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CMakeLists.txt

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+cmake_minimum_required(VERSION 3.8 FATAL_ERROR) # 3.8 added CUDA language support without FindCUDA
+project(SpFFT LANGUAGES CXX VERSION 0.9.1)
+
+# allow {module}_ROOT variables to be set
+if(POLICY CMP0074)
+	cmake_policy(SET CMP0074 NEW)
+endif()
+
+# use INTERFACE_LINK_LIBRARIES property if available
+if(POLICY CMP0022)
+	cmake_policy(SET CMP0022 NEW)
+endif()
+
+# set default build type to RELEASE
+if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
+	set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Build type" FORCE)
+	set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS
+		"Debug" "Release" "MinSizeRel" "RelWithDebInfo"
+		)
+endif()
+
+# set language and standard
+set(CMAKE_CXX_STANDARD 11)
+
+#add local module path
+set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${PROJECT_SOURCE_DIR}/cmake/modules)
+
+# Options
+option(SPFFT_STATIC "Compile as static library" OFF)
+option(SPFFT_OMP "Compile with OpenMP support" ON)
+option(SPFFT_MPI "Compile with MPI support" ON)
+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)
+
+set(SPFFT_GPU_BACKEND "OFF" CACHE STRING "GPU backend")
+set_property(CACHE SPFFT_GPU_BACKEND PROPERTY STRINGS
+	"OFF" "CUDA" "ROCM"
+	)
+
+
+# set preferred library type
+if (SPFFT_STATIC)
+	# prefer static over dynamic libraries with the find_library() command by changing the order
+	set(CMAKE_FIND_LIBRARY_SUFFIXES_SAVE ${CMAKE_FIND_LIBRARY_SUFFIXES})
+	if(APPLE)
+		set(CMAKE_FIND_LIBRARY_SUFFIXES .a .tbd .dylib .so)
+	elseif(UNIX)
+		set(CMAKE_FIND_LIBRARY_SUFFIXES .a .so)
+	endif()
+	set(SPFFT_LIBRARY_TYPE STATIC)
+else()
+	set(SPFFT_LIBRARY_TYPE SHARED)
+endif()
+
+set(SPFFT_DEFINITIONS)
+set(SPFFT_EXTERNAL_COMPILE_OPTIONS)
+set(SPFFT_LIBS)
+set(SPFFT_EXTERNAL_LIBS)
+set(SPFFT_INTERFACE_LIBS)
+set(SPFFT_INCLUDE_DIRS)
+set(SPFFT_EXTERNAL_INCLUDE_DIRS)
+
+# Options combination check
+set(SPFFT_CUDA OFF)
+set(SPFFT_ROCM OFF)
+if(SPFFT_GPU_BACKEND)
+	if(SPFFT_GPU_BACKEND STREQUAL "CUDA")
+		set(SPFFT_CUDA ON)
+	elseif(SPFFT_GPU_BACKEND STREQUAL "ROCM")
+		set(SPFFT_ROCM ON)
+	else()
+		message(FATAL_ERROR "Invalid GPU backend option")
+	endif()
+endif()
+mark_as_advanced(SPFFT_CUDA SPFFT_ROCM)
+
+# CUDA
+if(SPFFT_CUDA)
+	enable_language(CUDA)
+	find_library(CUDA_CUDART_LIBRARY cudart PATHS ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
+	find_library(CUDA_CUFFT_LIBRARY cufft PATHS ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
+	list(APPEND SPFFT_EXTERNAL_LIBS ${CUDA_CUDART_LIBRARY} ${CUDA_CUFFT_LIBRARY})
+	list(APPEND SPFFT_EXTERNAL_INCLUDE_DIRS ${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
+endif()
+
+# ROCM
+if(SPFFT_ROCM)
+	find_package(ROCM REQUIRED COMPONENTS rocfft)
+	list(APPEND SPFFT_EXTERNAL_INCLUDE_DIRS ${ROCM_INCLUDE_DIRS})
+	list(APPEND SPFFT_EXTERNAL_LIBS ${ROCM_LIBRARIES})
+	list(APPEND SPFFT_EXTERNAL_COMPILE_OPTIONS ${ROCM_DEFINITIONS})
+endif()
+
+
+
+if(SPFFT_MPI)
+	find_package(MPI REQUIRED)
+	list(APPEND SPFFT_EXTERNAL_LIBS MPI::MPI_CXX)
+	list(APPEND SPFFT_INTERFACE_LIBS ${MPI_CXX_LIBRARIES})
+endif()
+
+if(SPFFT_OMP)
+	find_package(OpenMP REQUIRED)
+	list(APPEND SPFFT_EXTERNAL_LIBS OpenMP::OpenMP_CXX)
+	list(APPEND SPFFT_INTERFACE_LIBS ${OpenMP_CXX_LIBRARIES})
+endif()
+
+if(SPFFT_GPU_DIRECT)
+	message(STATUS "GPU Direct support enabled: Additional environment variables might have to be set before execution. (e.g \"export MPICH_RDMA_ENABLED_CUDA=1\")")
+endif()
+
+
+
+# Use MKL if available, otherwise require FFTW3
+find_package(MKLSequential)
+if(MKLSequential_FOUND)
+	list(APPEND SPFFT_EXTERNAL_LIBS MKL::Sequential)
+	list(APPEND SPFFT_INTERFACE_LIBS ${MKLSequential_LIBRARIES})
+else()
+	find_package(FFTW REQUIRED)
+	list(APPEND SPFFT_EXTERNAL_LIBS FFTW::FFTW)
+	list(APPEND SPFFT_INTERFACE_LIBS ${FFTW_LIBRARIES})
+	if(SPFFT_SINGLE_PRECISION AND NOT FFTW_FLOAT_FOUND)
+		message(FATAL_ERROR "FFTW library with single precision support NOT FOUND. Disable SPFFT_SINGLE_PRECISION or provide path to library.")
+	endif()
+endif()
+
+
+if(SPFFT_BUILD_TESTS)
+	# enable timing with testing
+	set(SPFFT_TIMING ON)
+endif()
+
+# generate config.h
+configure_file(include/spfft/config.h.in ${PROJECT_BINARY_DIR}/spfft/config.h)
+
+list(APPEND SPFFT_INCLUDE_DIRS ${PROJECT_SOURCE_DIR}/src)
+list(APPEND SPFFT_INCLUDE_DIRS ${PROJECT_SOURCE_DIR}/include)
+list(APPEND SPFFT_INCLUDE_DIRS ${PROJECT_BINARY_DIR})
+list(APPEND SPFFT_EXTERNAL_INCLUDE_DIRS ${PROJECT_SOURCE_DIR}/ext)
+
+#############################################################################
+# All include dirs and definitions must be set before sub-directory is added!
+#############################################################################
+add_subdirectory(src)
+
+list(APPEND SPFFT_LIBS spfft)
+
+# add tests for developement
+if(SPFFT_BUILD_TESTS)
+	add_subdirectory(tests)
+endif()
+
+# reset cmake library suffixes
+if(SPFFT_STATIC)
+	set(CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES_SAVE})
+endif()

LICENSE

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+Copyright (c) 2019 ETH Zurich, Simon Frasch
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice,
+   this list of conditions and the following disclaimer.
+2. Redistributions in binary form must reproduce the above copyright
+   notice, this list of conditions and the following disclaimer in the
+   documentation and/or other materials provided with the distribution.
+3. Neither the name of the copyright holder nor the names of its contributors
+   may be used to endorse or promote products derived from this software
+   without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
+ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
+LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
+CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
+SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
+INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
+CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
+ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+POSSIBILITY OF SUCH DAMAGE.

README.md

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+# SpFFT
+SpFFT is a library for the computation 3D FFTs with 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, but was generalized to sparse frequency domain data.
+
+
+### Design Goals
+- Sparse frequency domain input
+- Reuse of pre-allocated memory
+- Support of negative indexing for frequency domain data
+- 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. Therefore, there is no redundant frequency domain data, as is usually the case for dense 3D R2C / C2R transforms with libraries such as FFTW.
+- C++, C and Fortran interfaces
+
+### Interface Design
+To allow for pre-allocation and reuse of memory, the design is based on two classes:
+
+- **Grid**: Allocates memory for transforms up to a given size in each dimension.
+- **Transform**: Is created using a *Grid* and can have any size up to the maximum allowed by the *Grid*. A *Transform* holds a counted reference to the underlying *Grid*. Therefore, *Transforms* created from the same *Grid* will share the memory, which is only freed, once the *Grid* and all associated *Transforms* are destroyed.
+
+The user provides memory for storing the sparse frequency domain data, while a *Transform* provides memory for the space domain data. This implies, that executing a *Transform* will override the space domain data of all other *Transforms* associated to the same *Grid*.
+
+## Documentation
+Documentation can be found HERE (TODO).
+
+## Requirements
+- C++ Compiler with C++11 support
+- CMake version 3.8 or greater
+- Library providing a FFTW 3.x interface (FFTW3 or Intel MKL)
+- For multi-threading: OpenMP support by the compiler
+- For GPU support: CUDA or ROCm
+
+## Installation
+The build system follows the standard CMake workflow. Example:
+```console
+mkdir build
+cd build
+cmake .. -DSPFFT_OMP=ON -DSPFFT_MPI=ON -DSPFFT_GPU_BACKEND=CUDA -DSPFFT_SINGLE_PRECISION=OFF -DCMAKE_INSTALL_PREFIX=/usr/local
+make -j8 install
+```
+
+### CMake options
+| Option                 | Default | Description                                      |
+|------------------------|---------|--------------------------------------------------|
+| SPFFT_MPI              | ON      | Enable MPI support                               |
+| SPFFT_OMP              | ON      | Enable multi-threading with OpenMP               |
+| SPFFT_GPU_BACKEND      | OFF     | Select GPU backend. Can be OFF, CUDA or ROCM     |
+| SPFFT_GPU_DIRECT       | OFF     | Use GPU aware MPI with GPUDirect                 |
+| 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                    |
+
+## Examples
+Further exmples for C++, C and Fortran can be found in the "examples" folder.
+```cpp
+#include <complex>
+#include <iostream>
+#include <vector>
+
+#include "spfft/spfft.hpp"
+
+int main(int argc, char** argv) {
+  const int dimX = 2;
+  const int dimY = 2;
+  const int dimZ = 2;
+
+  std::cout << "Dimensions: x = " << dimX << ", y = " << dimY << ", z = " << dimZ << std::endl
+            << std::endl;
+
+  const int numThreads = -1; // Use default OpenMP value
+
+  std::vector<std::complex<double>> freqValues;
+  freqValues.reserve(dimX * dimY * dimZ);
+
+  std::vector<int> indices;
+  indices.reserve(dimX * dimY * dimZ * 3);
+
+  // initialize frequency domain values and indices
+  double initValue = 0.0;
+  for (int xIndex = 0; xIndex < dimX; ++xIndex) {
+    for (int yIndex = 0; yIndex < dimY; ++yIndex) {
+      for (int zIndex = 0; zIndex < dimZ; ++zIndex) {
+        // init values
+        freqValues.emplace_back(initValue, -initValue);
+
+        // add index triplet for value
+        indices.emplace_back(xIndex);
+        indices.emplace_back(yIndex);
+        indices.emplace_back(zIndex);
+
+        initValue += 1.0;
+      }
+    }
+  }
+
+  std::cout << "Input:" << std::endl;
+  for (const auto& value : freqValues) {
+    std::cout << value.real() << ", " << value.imag() << std::endl;
+  }
+
+  // create local Grid. For distributed computations, a MPI Communicator has to be provided
+  spfft::Grid grid(dimX, dimY, dimZ, dimX * dimY, SPFFT_PU_HOST, numThreads);
+
+  // create transform
+  spfft::Transform transform =
+      grid.create_transform(SPFFT_PU_HOST, SPFFT_TRANS_C2C, dimX, dimY, dimZ, dimZ,
+                            freqValues.size(), SPFFT_INDEX_TRIPLETS, indices.data());
+
+  // get pointer to space domain data. Alignment is guaranteed to fullfill requirements for
+  // std::complex
+  std::complex<double>* realValues =
+      reinterpret_cast<std::complex<double>*>(transform.space_domain_data(SPFFT_PU_HOST));
+
+  // transform backward
+  transform.backward(reinterpret_cast<double*>(freqValues.data()), SPFFT_PU_HOST);
+
+  std::cout << std::endl << "After backward transform:" << std::endl;
+  for (int i = 0; i < transform.local_slice_size(); ++i) {
+    std::cout << realValues[i].real() << ", " << realValues[i].imag() << std::endl;
+  }
+
+  // transform forward
+  transform.forward(SPFFT_PU_HOST, reinterpret_cast<double*>(freqValues.data()), SPFFT_NO_SCALING);
+
+  std::cout << std::endl << "After forward transform (without scaling):" << std::endl;
+  for (const auto& value : freqValues) {
+    std::cout << value.real() << ", " << value.imag() << std::endl;
+  }
+
+  return 0;
+}
+```
+
+## License
+
+```
+Copyright (c) 2019 ETH Zurich, Simon Frasch
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice,
+this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright
+notice, this list of conditions and the following disclaimer in the
+documentation and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its contributors
+may be used to endorse or promote products derived from this software
+without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
+ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
+LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
+CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
+SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
+INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
+CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
+ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+POSSIBILITY OF SUCH DAMAGE.
+```

cmake/SpFFTConfig.cmake

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+# options used for building library
+set(SPFFT_OMP @SPFFT_OMP@)
+set(SPFFT_MPI @SPFFT_MPI@)
+set(SPFFT_STATIC @SPFFT_STATIC@)
+set(SPFFT_GPU_DIRECT @SPFFT_GPU_DIRECT@)
+set(SPFFT_SINGLE_PRECISION @SPFFT_SINGLE_PRECISION@)
+set(SPFFT_GPU_BACKEND @SPFFT_GPU_BACKEND@)
+
+# add version of package
+include("${CMAKE_CURRENT_LIST_DIR}/SpFFTConfigVersion.cmake")
+
+# add library target
+include("${CMAKE_CURRENT_LIST_DIR}/SpFFTTargets.cmake")
+