package init

gromacs-dssp-path.patch

@@ -0,0 +1,22 @@
+diff --git a/src/gromacs/gmxana/gmx_do_dssp.cpp b/src/gromacs/gmxana/gmx_do_dssp.cpp
+index a8aab1bc2..184592b7e 100644
+--- a/src/gromacs/gmxana/gmx_do_dssp.cpp
++++ b/src/gromacs/gmxana/gmx_do_dssp.cpp
+@@ -445,7 +445,7 @@ int gmx_do_dssp(int argc, char *argv[])
+         "calling the dssp program. If you do not have the dssp program,",
+         "get it from http://swift.cmbi.ru.nl/gv/dssp. [THISMODULE] assumes ",
+         "that the dssp executable is located in ",
+-        "[TT]/usr/local/bin/dssp[tt]. If this is not the case, then you should",
++        "[TT]/usr/bin/mkdssp[tt]. If this is not the case, then you should",
+         "set an environment variable [TT]DSSP[tt] pointing to the dssp",
+         "executable, e.g.: [PAR]",
+         "[TT]setenv DSSP /opt/dssp/bin/dssp[tt][PAR]",
+@@ -590,7 +590,7 @@ int gmx_do_dssp(int argc, char *argv[])
+ 
+     if ((dptr = getenv("DSSP")) == nullptr)
+     {
+-        dptr = "/usr/local/bin/dssp";
++        dptr = "/usr/bin/mkdssp";
+     }
+     if (!gmx_fexist(dptr))
+     {

gromacs-issue-2366.patch

@@ -0,0 +1,19 @@
+diff --git a/src/gromacs/hardware/tests/hardwaretopology.cpp b/src/gromacs/hardware/tests/hardwaretopology.cpp
+index ed7897b01..c31d4b9cd 100644
+--- a/src/gromacs/hardware/tests/hardwaretopology.cpp
++++ b/src/gromacs/hardware/tests/hardwaretopology.cpp
+@@ -185,12 +185,14 @@ TEST(HardwareTopologyTest, NumaCacheSelfconsistency)
+             }
+         }
+ 
++#ifndef __aarch64__
+         // Check cache. The hwloc cache detection is fragile and can report
+         // 0 for line size or associativity (=unknown), so we just check the size.
+         for (auto &c : hwTop.machine().caches)
+         {
+             EXPECT_GT(c.size, 0);
+         }
++#endif
+     }
+ }
+ 

gromacs.spec

@@ -0,0 +1,266 @@
+%global with_opencl 0
+%global simd None
+%ifarch x86_64
+%global simd SSE2
+%endif
+%ifarch aarch64
+%global simd ARM_NEON_ASIMD
+%endif
+Name:			gromacs
+Version:		2019.3
+Release:		1
+Summary:		Fast, Free and Flexible Molecular Dynamics
+License:		GPLv2+ and ASL-2.0 and BSL-1.0 and MIT and LGPL-2.1
+URL:			http://www.gromacs.org
+Source0:		https://github.com/gromacs/gromacs/archive/v%{version}/%{name}-%{version}.tar.gz
+Source1:		ftp://ftp.gromacs.org/pub/manual/manual-%{version}%{?_rc}.pdf
+Source2:		http://gerrit.gromacs.org/download/regressiontests-%{version}%{?_rc}.tar.gz
+Patch0:			gromacs-dssp-path.patch
+Patch1:			gromacs-issue-2366.patch
+BuildRequires:  	gcc-c++ cmake3 >= 3.4.3 openblas-devel fftw-devel gsl-devel hwloc
+BuildRequires:  	hwloc-devel libX11-devel lmfit-devel >= 6.0 environment-modules
+%if %{with_opencl}
+BuildRequires:       	ocl-icd-devel 	opencl-headers
+Recommends:		gromacs-opencl = %{version}-%{release}
+%endif
+BuildRequires:       	tng-devel 	bash-completion
+%define compdir %(pkg-config --variable=completionsdir bash-completion)
+%if "%{compdir}" == ""
+%define compdir "/etc/bash_completion.d"
+%endif
+Requires:   		gromacs-common = %{version}-%{release} 	gromacs-libs = %{version}-%{release}
+Obsoletes:		gromacs-ngmx < 5.0.4-1
+Obsoletes:		gromacs-csh < 2016.1-2
+Obsoletes:		gromacs-zsh < 2016.1-2
+%description
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+This package provides single and double precision binaries.
+The documentation is in the package gromacs-common.
+mdrun has been compiled with thread parallellization, so it runs in parallel
+on shared memory systems. If you want to run on a cluster, you probably want
+to install one of the MPI parallellized packages.
+N.B. All binaries have names starting with g_, for example mdrun has been
+renamed to g_mdrun.
+
+%package common
+Summary:		GROMACS shared data and documentation
+BuildArch:		noarch
+Provides:		gromacs-bash = %{version}-%{release}
+Obsoletes:		gromacs-bash < 5.0.4-1
+%description common
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+This package includes architecture independent data and HTML documentation.
+%if %{with_opencl}
+
+%package opencl
+Summary:		GROMACS OpenCL kernels
+%description opencl
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+This package includes the OpenCL kernels.
+%endif
+
+%package doc
+Summary:		GROMACS manual
+BuildArch:		noarch
+Obsoletes:           	gromacs-common < 5.0.5-2
+%description doc
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+This package the manual in PDF format.
+
+%package devel
+Summary:		GROMACS header files and development libraries
+Requires:            	gromacs-libs = %{version}-%{release}
+Obsoletes:		gromacs-mpich-devel < 2016-0.1.20160318gitbec9c87
+Obsoletes:		gromacs-openmpi-devel < 2016-0.1.20160318gitbec9c87
+%description devel
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+This package contains header files and development libraries for the GROMACS
+molecular dynamics software. You need it if you want to write your own analysis
+programs.
+
+%package libs
+Summary:		GROMACS shared libraries
+%description libs
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+This package contains libraries needed for operation of GROMACS.
+
+%package openmpi
+Summary:		GROMACS Open MPI binaries and libraries
+Requires:            	gromacs-common = %{version}-%{release}
+%if %{with_opencl}
+Recommends:		gromacs-opencl = %{version}-%{release}
+%endif
+Obsoletes:		gromacs-openmpi-libs < 2016-0.1.20160318gitbec9c87
+BuildRequires:       	openmpi-devel
+%description openmpi
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+mdrun has been compiled with thread parallellization (for running on
+a single node) and with Open MPI (for running on multiple nodes).
+This package single and double precision binaries and libraries.
+
+%package mpich
+Summary:		GROMACS MPICH binaries and libraries
+Requires:            	gromacs-common = %{version}-%{release}
+%if %{with_opencl}
+Recommends:		gromacs-opencl = %{version}-%{release}
+%endif
+Obsoletes:		gromacs-mpich-libs < 2016-0.1.20160318gitbec9c87
+BuildRequires:       	mpich-devel
+%description mpich
+GROMACS is a versatile and extremely well optimized package to perform
+molecular dynamics computer simulations and subsequent trajectory analysis.
+It is developed for bio-molecules like proteins, but the extremely high
+performance means it is used also in several other field like polymer chemistry
+and solid state physics.
+mdrun has been compiled with thread parallellization (for running on
+a single node) and with MPICH (for running on multiple nodes).
+This package single and double precision binaries and libraries.
+
+%prep
+%setup -q %{?SOURCE2:-a 2} -n gromacs-%{version}%{?_rc}
+%patch0 -p1
+%patch1 -p1
+install -Dpm644 %{SOURCE1} ./serial/docs/manual/gromacs.pdf
+rm -r src/external/{fftpack,tng_io,lmfit}
+sed -i 's/set(_timeout [0-9]*)/set(_timeout 900)/' src/testutils/TestMacros.cmake
+
+%build
+%global defopts \\\
+ -DBUILD_TESTING:BOOL=ON \\\
+ -DCMAKE_SKIP_RPATH:BOOL=ON \\\
+ -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON \\\
+ -DGMX_BLAS_USER=openblas \\\
+ -DGMX_BUILD_UNITTESTS:BOOL=ON \\\
+ -DGMX_EXTERNAL_LMFIT:BOOL=ON \\\
+ -DGMX_USE_LMFIT=external \\\
+ -DGMX_EXTERNAL_TNG:BOOL=ON \\\
+ -DGMX_EXTERNAL_TINYXML2:BOOL=OFF \\\
+ -DGMX_LAPACK_USER=openblas \\\
+ -DGMX_USE_RDTSCP=OFF \\\
+ -DGMX_SIMD=%{simd}
+%if %{with_opencl}
+%global single -DGMX_GPU:BOOL=ON -DGMX_USE_OPENCL:BOOL=ON
+%endif
+%global double -DGMX_DOUBLE:BOOL=ON
+%global mpi -DGMX_BUILD_MDRUN_ONLY:BOOL=ON -DGMX_MPI:BOOL=ON -DGMX_THREAD_MPI:BOOL=OFF -DGMX_DEFAULT_SUFFIX:BOOL=OFF -DBUILD_SHARED_LIBS:BOOL=OFF
+for p in '' _d ; do
+  for mpi in '' mpich openmpi ; do
+    test -n "${mpi}" && module load mpi/${mpi}-%{_arch}
+    mkdir -p ${mpi:-serial}${p}
+    pushd ${mpi:-serial}${p}
+    test -z "${mpi}" && cp -al ../regressiontests* tests/
+    %{cmake3} %{defopts} \
+      $(test -n "${mpi}" && echo %{mpi} -DGMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -DGMX_LIBS_SUFFIX=${MPI_SUFFIX}${p} -DCMAKE_INSTALL_BINDIR=${MPI_BIN} || echo -DGMX_X11=ON) \
+      $(test -n "$p" && echo %{double} || echo %{?single}) \
+      ..
+    %make_build
+    popd
+    test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
+  done
+done
+
+%install
+. /etc/profile.d/modules.sh
+for p in '' _d ; do
+  for mpi in '' mpich openmpi ; do
+    test -n "${mpi}" && module load mpi/${mpi}-%{_arch}
+    %make_install -C ${mpi:-serial}${p}
+    test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
+  done
+done
+mkdir -p %{buildroot}%{_docdir}/gromacs
+install -pm 644 AUTHORS COPYING README %{buildroot}%{_docdir}/gromacs
+install -cpm 644 serial/docs/manual/gromacs.pdf %{buildroot}%{_docdir}/gromacs/manual.pdf
+pushd %{buildroot}
+rm ./%{_bindir}/GMXRC*
+for bin in demux.pl xplor2gmx.pl; do
+  mv ./%{_bindir}/$bin ./%{_bindir}/g_${bin}
+done
+mkdir -p ./%{compdir}
+for bin in gmx{,_d}; do
+  cat ./%{_bindir}/gmx-completion{,-$bin}.bash > ./%{compdir}/${bin}
+  rm ./%{_bindir}/gmx-completion-${bin}.bash
+done
+rm ./%{_bindir}/gmx-completion.bash ./%{_libdir}/*mpi*/bin/gmx-completion-*mpi*.bash
+%ldconfig_scriptlets libs
+
+%check
+. /etc/profile.d/modules.sh
+for p in '' _d ; do
+  for mpi in '' mpich openmpi ; do
+    test -n "${mpi}" && module load mpi/${mpi}-%{_arch}
+    test -n "${mpi}" && xLD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} || xLD_LIBRARY_PATH=%{buildroot}%{_libdir}
+    LD_LIBRARY_PATH="${xLD_LIBRARY_PATH}" make -C ${mpi:-serial}${p} VERBOSE=1 %{?_smp_mflags} check
+    test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
+  done
+done
+
+%files
+%{_bindir}/gmx*
+%{_bindir}/g_*
+
+%files common
+%{_docdir}/gromacs
+%exclude %{_docdir}/gromacs/manual.pdf
+%{compdir}/gmx*
+%{_mandir}/man1/gmx*.1*
+%{_datadir}/%{name}
+%exclude %{_datadir}/%{name}/template
+%if %{with_opencl}
+%exclude %{_datadir}/%{name}/opencl
+
+%files opencl
+%doc docs/OpenCLTODOList.txt
+%{_datadir}/%{name}/opencl
+%endif
+
+%files doc
+%{_docdir}/gromacs/manual.pdf
+
+%files libs
+%{_libdir}/libgromacs*.so.*
+
+%files devel
+%{_includedir}/%{name}
+%{_libdir}/libgromacs*.so
+%{_libdir}/pkgconfig/libgromacs*.pc
+%{_datadir}/%{name}/template
+%{_datadir}/cmake/gromacs*
+
+%files openmpi
+%{_libdir}/openmpi/bin/mdrun_openmpi*
+
+%files mpich
+%{_libdir}/mpich/bin/mdrun_mpich*
+
+%changelog
+* Fri May 7 2021 baizhonggui <baizhonggui@huawei.com> - 2019.3-1
+- package init

gromacs.yaml

@@ -0,0 +1,4 @@
+version_control: github
+src_repo: gromacs/gromacs
+tag_prefix: ^
+separator: .