The package rpms/gromacs.git has added or updated architecture specific content in its
spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s):
https://src.fedoraproject.org/cgit/rpms/gromacs.git/commit/?id=c4207b2925....
Change:
+%ifarch i686 armv7hl
Thanks.
Full change:
============
commit c4207b29252244b60ba70ec2fab0170c019dc7b8
Author: Christoph Junghans <junghans(a)votca.org>
Date: Wed Nov 7 05:56:40 2018 -0700
Version bump to 2018.3
diff --git a/.gitignore b/.gitignore
index 16e1189..69e6e7a 100644
--- a/.gitignore
+++ b/.gitignore
@@ -59,3 +59,6 @@ manual-4.0.pdf
/regressiontests-2018.1.tar.gz
/gromacs-2018.2.tar.gz
/manual-2018.2.pdf
+/gromacs-2018.3.tar.gz
+/manual-2018.3.pdf
+/regressiontests-2018.3.tar.gz
diff --git a/gromacs.spec b/gromacs.spec
index bad56fd..03d30a2 100644
--- a/gromacs.spec
+++ b/gromacs.spec
@@ -4,15 +4,8 @@
#global _rcname rc1
#global _rc -%%_rcname
-# see
https://bugzilla.redhat.com/show_bug.cgi?id=1598961
-%if 0%{?fedora} >= 29
-%ifarch x86_64 i686
-%undefine _annotated_build
-%endif
-%endif
-
%global with_opencl 1
-# compilation of OpenCL support is failing only on ppc64le
+# compilation of OpenCL support is failing only on ppc64le (retested 5 Nov 2018)
%ifarch ppc64le
%global with_opencl 0
%endif
@@ -25,15 +18,19 @@
%ifarch x86_64
%global simd SSE2
%endif
+%if 0%{?fedora} >= 29
+%ifarch i686
+%global simd SSE2
+%endif
+%endif
# binutils on RHEL is too old for these ppe64 and arm simd kernels
%if 0%{?fedora}
%ifarch ppc64p7
%global simd IBM_VMX
%endif
-#
https://redmine.gromacs.org/issues/2421
-#ifarch ppc64le
-#global simd IBM_VSX
-#endif
+%ifarch ppc64le
+%global simd IBM_VSX
+%endif
%ifarch armv7hnl
%global simd ARM_NEON
%endif
@@ -43,7 +40,7 @@
%endif
Name: gromacs
-Version: 2018.2
+Version: 2018.3
Release: 1%{?_rcname}%{?dist}
Summary: Fast, Free and Flexible Molecular Dynamics
License: GPLv2+
@@ -63,7 +60,7 @@ BuildRequires: python2-sphinx
Source0:
ftp://ftp.gromacs.org/pub/gromacs/gromacs-%{version}%{?_rc}.tar.gz
Source1:
ftp://ftp.gromacs.org/pub/manual/manual-%{version}%{?_rc}.pdf
# Too britle sind 2018.2
-# Source2:
http://gerrit.gromacs.org/download/regressiontests-{version}{?_rc}.tar.gz
+Source2:
http://gerrit.gromacs.org/download/regressiontests-%{version}%{?_rc}.tar.gz
%endif
Source6: gromacs-README.fedora
# fix path to packaged dssp
@@ -78,12 +75,7 @@ Patch3: gromacs-sphinx-no-man.patch
#
https://redmine.gromacs.org/issues/2533
Patch4: facb927.diff
BuildRequires: gcc-c++
-%if 0%{?rhel}
BuildRequires: cmake3 >= 3.4.3
-%else
-BuildRequires: cmake >= 3.4.3
-%global cmake3 %{cmake}
-%endif
BuildRequires: openblas-devel
BuildRequires: fftw-devel
BuildRequires: gsl-devel
@@ -267,8 +259,6 @@ install -Dpm644 %{SOURCE1} ./serial/docs/manual/gromacs.pdf
# test, see:
https://redmine.gromacs.org/issues/2389
rm -r src/external/{fftpack,tng_io,lmfit}
-mkdir -p {serial,mpich,openmpi}{,_d}
-
%build
export LDFLAGS="-L%{_libdir}/atlas"
@@ -294,77 +284,31 @@ export LDFLAGS="-L%{_libdir}/atlas"
%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
-%{_openmpi_load}
-for p in '' _d ; do
-cd openmpi${p}
-%{cmake3} \
- %{defopts} \
- %{mpi} \
- -DGMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -DGMX_LIBS_SUFFIX=${MPI_SUFFIX}${p} \
- $(test -n "$p" && echo %{double} || echo %{?single}) \
- ..
-make VERBOSE=1 %{?_smp_mflags}
-cd ..
-done
-%{_openmpi_unload}
-
-%{_mpich_load}
-for p in '' _d ; do
-cd mpich${p}
-%{cmake3} \
- %{defopts} \
- %{mpi} \
- -DGMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -DGMX_LIBS_SUFFIX=${MPI_SUFFIX}${p} \
- $(test -n "$p" && echo %{double} || echo %{?single}) \
- ..
-make VERBOSE=1 %{?_smp_mflags}
-cd ..
-done
-%{_mpich_unload}
-
+. /etc/profile.d/modules.sh
for p in '' _d ; do
-cd serial${p}
-# cp -al ../regressiontests* tests/ # use with -DREGRESSIONTEST_PATH=${PWD}/tests below
-%{cmake3} \
- %{defopts} \
- -DGMX_X11=ON \
- $(test -n "$p" && echo %{double} || echo %{?single}) \
- ..
-make VERBOSE=1 %{?_smp_mflags}
-cd ..
+ 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 "${mpi}" && cp -al ../regressiontests* tests/ # use with
-DREGRESSIONTEST_PATH=${PWD}/tests below
+ %{cmake3} %{defopts} \
+ $(test -n "${mpi}" && echo %{mpi}
-DGMX_BINARY_SUFFIX=${MPI_SUFFIX}${p} -DGMX_LIBS_SUFFIX=${MPI_SUFFIX}${p}
-DCMAKE_INSTALL_BINDIR=${MPI_BIN} || echo "-DREGRESSIONTEST_PATH=${PWD}/tests")
\
+ $(test -n "$p" && echo %{double} || echo %{?single}) \
+ ..
+ %make_build
+ popd
+ test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
+ done
done
-%if %{git}
-cd serial
-%{cmake3} \
- %{defopts} \
- -DGMX_X11=ON \
- %{?single} \
- -DGMX_BUILD_MANUAL:BOOL=ON -DGMX_BUILD_HELP:BOOL=ON \
- ..
-LD_LIBRARY_PATH=$PWD/lib make VERBOSE=1 completion install-guide man manual
-cd ..
-%endif
-
%install
-%{_openmpi_load}
-# Make install-mdrun target is broken, do install manually
-for p in '' _d ; do
-install -Dpm755 openmpi${p}/bin/mdrun${MPI_SUFFIX}${p}
%{buildroot}$MPI_BIN/mdrun${MPI_SUFFIX}${p}
-done
-%{_openmpi_unload}
-
-%{_mpich_load}
-# Make install-mdrun target is broken, do install manually
-for p in '' _d ; do
-install -Dpm755 mpich${p}/bin/mdrun${MPI_SUFFIX}${p}
%{buildroot}$MPI_BIN/mdrun${MPI_SUFFIX}${p}
-done
-%{_mpich_unload}
-
+. /etc/profile.d/modules.sh
for p in '' _d ; do
-cd serial${p}
-make DESTDIR=%{buildroot} INSTALL="install -p" install
-cd ..
+ 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
@@ -378,46 +322,34 @@ pushd %{buildroot}
rm ./%{_bindir}/GMXRC*
for bin in demux.pl xplor2gmx.pl; do
-mv ./%{_bindir}/$bin ./%{_bindir}/g_${bin}
+ mv ./%{_bindir}/$bin ./%{_bindir}/g_${bin}
done
# Move completion files around
mkdir -p ./%{compdir}
for bin in gmx{,_d}; do
-cat ./%{_bindir}/gmx-completion{,-$bin}.bash > ./%{compdir}/${bin}
-rm ./%{_bindir}/gmx-completion-${bin}.bash
+ cat ./%{_bindir}/gmx-completion{,-$bin}.bash > ./%{compdir}/${bin}
+ rm ./%{_bindir}/gmx-completion-${bin}.bash
done
-rm ./%{_bindir}/gmx-completion.bash
+rm ./%{_bindir}/gmx-completion.bash ./%{_libdir}/*mpi*/bin/gmx-completion-*mpi*.bash
%ldconfig_scriptlets libs
%check
-%{_openmpi_load}
+. /etc/profile.d/modules.sh
for p in '' _d ; do
- cd openmpi${p}
- LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} make VERBOSE=1 %{?_smp_mflags}
check
- cd ..
-done
-%{_openmpi_unload}
-%{_mpich_load}
-for p in '' _d ; do
- cd mpich${p}
- LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%{buildroot}${MPI_LIB} make VERBOSE=1 %{?_smp_mflags}
check
- cd ..
-done
-%{_mpich_unload}
-# s390 has too little memory to run the testsuite with double precision
-%ifnarch s390
-for p in '' _d ; do
-%else
-for p in '' ; do
+ for mpi in '' mpich openmpi ; do
+ #
https://bugzilla.redhat.com/show_bug.cgi?id=1512229 (tested 6. Nov 2018)
+%ifarch i686 armv7hl
+ test "${mpi}" = "openmpi" && continue
%endif
- cd serial${p}
- LD_LIBRARY_PATH=%{buildroot}%{_libdir} make VERBOSE=1 %{?_smp_mflags} check
- cd ..
+ 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_*
@@ -457,6 +389,10 @@ done
%{_libdir}/mpich/bin/mdrun_mpich*
%changelog
+* Fri Nov 2 2018 Christoph Junghans <junghans(a)votca.org> - 2018.3-1
+- Version bump to 2018.3
+- Major spec files clean up
+
* Wed Jul 18 2018 Christoph Junghans <junghans(a)votca.org> - 2018.2-1
- Version bump to 2018.2 (bug #1591052)
- Add support for lmfit-7 (patch will be part of v2019)
diff --git a/sources b/sources
index 73baa45..c215636 100644
--- a/sources
+++ b/sources
@@ -1,2 +1,3 @@
-SHA512 (gromacs-2018.2.tar.gz) =
d444b503e24a9875b0ab7622772946ef73ab2c897da6ff45ac908f147ea398ba2404b064a8784996fd34b25e188e36f12a492e0070427e0929f422d934205d28
-SHA512 (manual-2018.2.pdf) =
0afd1fbb00be7d887015843c90ea63617c3796a1a035e30b2c10d0b45e43ded12648c531ff7a20185d890496aafa56b83d5e723033a48ad16fe34eee97f6dd25
+SHA512 (gromacs-2018.3.tar.gz) =
3c4d6eb3942d7b54d01c94c6f6f5ae706e0f5d4f9901ea11a56fde4df97b1a9112007f2cb13feea0f19f30c89f57ae80ff53a8f5203b8cdff103aa903cd0dc8f
+SHA512 (manual-2018.3.pdf) =
75c461532399a576568fb895316039788f297c3f0377830e32ab05bbe95ead7c6e18e300b032a03f8a45b423c6d73ca633b91ae204d45a05a9aec7d8b164a3b5
+SHA512 (regressiontests-2018.3.tar.gz) =
57980d49efe6dcc3b3d14b5913a30c68fc1de5b679ef986fec1a149c76f67139b0299c3ee2825451461294fab5f345c7ad4f42e90f8991b81aafe9c369f3ff0b