automatic import of lammps

1 files changed, 42 insertions, 58 deletions

diff --git a/lammps.spec b/lammps.spec
index e9e6be5..c2d1e49 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -156,29 +156,6 @@ Requires:       %{name}-headers%{?_isa} = %{version}-%{release}
 This package contains development libraries for Open MPI LAMMPS.
 %endif
 
-%if 0%{?el7}
-%package openmpi3
-Summary:        LAMMPS Open MPI 3 binaries and libraries
-BuildRequires:  openmpi3-devel
-Requires:       openmpi3
-Requires:       %{name}-data
-
-%description openmpi3
-%{lammps_desc}
-
-This package contains LAMMPS Open MPI 3 binaries and libraries
-
-%package openmpi3-devel
-Summary:        Development libraries for Open MPI 3 LAMMPS
-Requires:       %{name}-openmpi3%{?_isa} = %{version}-%{release}
-Requires:       %{name}-headers%{?_isa} = %{version}-%{release}
-
-%description openmpi3-devel
-%{lammps_desc}
-
-This package contains development libraries for Open MPI 3 LAMMPS.
-%endif
-
 %package data
 Summary:        Data files for LAMMPS
 BuildArch:      noarch
@@ -201,14 +178,12 @@ set +e
 . /etc/profile.d/modules.sh
 set -e
 
-mkdir -p .obj-%{_target_platform} && cd .obj-%{_target_platform}
-
 for mpi in '' mpich %{?with_openmpi:openmpi} ; do
   test -n "${mpi}" && module load mpi/${mpi}-%{_arch}
   #python wrapper isn't mpi specific
-  %{cmake3} ../cmake \
-  -C ../cmake/presets/all_on.cmake \
-  -C ../cmake/presets/nolib.cmake \
+  %cmake ./cmake \
+  -C cmake/presets/all_on.cmake \
+  -C cmake/presets/nolib.cmake \
   %{cmake_blas_flags} \
   -DCMAKE_TUNE_FLAGS='' \
   -DCMAKE_CUSTOM_LINKER="default" \
@@ -235,7 +210,7 @@ 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)
-  %make_build 
+  %make_build
   test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
 done
 
@@ -248,7 +223,7 @@ set +e
 set -e
 
 for mpi in '' mpich %{?with_openmpi:openmpi} ; do
-  %make_install -C .obj-%{_target_platform}
+  %make_install
 done
 
 cd python
@@ -270,57 +245,66 @@ set +e
 . /etc/profile.d/modules.sh
 set -e
 
-#for mpi in '' mpich %{?with_openmpi:openmpi} ; do
-#  old_PYTHONPATH="${PYTHONPATH}"
-#  test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
-#  cd .obj-%{_target_platform}
-#  %ctest --output-on-failure %{?testargs} || true
-#  test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} && export PYTHONPATH="${old_PYTHONPATH}"
-#done
+for mpi in '' mpich %{?with_openmpi:openmpi} ; do
+  old_PYTHONPATH="${PYTHONPATH}"
+  test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
+  %ctest --output-on-failure %{?testargs} || true
+  test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} && export PYTHONPATH="${old_PYTHONPATH}"
+done
 
 %ldconfig_scriptlets
 
 %files
 %doc README
 %license LICENSE
-%{_libdir}/openmpi*/bin/lmp_openmpi
-%{_libdir}/openmpi*/lib/liblammps_openmpi.so.*
-%{_libdir}/openmpi*/bin/msi2lmp
-%{_mandir}/openmpi-%{_arch}/man1/msi2lmp.*
-%{_libdir}/openmpi*/bin/binary2txt
-%{_libdir}/openmpi*/bin/chain.x
-%{_libdir}/openmpi*/bin/micelle2d.x
-%{_libdir}/openmpi*/bin/stl_bin2txt
-%{_libdir}/openmpi*/bin/phana
+%{_bindir}/lmp
+%{_mandir}/man1/lmp.*
+%{_libdir}/liblammps.so.*
+%{_bindir}/msi2lmp
+%{_mandir}/man1/msi2lmp.*
+%{_bindir}/binary2txt
+%{_bindir}/chain.x
+%{_bindir}/micelle2d.x
+%{_bindir}/stl_bin2txt
+%{_bindir}/phana
 
 %files devel
-%{_libdir}/openmpi*/lib/liblammps_openmpi.so.*
-%{_libdir}/openmpi*/lib/pkgconfig/liblammps_openmpi.pc
-%{_libdir}/openmpi*/lib/cmake/LAMMPS
-
+%{_libdir}/liblammps.so
+%{_libdir}/pkgconfig/liblammps.pc
+%{_libdir}/cmake/LAMMPS
+ 
 %ifnarch %ix86
 %files openmpi-devel
 %{_libdir}/openmpi*/lib/liblammps_openmpi.so
 %{_libdir}/openmpi*/lib/pkgconfig/liblammps_openmpi.pc
 %{_libdir}/openmpi*/lib/cmake/LAMMPS
 %endif
-
-%files -n python3-%{name}
-%{python3_sitelib}/lammps
-%{python3_sitelib}/lammps-*.egg-info
-
+ 
+%files mpich-devel
+%{_libdir}/mpich*/lib/liblammps_mpich.so
+%{_libdir}/mpich*/lib/pkgconfig/liblammps_mpich.pc
+%{_libdir}/mpich*/lib/cmake/LAMMPS
+ 
+%files -n python%{python3_pkgversion}-%{name} -f %{pyproject_files}
+ 
 %files headers
 %license LICENSE
 %{_includedir}/%{name}/
-
+ 
 %ifnarch %ix86
 %files openmpi
 %license LICENSE
 %{_libdir}/openmpi*/bin/lmp_openmpi
-%{_mandir}/openmpi-%{_arch}/man1/lmp_openmpi.*
+%{_mandir}/openmpi*/man1/lmp_openmpi.*
 %{_libdir}/openmpi*/lib/liblammps_openmpi.so.*
 %endif
-
+ 
+%files mpich
+%license LICENSE
+%{_libdir}/mpich*/bin/lmp_mpich
+%{_mandir}/mpich*/man1/lmp_mpich.*
+%{_libdir}/mpich*/lib/liblammps_mpich.so.*
+ 
 %files data
 %license LICENSE
 %{_datadir}/%{name}