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science/gromacs: Multiple improvements

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* remove dependency on xorg: last xorg utility was retired some time ago
* add HWLOC option and pass cmake argument: hwloc2 is only used when
  this argument is supplied
* refactor OPENCL option: add OPENCL_NONE, OPENCL_ICD, OPENCL_SYCL options
* refactor SIMD option: use the AUTO value when set
* correct OPENMP option
This commit is contained in:
Yuri Victorovich 2023-07-18 07:21:39 -07:00
parent 0ff8163865
commit 40154a4aa7
2 changed files with 45 additions and 25 deletions
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44
science/gromacs/Makefile
View File

@ -1,5 +1,6 @@
PORTNAME= gromacs
DISTVERSION= 2023.2
PORTREVISION= 1
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
DISTFILES= ${DISTNAME}${EXTRACT_SUFX} # only for googletest
@ -14,9 +15,8 @@ LICENSE_FILE= ${WRKSRC}/COPYING
BROKEN_i386= undefined reference to `__atomic_load' and `__atomic_compare_exchange' #`
BUILD_DEPENDS= boost-libs>=1.44:devel/boost-libs
LIB_DEPENDS= libhwloc.so:devel/hwloc2
USES= cmake compiler:c++17-lang gnome perl5 pkgconfig python:build shebangfix xorg
USES= cmake compiler:c++17-lang gnome perl5 pkgconfig python:build shebangfix
USE_GNOME= libxml2
USE_LDCONFIG= yes
@ -28,14 +28,16 @@ bash_CMD= ${SH}
CMAKE_OFF= GMX_USE_RDTSCP \
USE_PYTHON_SCRIPTS
CMAKE_ARGS= -DPython3_EXECUTABLE=${PYTHON_CMD}
CMAKE_ARGS= -DPython_EXECUTABLE=${PYTHON_CMD} \
-DPython3_EXECUTABLE=${PYTHON_CMD}
TEST_TARGET= check
OPTIONS_DEFINE= ATLAS FLOAT LEGACY OPENCL OPENMP SIMD X11
OPTIONS_SINGLE= MP
OPTIONS_DEFINE= ATLAS FLOAT HWLOC LEGACY OPENMP SIMD
OPTIONS_SINGLE= MP OPENCL
OPTIONS_SINGLE_MP= NOMP MPICH OPENMPI THREAD_MPI
OPTIONS_DEFAULT= LEGACY OPENMP THREAD_MPI X11 # FLOAT should not be a default because science/votca needs double precision. This is likely the same for many other uses.
OPTIONS_SINGLE_OPENCL= OPENCL_NONE OPENCL_ICD OPENCL_SYCL
OPTIONS_DEFAULT= HWLOC LEGACY OPENCL_NONE OPENMP THREAD_MPI # FLOAT should not be a default because science/votca needs double precision. This is likely the same for many other uses.
OPTIONS_SUB= yes
ATLAS_DESC= Use ATLAS for BLAS and LAPACK
@ -55,21 +57,33 @@ FLOAT_CMAKE_OFF= -DGMX_DOUBLE:BOOL=ON
FLOAT_PLIST_SUB= SUFFIX_D=""
FLOAT_PLIST_SUB_OFF= SUFFIX_D="_d"
HWLOC_DESC= Build with HWLOC2, portable hardware locality package
HWLOC_CMAKE_BOOL= GMX_HWLOC
HWLOC_LIB_DEPENDS= libhwloc.so:devel/hwloc2
LEGACY_DESC= Install legacy API # expected by science/votca
LEGACY_CMAKE_BOOL= GMX_INSTALL_LEGACY_API
OPENCL_CMAKE_BOOL= GMX_USE_OPENCL
OPENCL_CMAKE_ON= -DGMX_GPU:STRING=OpenCL # one of: OFF, CUDA, OpenCL, SYCL
OPENCL_CMAKE_OFF= -DGMX_GPU:STRING=OFF
OPENCL_LIB_DEPENDS= libOpenCL.so:devel/ocl-icd
OPENCL_NONE_DESC= No OpenCL
OPENCL_NONE_CMAKE_ON= -DGMX_GPU:STRING=OFF # one of: OFF, CUDA, OpenCL, SYCL
OPENMP_CMAKE_ON= -DGMX_CXX11:BOOL=OFF
OPENMP_CMAKE_OFF= -DGMX_OPENMP:BOOL=OFF
OPENCL_ICD_DESC= OpenCL via Installable Client Driver
OPENCL_ICD_CMAKE_ON= -DGMX_GPU:STRING=OpenCL -DGMX_GPU:STRING=OpenCL
OPENCL_ICD_LIB_DEPENDS= libOpenCL.so:devel/ocl-icd \
libclFFT.so:math/clfft
OPENCL_ICD_IMPLIES= FLOAT
OPENCL_SYCL_DESC= OpenCL via the OpenSYCL implementation of SYCL
OPENCL_SYCL_USES= localbase
OPENCL_SYCL_CMAKE_ON= -DGMX_GPU:STRING=OpenCL -DGMX_GPU:STRING=SYCL -DGMX_SYCL_HIPSYCL=ON
OPENCL_SYCL_LIB_DEPENDS= libhipSYCL-rt.so:lang/opensycl
OPENCL_SYCL_IMPLIES= FLOAT
OPENCL_SYCL_BROKEN= configure uses a wrong namespace to find CYCL, see https://gitlab.com/gromacs/gromacs/-/issues/4838
OPENMP_CMAKE_BOOL= GMX_OPENMP
SIMD_CMAKE_OFF= -DGMX_SIMD:STRING="None"
X11_USE= XORG=ice,sm,xext,x11
X11_CMAKE_BOOL= GMX_X11
SIMD_CMAKE_ON= -DGMX_SIMD:STRING="AUTO"
MP_DESC= Multiprocessing

26
science/gromacs/pkg-plist
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@ -175,16 +175,22 @@ share/cmake/gromacs%%SUFFIX_D%%/libgromacs.cmake
%%DATADIR%%/COPYING
%%DATADIR%%/README.tutor
%%DATADIR%%/README_FreeEnergyModifications.txt
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernel_amd.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernel_nowarp.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernel_nvidia.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernel_pruneonly.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernel_utils.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernels.cl
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernels.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernels_fastgen.clh
%%OPENCL%%%%DATADIR%%/opencl/nbnxn_ocl_kernels_fastgen_add_twincut.clh
%%OPENCL%%%%DATADIR%%/opencl/vectype_ops.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/ewald/pme_gather.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/ewald/pme_gpu_calculate_splines.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/ewald/pme_gpu_types.h
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/ewald/pme_program.cl
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/ewald/pme_solve.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/ewald/pme_spread.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/gpu_utils/device_utils.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/gpu_utils/vectype_ops.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_consts.h
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernel.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernels.cl
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernels.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernels_fastgen.clh
%%OPENCL_ICD%%%%DATADIR%%/opencl/gromacs/nbnxm/opencl/nbnxm_ocl_kernels_fastgen_add_twincut.clh
%%LEGACY%%%%DATADIR%%/template/CMakeLists.txt
%%LEGACY%%%%DATADIR%%/template/Makefile.pkg
%%LEGACY%%%%DATADIR%%/template/README