automatic import of lammps

1 files changed, 45 insertions, 5 deletions

diff --git a/lammps.spec b/lammps.spec
index 1b501cb..5c3f64a 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -177,9 +177,13 @@ cp %{SOURCE5} cmake/
 set +e
 . /etc/profile.d/modules.sh
 set -e
-mkdir build && cd build
 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 \
@@ -212,24 +216,60 @@ for mpi in '' mpich %{?with_openmpi:openmpi} ; do
     $(test -z "${mpi}" && echo -DBUILD_MPI=OFF -DBUILD_LAMMPS_SHELL=ON -DBUILD_TOOLS=ON)
     cmake --build . -j8
   test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
+  cd ..
 done
 
-cd ../python
+cd python
 %py3_build
 
 %install
-cd build
 set +e
 . /etc/profile.d/modules.sh
 set -e
 
 for mpi in '' mpich %{?with_openmpi:openmpi} ; do
-  make install
+  if [ -z "$mpi" ]; then
+    %make_install -C build
+  else
+    %make_install -C build-${mpi}
+  fi
 done
 
-cd ../python
+cd python
 %py3_install
 
+%check
+ 
+%global testargs --label-exclude unstable --exclude-regex '\(SimpleCommands\|Variables\|ComputeGlobal\|MolPairStyle:coul_slater_long\|AtomicPairStyle:meam_spline\|FixTimestep:.*\|.*tip4p.*\)'
+ 
+%ifnarch %ix86
+%global testargs --label-exclude unstable --exclude-regex '\(SimpleCommands\|Variables\|ComputeGlobal\|MolPairStyle:coul_slater_long\|AtomicPairStyle:meam_spline\|FixTimestep:.*\|.*tip4p.*\|Groups\|AtomicPairStyle:lj_cut_sphere\|AtomicPairStyle:lj_expand_sphere\|AtomicPairStyle:meam_ms\|AtomicPairStyle:pedone\|DihedralStyle:cosine_squared_restricted\|BondStyle:harmonic_restrain\)'
+%endif
+ 
+%ifarch s390x
+%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="${PYTHONPATH}"
+  test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
+  if [ -z "$mpi" ]; then
+    cd build
+    %ctest %{?testargs}
+  else
+    cd build-${mpi}
+    %ctest  %{?testargs}
+  fi
+  cd ..
+  test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} && export PYTHONPATH="${old_PYTHONPATH}"
+done
+
+%ldconfig_scriptlets
+
 %files
 %doc README
 %license LICENSE