%ifarch x86_64
  -DGMX_GPU=OpenCL \
%endif
  -DGMX_OPENMP=ON \
  -DGMX_INSTALL_LEGACY_API=ON \
  ../../
%cmake_build

%install
cd nompi
%cmake_install
cd ../openmpi
%cmake_install
cd ..

#no need when installed in /usr
rm -f %{buildroot}%{_bindir}/GMXRC*
# Move bash completion file to correct location
mkdir -p %{buildroot}%{_datadir}/bash_completion.d
#concatenate all gmx-completion*, starting with gmx-completion.bash (fct defs)
cat %{buildroot}%{_bindir}/gmx-completion{,?*}.bash > %{buildroot}%{_datadir}/bash_completion.d/gromacs
rm -f %{buildroot}%{_bindir}/gmx-completion*

cp %{S:1} %{buildroot}%{_datadir}/gromacs

%fdupes -s %{buildroot}

%check
#s390x is too slow for tests
# gmock based tests don't work on i586
%ifnarch s390x i586
%make_build -C nompi/build check
%make_build -C openmpi/build check
%endif

%post   -n libgromacs6 -p /sbin/ldconfig
%postun -n libgromacs6 -p /sbin/ldconfig
%post   -n libgmxapi0 -p /sbin/ldconfig
%postun -n libgmxapi0 -p /sbin/ldconfig

%files
%{_bindir}/gmx
%{_bindir}/*.pl
%dir %{_datadir}/gromacs
%{_datadir}/gromacs/top
%ifarch x86_64
%{_datadir}/gromacs/opencl
%exclude %{_datadir}/gromacs/opencl/gromacs/*/*.h
%exclude %{_datadir}/gromacs/opencl/gromacs/*/*/*.h
%endif
%{_mandir}/man1/*

%files -n libgromacs6
%{_libdir}/libgromacs.so.*

%files -n libgmxapi0
%{_libdir}/libgmxapi.so.*

%files -n libnblib0
%{_libdir}/libnblib.so.*

%files doc
%doc %{_datadir}/gromacs/*.pdf
%doc %{_datadir}/gromacs/README*
%doc %{_datadir}/gromacs/COPYING

%files openmpi
%{_bindir}/*_mpi

%files devel
%{_datadir}/gromacs/template
%{_datadir}/cmake
%{_includedir}/gromacs/
%{_includedir}/gmxapi/
%{_includedir}/nblib/
%{_libdir}/*.so
%{_libdir}/pkgconfig/*
%ifarch x86_64
%dir %{_datadir}/gromacs/opencl
%{_datadir}/gromacs/opencl/gromacs/*/*.h
%{_datadir}/gromacs/opencl/gromacs/*/*/*.h
%endif

%files bash-completion
%dir %{_datadir}/bash_completion.d
%{_datadir}/bash_completion.d/gromacs

%changelog

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File gromacs.spec of Package gromacs (Revision fe8921db6deea9de567c288fe47d8673)

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