"AUTO"
AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL ARM_NEON_ASIMD ARM_SVE IBM_VSX Reference)
-set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
+include(gmxTestIntelLLVM)
+
+if (GMX_INTEL_LLVM)
+ set(GMX_FFT_LIBRARY_DEFAULT "mkl")
+else()
+ set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
+endif()
gmx_option_multichoice(
GMX_FFT_LIBRARY
mark_as_advanced(GMX_BUILD_OWN_FFTW)
mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
+gmx_dependent_option(
+ GMX_USE_HEFFTE
+ "Use HeFFTe for FFT support. Used with CUDA backend"
+ OFF
+ "GMX_GPU STREQUAL CUDA;GMX_MPI")
+
gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "2" "GMX_SIMD STREQUAL REFERENCE")
# These need to be done early (before further tests).
#####################################################################
-include(gmxTestIntelLLVM)
include(gmxCFlags)
gmx_c_flags()
include(gmxManageMuparser)
+##################################################
+# Process SIMD instruction settings
+##################################################
+# This checks what flags to add in order to
+# support the SIMD instructions we need, it sets
+# correct defines for the SIMD instructions supported,
+# and adds advanced options to control accuracy
+# for SIMD math operations.
+include(gmxManageSimd)
+gmx_manage_simd()
+
+
if(GMX_GPU)
string(TOUPPER "${GMX_GPU}" _gmx_gpu_uppercase)
set(GMX_CYGWIN 1)
endif()
+if(GMX_USE_HEFFTE)
+ if(NOT GMX_GPU_CUDA)
+ message(FATAL_ERROR "HeFFTe support requires a CUDA build")
+ endif()
+ if(NOT GMX_LIB_MPI)
+ message(FATAL_ERROR "HeFFTe support requires a library MPI build")
+ endif()
+ find_package(Heffte 2.1.0 REQUIRED CUDA)
+endif()
+
if(WIN32)
set(GMX_NATIVE_WINDOWS 1)
# This makes windows.h not declare min/max as macros that would break
set(GMX_INTERNAL_XDR 1)
endif()
-
-##################################################
-# Process SIMD instruction settings
-##################################################
-# This checks what flags to add in order to
-# support the SIMD instructions we need, it sets
-# correct defines for the SIMD instructions supported,
-# and adds advanced options to control accuracy
-# for SIMD math operations.
-include(gmxManageSimd)
-gmx_manage_simd()
-
##################################################
# Process FFT library settings
##################################################
include(tests/CheckTarget.cmake)
endif()
-# TODO: Determine control flow and defaults for package installation and testing use cases.
-# Ref: https://gitlab.com/gromacs/gromacs/-/issues/2896
-option(GMX_PYTHON_PACKAGE "Configure gmxapi Python package" OFF)
+option(GMX_PYTHON_PACKAGE
+ "Configure gmxapi Python package for use in build tree. Requires pybind11 installed for project Python interpreter."
+ OFF)
mark_as_advanced(GMX_PYTHON_PACKAGE)
find_package(ImageMagick QUIET COMPONENTS convert)