Merge pull request #2049 from rbberger/singularity_container_update (71ab9dc0) · Commits · 郑智淋 / lammps

cmake/Modules/Packages/USER-H5MD.cmake

+3 −0

Original line number	Diff line number	Diff line
		enable_language(C)

		if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.12)
		cmake_policy(SET CMP0074 NEW)
		endif()
		find_package(HDF5 REQUIRED)
		target_link_libraries(h5md PRIVATE ${HDF5_LIBRARIES})
		target_include_directories(h5md PUBLIC ${HDF5_INCLUDE_DIRS})

cmake/Modules/Packages/USER-NETCDF.cmake

+13 −6

Original line number	Diff line number	Diff line
		# USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary.
		# NetCDF library enables dump style "netcdf", while PNetCDF enables dump style "netcdf/mpiio"
		if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.12)
		cmake_policy(SET CMP0074 NEW)
		endif()
		if(NOT BUILD_MPI)
		find_package(NetCDF REQUIRED)
		else()
		find_package(NetCDF)
		if(NETCDF_FOUND)
		find_package(PNetCDF)
		else(NETCDF_FOUND)
		else()
		find_package(PNetCDF REQUIRED)
		endif(NETCDF_FOUND)
		endif()
		endif()

		if(NETCDF_FOUND)
		target_link_libraries(lammps PRIVATE NetCDF::NetCDF)

tools/singularity/centos7.def

+24 −5

Original line number	Diff line number	Diff line
		@@ -7,16 +7,35 @@ From: centos:7
		yum -y install vim-enhanced \
		ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi \
		make cmake cmake3 ninja-build patch which file git Lmod \
		libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel \
		python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
		libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python36-devel \
		hdf5-devel python36-virtualenv python36-pip python-pip \
		netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
		python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant \
		blas-devel lapack-devel
		yum clean all

		%environment
		LC_ALL=C
		export LC_ALL

		# we need to reset any module variables
		# inherited from the host.
		unset __LMOD_REF_COUNT__LMFILES_
		unset __LMOD_REF_COUNT_PATH
		unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
		unset __LMOD_REF_COUNT_MANPATH
		unset __LMOD_REF_COUNT_MODULEPATH
		unset __LMOD_REF_COUNT_LOADEDMODULES
		unset _LMFILES_
		unset MODULEPATH
		unset MODULESHOME
		unset MODULEPATH_ROOT
		unset LOADEDMODULES
		. /etc/profile.d/z00_lmod.sh
		module purge
		unset LMOD_SYSTEM_DEFAULT_MODULES

		# load MPI by default
		. /etc/profile
		module load mpi

		%labels
		Author akohlmey
		Author akohlmey, rbberger

tools/singularity/centos8.def

+23 −5

Original line number	Diff line number	Diff line
		@@ -8,21 +8,39 @@ From: centos:8
		dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
		ccache gcc-c++ gcc-gfortran clang gdb valgrind libubsan libasan libtsan \
		eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
		openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \
		openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
		netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
		enchant python3-virtualenv doxygen \
		texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
		texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
		texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
		texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
		texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng
		texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
		blas-devel lapack-devel
		dnf clean all

		%environment
		LC_ALL=C
		export LC_ALL

		# we need to reset any module variables
		# inherited from the host.
		unset __LMOD_REF_COUNT__LMFILES_
		unset __LMOD_REF_COUNT_PATH
		unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
		unset __LMOD_REF_COUNT_MANPATH
		unset __LMOD_REF_COUNT_MODULEPATH
		unset __LMOD_REF_COUNT_LOADEDMODULES
		unset _LMFILES_
		unset MODULEPATH
		unset MODULESHOME
		unset MODULEPATH_ROOT
		unset LOADEDMODULES
		. /etc/profile.d/modules.sh
		module purge
		unset LMOD_SYSTEM_DEFAULT_MODULES

		# load MPI by default
		. /etc/profile
		module load mpi

		%labels
		Author akohlmey
		Author akohlmey, rbberger

tools/singularity/fedora30_mingw.def

+21 −5

Original line number	Diff line number	Diff line
		@@ -7,7 +7,8 @@ From: fedora:30
		ninja-build clang libomp-devel libubsan libasan libtsan \
		dos2unix findutils rsync python-devel libjpeg-devel libpng-devel \
		ccache gcc-c++ gcc-gfortran gdb valgrind eigen3-devel openblas-devel \
		openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \
		openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
		netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
		mingw-filesystem-base mingw32-nsis mingw-binutils-generic \
		mingw32-filesystem mingw32-pkg-config \
		mingw64-filesystem mingw64-pkg-config \
		@@ -33,17 +34,32 @@ From: fedora:30
		texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
		texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
		texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
		texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng
		texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
		blas-devel lapack-devel
		dnf clean all

		%environment
		LC_ALL=C
		export LC_ALL

		# we need to reset any module variables
		# inherited from the host.
		unset __LMOD_REF_COUNT__LMFILES_
		unset __LMOD_REF_COUNT_PATH
		unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
		unset __LMOD_REF_COUNT_MANPATH
		unset __LMOD_REF_COUNT_MODULEPATH
		unset __LMOD_REF_COUNT_LOADEDMODULES
		unset _LMFILES_
		unset MODULEPATH
		unset MODULESHOME
		unset MODULEPATH_ROOT
		unset LOADEDMODULES
		. /etc/profile.d/modules.sh
		module purge
		unset LMOD_SYSTEM_DEFAULT_MODULES

		# load MPI by default
		. /etc/profile
		module load mpi

		%labels
		Author akohlmey
		Author akohlmey, rbberger

Admin message