Merge pull request #31 from eth-cscs/develop

CMakeLists.txt

@@ -1,5 +1,7 @@
-cmake_minimum_required(VERSION 3.11 FATAL_ERROR) # 3.8 added CUDA language support without FindCUDA
+cmake_minimum_required(VERSION 3.11 FATAL_ERROR) # 3.11 to avoid issues with OpenMP + CUDA
 project(SpFFT LANGUAGES CXX VERSION 0.9.9)
+set(SPFFT_SO_VERSION 0)
+set(SPFFT_VERSION ${PROJECT_VERSION})
 
 # allow {module}_ROOT variables to be set
 if(POLICY CMP0074)
@@ -33,12 +35,16 @@ option(SPFFT_GPU_DIRECT "Compile with GPU direct (GPU aware MPI) support." OFF)
 option(SPFFT_BUILD_TESTS "Build tests" OFF)
 option(SPFFT_SINGLE_PRECISION "Enable single precision support" OFF)
 option(SPFFT_INSTALL "Enable CMake install commands" ON)
+option(SPFFT_FORTRAN "Compile fortran module" OFF)
 
 set(SPFFT_GPU_BACKEND "OFF" CACHE STRING "GPU backend")
 set_property(CACHE SPFFT_GPU_BACKEND PROPERTY STRINGS
 	"OFF" "CUDA" "ROCM"
 	)
 
+# Get GNU standard install prefixes
+include(GNUInstallDirs)
+
 # set preferred library type
 if (SPFFT_STATIC)
 	# prefer static over dynamic libraries with the find_library() command by changing the order
@@ -88,6 +94,11 @@ else()
 	set(CMAKE_VISIBILITY_INLINES_HIDDEN 0)
 endif()
 
+# Fortran
+if(SPFFT_FORTRAN)
+	enable_language(Fortran)
+endif()
+
 # CUDA
 if(SPFFT_CUDA)
 	enable_language(CUDA)
@@ -107,7 +118,7 @@ endif()
 
 
 if(SPFFT_MPI)
-	find_package(MPI REQUIRED)
+	find_package(MPI COMPONENTS CXX REQUIRED)
 	list(APPEND SPFFT_EXTERNAL_LIBS MPI::MPI_CXX)
 	# always add MPI to interface libraries, because mpi.h is included in public header files
 	if(SPFFT_STATIC)
@@ -117,7 +128,7 @@ if(SPFFT_MPI)
 endif()
 
 if(SPFFT_OMP)
-	find_package(OpenMP REQUIRED)
+	find_package(OpenMP COMPONENTS CXX REQUIRED)
 	list(APPEND SPFFT_EXTERNAL_LIBS OpenMP::OpenMP_CXX)
 	if(SPFFT_STATIC)
 		list(APPEND SPFFT_INTERFACE_LIBS ${OpenMP_CXX_LIBRARIES})

README.md

@@ -6,7 +6,11 @@
 SpFFT - A 3D FFT library for sparse frequency domain data written in C++ with support for MPI, OpenMP, CUDA and ROCm.
 
 It was originally intended for transforms of data with spherical cutoff in frequency domain, as required by some computational material science codes.
-For distributed computations, SpFFT uses a slab decomposition in space domain and pencil decomposition in frequency domain (all sparse data within a pencil must be on one rank). If desired, the libray can be compiled without any parallization (MPI, OpenMP, CUDA / ROCm).
+For distributed computations, SpFFT uses a slab decomposition in space domain and pencil decomposition in frequency domain (all sparse data within a pencil must be on one rank). 
+
+<img src="docs/images/sparse_to_dense.png" alt="" width=70% />
+
+***Fig. 1:*** Illustration of a transform, where data on each MPI rank is identified by color.
 
 ### Design Goals
 - Sparse frequency domain input
@@ -15,6 +19,7 @@ For distributed computations, SpFFT uses a slab decomposition in space domain an
 - Unified interface for calculations on CPUs and GPUs
 - Support of Complex-To-Real and Real-To-Complex transforms, where the full hermitian symmetry property is utilized.
 - C++, C and Fortran interfaces
+- Parallelization and acceleration are optional
 
 ### Interface Design
 To allow for pre-allocation and reuse of memory, the design is based on two classes:
@@ -59,6 +64,10 @@ make -j8 install
 | SPFFT_STATIC           | OFF     | Build as static library                          |
 | SPFFT_BUILD_TESTS      | OFF     | Build test executables for developement purposes |
 | SPFFT_INSTALL          | ON      | Add library to install target                    |
+| SPFFT_FORTRAN          | OFF     | Build Fortran interface module                   |
+
+
+
 
 ## Examples
 Further exmples for C++, C and Fortran can be found in the "examples" folder.

docs/Doxyfile

@@ -13,6 +13,6 @@ QUIET             = YES
 JAVADOC_AUTOBRIEF = YES
 WARN_IF_UNDOCUMENTED = NO
 MACRO_EXPANSION = YES
-PREDEFINED = "SPFFT_MPI" "SPFFT_SINGLE_PRECISION"
+PREDEFINED = "SPFFT_MPI" "SPFFT_SINGLE_PRECISION" "SPFFT_EXPORT"
 EXTRACT_PRIVATE   = NO
 EXTRACT_ALL       = YES

docs/source/examples.rst

@@ -248,7 +248,8 @@ Fortran
        ! create grid and transform
        errorCode = spfft_grid_create(grid, dimX, dimY, dimZ, maxNumLocalZColumns, processingUnit, maxNumThreads);
        if (errorCode /= SPFFT_SUCCESS) error stop
-       errorCode = spfft_transform_create(transform, grid, processingUnit, 0, dimX, dimY, dimZ, dimZ, size(frequencyElements), 0, indices)
+       errorCode = spfft_transform_create(transform, grid, processingUnit, 0, dimX, dimY, dimZ, dimZ,&
+	   size(frequencyElements), SPFFT_INDEX_TRIPLETS, indices)
        if (errorCode /= SPFFT_SUCCESS) error stop
 
        ! grid can be safely destroyed after creating all required transforms

docs/source/index.rst

@@ -8,8 +8,13 @@ SpFFT Documentation
 ===================
 | SpFFT - A 3D FFT library for sparse frequency domain data written in C++ with support for MPI, OpenMP, CUDA and ROCm. It was originally intended for transforms of data with spherical cutoff in frequency domain, as required by some computational material science codes.
 
-| For distributed computations, SpFFT uses a slab decomposition in space domain and pencil decomposition in frequency domain (all sparse data within a pencil must be on one rank). If desired, the libray can be compiled without any parallization (MPI, OpenMP, CUDA / ROCm).
+| For distributed computations, SpFFT uses a slab decomposition in space domain and pencil decomposition in frequency domain (all sparse data within a pencil must be on one rank).
 
+.. figure:: ../images/sparse_to_dense.png
+   :align: center
+   :width: 70%
+
+   Illustration of a transform, where data on each MPI rank is identified by color.
 
 Design Goals
 ------------
@@ -20,6 +25,7 @@ Design Goals
 - Unified interface for calculations on CPUs and GPUs
 - Support of Complex-To-Real and Real-To-Complex transforms, where the full hermitian symmetry property is utilized.
 - C++, C and Fortran interfaces
+- Parallelization and acceleration are optional
 
 Interface Design
 ----------------

docs/source/installation.rst

@@ -45,4 +45,5 @@ SPFFT_SINGLE_PRECISION OFF     Enable single precision support
 SPFFT_STATIC           OFF     Build as static library
 SPFFT_BUILD_TESTS      OFF     Build test executables for developement purposes
 SPFFT_INSTALL          ON      Add library to install target
+SPFFT_FORTRAN          OFF     Build Fortran interface module
 ====================== ======= ================================================

examples/example.f90

@@ -42,7 +42,8 @@ program main
     ! create grid and transform
     errorCode = spfft_grid_create(grid, dimX, dimY, dimZ, maxNumLocalZColumns, processingUnit, maxNumThreads);
     if (errorCode /= SPFFT_SUCCESS) error stop
-    errorCode = spfft_transform_create(transform, grid, processingUnit, 0, dimX, dimY, dimZ, dimZ, size(frequencyElements), 0, indices)
+    errorCode = spfft_transform_create(transform, grid, processingUnit, 0, dimX, dimY, dimZ, dimZ,&
+        size(frequencyElements), SPFFT_INDEX_TRIPLETS, indices)
     if (errorCode /= SPFFT_SUCCESS) error stop
 
     ! grid can be safely destroyed after creating all required transforms

src/CMakeLists.txt

@@ -62,6 +62,13 @@ endif()
 add_library(spfft ${SPFFT_LIBRARY_TYPE}
 	${SPFFT_SOURCE_FILES}
 	)
+set_property(TARGET spfft PROPERTY VERSION ${SPFFT_VERSION})
+set_property(TARGET spfft PROPERTY SOVERSION ${SPFFT_SO_VERSION})
+
+# build fortran module
+if(SPFFT_FORTRAN)
+	add_library(spfft_fortran OBJECT ${PROJECT_SOURCE_DIR}/include/spfft/spfft.f90)
+endif()
 
 # Don't export any symbols of external static libaries. Only works on linux.
 if(UNIX AND NOT APPLE)
@@ -147,10 +154,10 @@ configure_file(${PROJECT_SOURCE_DIR}/cmake/SpFFT.pc.in
 
 # installation commands
 if(SPFFT_INSTALL)
-	install(TARGETS spfft DESTINATION lib EXPORT SpFFTTargets)
-	install(DIRECTORY ${PROJECT_SOURCE_DIR}/include/spfft DESTINATION include FILES_MATCHING PATTERN "*.h" PATTERN "*.hpp" PATTERN "*.f90")
-	install(FILES ${PROJECT_BINARY_DIR}/spfft/config.h "${PROJECT_BINARY_DIR}/spfft/spfft_export.h" DESTINATION include/spfft)
-	install(EXPORT SpFFTTargets NAMESPACE SpFFT:: DESTINATION lib/cmake/SpFFT FILE ${SPFFT_TARGETS_FILE})
+	install(TARGETS spfft DESTINATION ${CMAKE_INSTALL_LIBDIR} EXPORT SpFFTTargets)
+	install(DIRECTORY ${PROJECT_SOURCE_DIR}/include/spfft DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} FILES_MATCHING PATTERN "*.h" PATTERN "*.hpp" PATTERN "*.f90")
+	install(FILES ${PROJECT_BINARY_DIR}/spfft/config.h "${PROJECT_BINARY_DIR}/spfft/spfft_export.h" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/spfft)
+	install(EXPORT SpFFTTargets NAMESPACE SpFFT:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/SpFFT FILE ${SPFFT_TARGETS_FILE})
 	install(
 	  FILES
 		"${PROJECT_BINARY_DIR}/SpFFTConfig.cmake"
@@ -159,7 +166,12 @@ if(SPFFT_INSTALL)
 		"${PROJECT_BINARY_DIR}/${SPFFT_CONFIG_FILE}"
 		"${PROJECT_BINARY_DIR}/${SPFFT_VERSION_FILE}"
 	  DESTINATION
-	  lib/cmake/SpFFT
+	    ${CMAKE_INSTALL_LIBDIR}/cmake/SpFFT
 	)
-	install(FILES ${PROJECT_BINARY_DIR}/SpFFT.pc DESTINATION lib/pkgconfig)
+
+	install(FILES ${PROJECT_BINARY_DIR}/SpFFT.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+
+	if(SPFFT_FORTRAN)
+		install(FILES ${PROJECT_BINARY_DIR}/src/spfft.mod DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/spfft)
+	endif()
 endif()