diff options
| -rw-r--r-- | lammps.spec | 16 |
1 files changed, 7 insertions, 9 deletions
diff --git a/lammps.spec b/lammps.spec index 67ab601..b0fbea3 100644 --- a/lammps.spec +++ b/lammps.spec @@ -174,7 +174,9 @@ BuildRequires: python3-build cp %{SOURCE5} cmake/ %build +set +e . /etc/profile.d/modules.sh +set -e for mpi in '' mpich %{?with_openmpi:openmpi} ; do test -n "${mpi}" && module load mpi/${mpi}-%{_arch} @@ -184,14 +186,6 @@ for mpi in '' mpich %{?with_openmpi:openmpi} ; do mkdir build-${mpi} && cd build-${mpi} fi #python wrapper isn't mpi specific -for mpi in '' mpich %{?with_openmpi:openmpi} ; do - test -n "${mpi}" && module load mpi/${mpi}-%{_arch} - if [ -z "$mpi" ]; then - mkdir build && cd build - else - mkdir build-${mpi} && cd build-${mpi} - fi - #python wrapper isn't mpi specific %{cmake3} ../cmake \ -C ../cmake/presets/all_on.cmake \ -C ../cmake/presets/nolib.cmake \ @@ -221,7 +215,7 @@ for mpi in '' mpich %{?with_openmpi:openmpi} ; do -DCMAKE_INSTALL_BINDIR=${MPI_BIN:-%{_bindir}} -DCMAKE_INSTALL_LIBDIR=${MPI_LIB:-%{_libdir}} -DLAMMPS_MACHINE="${MPI_SUFFIX#_}" -DLAMMPS_LIB_SUFFIX="${MPI_SUFFIX#_}" -DCMAKE_INSTALL_MANDIR=${MPI_MAN:-%{_mandir}} \ ${mpi:+-DBUILD_MPI=ON -DFFT_USE_HEFFTE=ON -DCMAKE_EXE_LINKER_FLAGS="%{__global_ldflags} -Wl,-rpath -Wl,${MPI_LIB} -Wl,--enable-new-dtags" -DCMAKE_SHARED_LINKER_FLAGS="%{__global_ldflags} -Wl,-rpath -Wl,${MPI_LIB} -Wl,--enable-new-dtags" $(test "$mpi" != openmpi || echo "-DMPIEXEC_PREFLAGS=--oversubscribe") } \ $(test -z "${mpi}" && echo -DBUILD_MPI=OFF -DBUILD_LAMMPS_SHELL=ON -DBUILD_TOOLS=ON) - cmake --build . -j8 + cmake --build . -j64 test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} cd .. done @@ -230,7 +224,9 @@ cd python %py3_build %install +set +e . /etc/profile.d/modules.sh +set -e for mpi in '' mpich %{?with_openmpi:openmpi} ; do if [ -z "$mpi" ]; then @@ -256,7 +252,9 @@ cd python %global testargs --label-exclude unstable --exclude-regex '\(SimpleCommands\|Variables\|ComputeGlobal\|MolPairStyle:coul_slater_long\|AtomicPairStyle:meam_spline\|FixTimestep:.*\|.*tip4p.*\|LibraryMPI\|MPILoadBalancing\|FileOperations\|Groups\|SetProperty\|AtomicPairStyle:lj_cut_sphere\|AtomicPairStyle:lj_expand_sphere\|AtomicPairStyle:meam_ms\|AtomicPairStyle:pedone\|DihedralStyle:cosine_squared_restricted\|BondStyle:harmonic_restrain\|TestPairList\)' %endif +set +e . /etc/profile.d/modules.sh +set -e for mpi in '' mpich %{?with_openmpi:openmpi} %{?el7:openmpi3} ; do old_PYTHONPATH="${PYTHONPATH}" |