Build system mods, cxx_tests, NablaYlm.

CMakeLists.txt

@@ -23,6 +23,7 @@ endif(${CMAKE_VERSION} VERSION_GREATER 3.1)
 
 # LOCAL PACKAGES
 # ...
+include_directories(${CMAKE_CURRENT_SOURCE_DIR}/src)
 
 # FIND PACKAGES
 find_package(PythonLibs)
@@ -57,5 +58,5 @@ foreach(lib ${local_dirs})
 endforeach()
 
 # SUBDIRECTORIES
-add_subdirectory(src)
+add_subdirectory(src/soap)
 

cxx_tests/CMakeLists.txt

+# CONFIGURE CMAKE
+message("CMake version: ${CMAKE_VERSION}")
+cmake_minimum_required(VERSION 2.8.3)
+
+# PROJECT OPTIONS
+project(soapxx_tests)
+set(CMAKE_INSTALL_PREFIX ${CMAKE_SOURCE_DIR})
+set(LOCAL_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/soap_tests)
+set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
+
+# BUILD OPTIONS
+enable_language(CXX)
+#set(CMAKE_CXX_COMPILER "/usr/local/shared/intel/compilers_and_libraries_2016.0.109/linux/bin/intel64/icc")
+message("C++ compiler: " ${CMAKE_CXX_COMPILER} " " ${CMAKE_CXX_COMPILER_ID})
+option(BUILD_SHARED_LIBS "Build shared libs" ON)
+if(${CMAKE_VERSION} VERSION_GREATER 3.1)
+    message("Setting C++ standard 11 (CMake version > 3.1)")
+    set(CMAKE_CXX_STANDARD 11)
+else(${CMAKE_VERSION} VERSION_GREATER 3.1)
+    message("Setting C++ standard 11 (CMake version <= 3.1)")
+    set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -std=c++11")
+endif(${CMAKE_VERSION} VERSION_GREATER 3.1)
+
+# LOCAL PACKAGES
+find_package(SOAP REQUIRED)
+find_package(GTEST REQUIRED)
+
+# FIND PACKAGES
+find_package(PythonLibs)
+include_directories(${PYTHON_INCLUDE_DIRS})
+
+if(DEFINED ENV{BOOST_ROOT})
+    set(BOOST_ROOT "$ENV{BOOST_ROOT}")
+    message("-- BOOST_ROOT is set: ${BOOST_ROOT}")
+else(DEFINED ENV{BOOST_ROOT})
+    message("-- Note: BOOST_ROOT not set.")
+endif(DEFINED ENV{BOOST_ROOT})
+message("-- BOOST_ROOT is set: ${BOOST_ROOT}")
+find_package(Boost 1.60.0 COMPONENTS python mpi filesystem serialization)
+include_directories(${Boost_INCLUDE_DIRS})
+
+find_package(MPI REQUIRED)
+include_directories(${MPI_INCLUDE_PATH})
+
+
+# SUMMARIZE INCLUDES & LIBS
+get_property(local_dirs DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} PROPERTY INCLUDE_DIRECTORIES)
+get_property(local_libs DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} PROPERTY SOAPXX_LINK_LIBRARIES)
+
+message(STATUS "Include directories: ")
+foreach(dir ${local_dirs})
+  message(STATUS " o ${dir}")
+endforeach()
+message(STATUS "Linked libraries:    ")
+foreach(lib ${local_dirs})
+  message(STATUS " o ${lib}")
+endforeach()
+
+# SUBDIRECTORIES
+add_subdirectory(src)
+

cxx_tests/build.sh

+#! /bin/bash
+mkdir -p build
+cd build
+cmake .. && make && make install
+cd ..

cxx_tests/cmake/FindFFTW3.cmake

+# - Find FFTW3
+# Find the native FFTW3 includes and library
+#
+# FFTW3_INCLUDES - where to find fftw3.h
+# FFTW3_LIBRARIES - List of libraries when using FFTW3.
+# FFTW3_FOUND - True if FFTW3 found.
+
+if (FFTW3_INCLUDES)
+  # Already in cache, be silent
+  set (FFTW3_FIND_QUIETLY TRUE)
+endif (FFTW3_INCLUDES)
+
+find_path (FFTW3_INCLUDES fftw3.h)
+
+find_library (FFTW3_LIBRARIES NAMES fftw3)
+
+# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE if
+# all listed variables are TRUE
+include (FindPackageHandleStandardArgs)
+find_package_handle_standard_args (FFTW3 DEFAULT_MSG FFTW3_LIBRARIES FFTW3_INCLUDES)
+
+mark_as_advanced (FFTW3_LIBRARIES FFTW3_INCLUDES)

cxx_tests/cmake/FindGSL.cmake

+# - Find gsl
+# Find the native GSL headers and libraries.
+#
+#  GSL_INCLUDE_DIRS - where to find gsl/gsl_linalg.h, etc.
+#  GSL_LIBRARIES    - List of libraries when using gsl.
+#  GSL_FOUND        - True if gsl found.
+#
+# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+find_package(PkgConfig)
+
+pkg_check_modules(PC_GSL gsl)
+find_path(GSL_INCLUDE_DIR gsl/gsl_linalg.h HINTS ${PC_GSL_INCLUDE_DIRS})
+find_library(GSL_LIBRARY NAMES gsl HINTS ${PC_GSL_LIBRARY_DIRS} )
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set GSL_FOUND to TRUE
+# if all listed variables are TRUE
+find_package_handle_standard_args(GSL DEFAULT_MSG GSL_LIBRARY GSL_INCLUDE_DIR)
+
+set(GSL_LIBRARIES "${GSL_LIBRARY}")
+set(GSL_INCLUDE_DIRS ${GSL_INCLUDE_DIR} )
+
+if (GSL_FOUND)
+  include(CheckLibraryExists)
+  #adding MATH_LIBRARIES here to allow static libs, this does not harm us as we are anyway using it
+  check_library_exists("${GSL_LIBRARIES};${MATH_LIBRARIES}" gsl_linalg_QR_decomp "" FOUND_QR_DECOMP)
+  if(NOT FOUND_QR_DECOMP)
+    #Some distributions like OpenSUSE need cblas in the linker flags, too
+    find_library(GSLCBLAS_LIBRARY NAMES gslcblas cblas HINTS ${PC_GSL_LIBRARY_DIRS} )
+    find_package_handle_standard_args(GSLCBLAS DEFAULT_MSG GSLCBLAS_LIBRARY)
+    if (GSLCBLAS_FOUND)
+      check_library_exists("${GSLCBLAS_LIBRARY};${MATH_LIBRARIES}" cblas_dsyrk "" FOUND_DSYRK)
+      if(NOT FOUND_DSYRK)
+        message(FATAL_ERROR "Could not find cblas_dsyrk in ${GSLCBLAS_LIBRARY}, take a look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. If you are using a static lib (.a) make sure you have specified all dependencies of libcblas in GSLCBLAS_LIBRARY by hand (i.e. -DGSLCBLAS_LIBRARY='/path/to/libcblas.so;/path/to/libm.so')! If your gsl was build against an different version of cblas, specify it in GSLCBLAS_LIBRARY")
+      endif(NOT FOUND_DSYRK)
+      set(GSL_LIBRARIES "${GSL_LIBRARY};${GSLCBLAS_LIBRARY}")
+      check_library_exists("${GSL_LIBRARIES};${MATH_LIBRARIES}" gsl_linalg_QR_lssolve "" FOUND_QR_DECOMP_AGAIN)
+    endif(GSLCBLAS_FOUND)
+  endif(NOT FOUND_QR_DECOMP)
+  if(NOT FOUND_QR_DECOMP AND NOT FOUND_QR_DECOMP_AGAIN)
+      message(FATAL_ERROR "Could not find gsl_linalg_QR_decompx in ${GSL_LIBRARY}, take a look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong.  If you are using a static lib (.a) make sure you have specified all dependencies of libgsl in GSL_LIBRARY by hand (i.e. -DGSL_LIBRARY='/path/to/libgsl.so;/path/to/libm.so') !")
+  endif(NOT FOUND_QR_DECOMP AND NOT FOUND_QR_DECOMP_AGAIN)
+endif (GSL_FOUND)
+
+mark_as_advanced(GSL_INCLUDE_DIR GSL_LIBRARY)

cxx_tests/cmake/FindGTEST.cmake

+if(DEFINED ENV{GTEST_ROOT})
+    set(GTEST_ROOT "$ENV{GTEST_ROOT}")
+    message("-- GTEST_ROOT is set: ${GTEST_ROOT}")
+else()
+    message(FATAL_ERROR "-- Note: GTEST_ROOT not set.")
+endif()
+message("-- GTEST_ROOT is set: ${GTEST_ROOT}")
+set(GTEST_LIBRARIES "${GTEST_ROOT}/lib/libgtest_main.a" "${GTEST_ROOT}/lib/libgtest.a")
+set(GTEST_INCLUDE_DIRS "${GTEST_ROOT}/include")
+include_directories(${GTEST_INCLUDE_DIRS})
+

cxx_tests/cmake/FindMKL.cmake

+# CMake script to detect Intel(R) Math Kernel Library (MKL)
+#
+# This will try to find Intel MKL libraries, and include path by automatic
+# search through typical install locations and if failed it will
+# examine MKLROOT environment variable.
+# Note, MKLROOT is not set by IPP installer, it should be set manually.
+#
+# Usage example:
+#   set(MKL_USE_STATIC_LIBS ON)
+#   find_package(MKL)
+#   if (MKL_FOUND)
+#      include_directories(${MKL_INCLUDE_DIRS})
+#      add_executable(foo foo.cc)
+#      target_link_libraries(foo ${MKL_LIBRARIES})
+#   endif()
+#
+# Variables used by this module, they can change the default behaviour and
+# need to be set before calling find_package:
+#
+#   MKL_ADDITIONAL_VERSIONS      A list of version numbers to use for searching
+#                                the MKL include directory.
+#
+#   MKL_USE_STATIC_LIBS          Can be set to ON to force the use of the static
+#                                boost libraries. Defaults to OFF.
+#
+#   MKL_FIND_DEBUG               Set this to TRUE to enable debugging output
+#                                of FindMKL.cmake if you are having problems.
+#
+# On return this will define:
+#   MKL_FOUND                   Indicates whether MKL was found (True/False)
+#   MKL_INCLUDE_DIRS            MKL include folder
+#   MKL_LIBRARY_DIRS            MKL libraries folder
+#   MKL_LIBRARIES               MKL libraries names
+#
+# NOTE: this script has only been tested with Intel(R) Parallel Studio XE 2011
+# and may need changes for compatibility with older versions.
+#
+# Adapted from OpenCV IPP detection script
+#   https://code.ros.org/trac/opencv/browser/trunk/opencv/OpenCVFindIPP.cmake
+# Many portions taken from FindBoost.cmake
+
+# TODO:
+# - caller needs to link with libiomp5md.lib or /Qopenmp...
+# - runtime DLLs:
+#   <Composer XE directory> -> C:\Program Files\Intel\ComposerXE-2011
+#     redist\ia32\mkl
+#     redist\intel64\mkl
+
+set(_MKL_IA32 FALSE)
+set(_MKL_INTEL64 FALSE)
+if (CMAKE_SIZEOF_VOID_P EQUAL 4)
+    set(_MKL_IA32 TRUE)
+elseif (CMAKE_SIZEOF_VOID_P EQUAL 8)
+    set(_MKL_INTEL64 TRUE)
+else()
+    message(FATAL_ERROR "Unsupported 'void *' size (${SIZEOF_VOID_P})")
+endif()
+
+# Versions should be listed is decreasing order of preference
+set(_MKL_TEST_VERSIONS ${MKL_ADDITIONAL_VERSIONS}
+    "2011"
+    # alternative form: "2011.xxx.y"
+    # (y is the release-update number and xxx is the package number)
+)
+
+set(MKL_FIND_QUIETLY true)
+if (MKL_FIND_VERSION AND NOT MKL_FIND_QUIETLY)
+    message(WARNING "Requesting a specific version of Intel(R) MKL is not supported")
+endif()
+
+# Use environment variables from Intel build scripts, if available
+if (NOT MKL_ROOT AND NOT $ENV{MKLROOT} STREQUAL "")
+  set(MKL_ROOT $ENV{MKLROOT})
+endif()
+
+if (MKL_ROOT)
+  file(TO_CMAKE_PATH ${MKL_ROOT} MKL_ROOT)
+endif()
+
+if (NOT INTEL_ROOT AND NOT $ENV{INTELROOT} STREQUAL "")
+  set(INTEL_ROOT $ENV{INTELROOT})
+endif()
+
+if (INTEL_ROOT)
+  file(TO_CMAKE_PATH ${INTEL_ROOT} INTEL_ROOT)
+endif()
+
+if (MKL_FIND_DEBUG)
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "_MKL_TEST_VERSIONS = ${_MKL_TEST_VERSIONS}")
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "MKL_ADDITIONAL_VERSIONS = ${MKL_ADDITIONAL_VERSIONS}")
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "MKL_USE_STATIC_LIBS = ${MKL_USE_STATIC_LIBS}")
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "MKL_ROOT = ${MKL_ROOT}")
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "INTEL_ROOT = ${INTEL_ROOT}")
+endif()
+
+# Find MKL include directory
+
+set(_MKL_ROOT_SEARCH_DIRS
+  ${MKL_ROOT}
+)
+
+foreach (_MKL_VER ${_MKL_TEST_VERSIONS})
+    if (WIN32)
+        list(APPEND _MKL_ROOT_SEARCH_DIRS "$ENV{ProgramFiles}/Intel/Composer XE/mkl")
+    else()
+        list(APPEND _MKL_ROOT_SEARCH_DIRS "/opt/intel/composerxe-${_MKL_VER}/mkl")
+    endif()
+endforeach()
+
+if (MKL_FIND_DEBUG)
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "_MKL_ROOT_SEARCH_DIRS = ${_MKL_ROOT_SEARCH_DIRS}")
+endif()
+
+find_path(MKL_INCLUDE_DIR
+    NAMES mkl.h
+    PATHS ${_MKL_ROOT_SEARCH_DIRS}
+    PATH_SUFFIXES include
+    DOC "The path to Intel(R) MKL header files"
+)
+
+if (MKL_INCLUDE_DIR)
+    if (MKL_FIND_DEBUG)
+        message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                       "location of mkl.h: ${MKL_INCLUDE_DIR}/mkl.h")
+    endif()
+else()
+    if (MKL_FIND_DEBUG)
+        message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                       "unable to find Intel(R) MKL header files. Please set MKLROOT"
+                       " to the root directory containing MKL.")
+    endif()
+endif()
+
+# Find MKL library directory
+
+set(_INTEL_LIBRARY_DIR_SUFFIXES "lib")
+if (_MKL_IA32)
+    list(APPEND _INTEL_LIBRARY_DIR_SUFFIXES "lib/ia32")
+elseif (_MKL_INTEL64)
+    list(APPEND _INTEL_LIBRARY_DIR_SUFFIXES "lib/intel64")
+else()
+    message(FATAL_ERROR "unreachable")
+endif()
+
+set(_MKL_LIBRARY_SEARCH_DIRS ${_MKL_ROOT_SEARCH_DIRS})
+if (MKL_INCLUDE_DIR)
+    list(APPEND _MKL_LIBRARY_SEARCH_DIRS "${MKL_INCLUDE_DIR}/..")
+endif()
+
+if (MKL_FIND_DEBUG)
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "_INTEL_LIBRARY_DIR_SUFFIXES = ${_INTEL_LIBRARY_DIR_SUFFIXES}")
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "_MKL_LIBRARY_SEARCH_DIRS = ${_MKL_LIBRARY_SEARCH_DIRS}")
+endif()
+
+set(MKL_LIB_PREFIX "mkl_")
+if (MKL_USE_STATIC_LIBS)
+    if (_MKL_IA32)
+        if (WIN32)
+            set(_MKL_LIBRARIES intel_c)
+        else()
+            set(_MKL_LIBRARIES intel)
+        endif()
+    elseif (_MKL_INTEL64)
+        set(_MKL_LIBRARIES intel_lp64)
+    else()
+        message(FATAL_ERROR "unreachable")
+    endif()
+
+    list(APPEND _MKL_LIBRARIES intel_thread)
+    list(APPEND _MKL_LIBRARIES core)
+else()
+    set(_MKL_LIBRARIES rt)
+endif()
+
+set(_MKL_MISSING_LIBRARIES "")
+set(MKL_LIBRARIES "")
+set(MKL_LIBRARY_DIRS "")
+# Find MKL libraries
+foreach (_MKL_LIB_RAW ${_MKL_LIBRARIES})
+    set(_MKL_LIB ${MKL_LIB_PREFIX}${_MKL_LIB_RAW})
+    string(TOUPPER ${_MKL_LIB} _MKL_LIB_UPPER)
+
+    find_library(${_MKL_LIB_UPPER}_LIBRARY
+        NAMES ${_MKL_LIB}
+        PATHS ${_MKL_LIBRARY_SEARCH_DIRS}
+        PATH_SUFFIXES ${_INTEL_LIBRARY_DIR_SUFFIXES}
+        DOC "The path to Intel(R) MKL ${_MKL_LIB_RAW} library"
+    )
+    mark_as_advanced(${_MKL_LIB_UPPER}_LIBRARY)
+
+    if (NOT ${_MKL_LIB_UPPER}_LIBRARY)
+        list(APPEND _MKL_MISSING_LIBRARIES ${_MKL_LIB})
+    else()
+        list(APPEND MKL_LIBRARIES ${${_MKL_LIB_UPPER}_LIBRARY})
+        if (MKL_FIND_DEBUG)
+            message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                           "Found ${_MKL_LIB}: ${${_MKL_LIB_UPPER}_LIBRARY}")
+        endif()
+
+        get_filename_component(_MKL_LIB_PATH "${${_MKL_LIB_UPPER}_LIBRARY}" PATH)
+        list(APPEND MKL_LIBRARY_DIRS ${_MKL_LIB_PATH})
+    endif()
+endforeach()
+
+## Find OpenMP, pthread and math libraries
+
+set(_INTEL_LIBRARY_SEARCH_DIRS
+  ${INTEL_ROOT}
+  ${INTEL_ROOT}/compiler
+)
+
+foreach(_MKL_DIR ${_MKL_ROOT_SEARCH_DIRS})
+    list(APPEND _INTEL_LIBRARY_SEARCH_DIRS "${_MKL_DIR}/..")
+    list(APPEND _INTEL_LIBRARY_SEARCH_DIRS "${_MKL_DIR}/../compiler")
+endforeach()
+
+if (MKL_FIND_DEBUG)
+    message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                   "_INTEL_LIBRARY_SEARCH_DIRS = ${_INTEL_LIBRARY_SEARCH_DIRS}")
+endif()
+
+if (NOT WIN32)
+    find_library(PTHREAD_LIBRARY pthread DOC "Path to POSIX threads library")
+endif()
+
+set(_IOMP5_LIB iomp5)
+if (WIN32)
+  if (MKL_USE_STATIC_LIBS)
+      list(APPEND _IOMP5_LIB libiomp5mt.lib)
+  else()
+      list(APPEND _IOMP5_LIB libiomp5md.lib)
+  endif()
+endif()
+
+find_library(IOMP5_LIBRARY
+    NAMES ${_IOMP5_LIB}
+    PATHS ${_INTEL_LIBRARY_SEARCH_DIRS}
+    PATH_SUFFIXES ${_INTEL_LIBRARY_DIR_SUFFIXES}
+    DOC "Path to OpenMP runtime library"
+)
+
+if (NOT IOMP5_LIBRARY)
+    # we could instead fallback to default library (via FindOpenMP.cmake)
+    list(APPEND _MKL_MISSING_LIBRARIES IOMP5)
+else()
+    list(APPEND MKL_LIBRARIES ${IOMP5_LIBRARY})
+    if (MKL_FIND_DEBUG)
+        message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                       "Found IOMP5_LIBRARY: ${IOMP5_LIBRARY}")
+    endif()
+
+    get_filename_component(_MKL_LIB_PATH "${IOMP5_LIBRARY}" PATH)
+    list(APPEND MKL_LIBRARY_DIRS ${_MKL_LIB_PATH})
+endif()
+
+# Optimized math library (optional)
+set(_MATH_LIB imf)  # linked by default with Intel compiler
+if (WIN32)
+  if (MKL_USE_STATIC_LIBS)
+    list(APPEND _MATH_LIB libmmds.lib)  # assumes (/MD) otherwise libmmt.lib (for /MT)
+  else()
+      list(APPEND _MATH_LIB libmmd.lib)
+  endif()
+endif()
+
+find_library(MATH_LIBRARY
+    NAMES ${_MATH_LIB}
+    PATHS ${_INTEL_LIBRARY_SEARCH_DIRS}
+    PATH_SUFFIXES ${_INTEL_LIBRARY_DIR_SUFFIXES}
+    DOC "Path to optimized math library"
+)
+
+if (NOT MATH_LIBRARY)
+    # we could instead fallback to default library (via FindOpenMP.cmake)
+    list(APPEND _MKL_MISSING_LIBRARIES MATH)
+else()
+    list(APPEND MKL_LIBRARIES ${MATH_LIBRARY})
+    if (MKL_FIND_DEBUG)
+        message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                       "Found MATH_LIBRARY: ${MATH_LIBRARY}")
+    endif()
+
+    get_filename_component(_MKL_LIB_PATH "${MATH_LIBRARY}" PATH)
+    list(APPEND MKL_LIBRARY_DIRS ${_MKL_LIB_PATH})
+endif()
+
+# Check all required libraries are available
+list(REMOVE_DUPLICATES MKL_LIBRARY_DIRS)
+
+set(MKL_INCLUDE_DIRS
+    ${MKL_INCLUDE_DIR}
+)
+
+set(MKL_FOUND TRUE)
+if (NOT MKL_INCLUDE_DIR)
+    set(MKL_FOUND FALSE)
+    if (MKL_FIND_DEBUG)
+        message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                       "MKL not found - MKL_INCLUDE_DIR was empty")
+    endif()
+elseif (_MKL_MISSING_LIBRARIES)
+    set(MKL_FOUND FALSE)
+    if (MKL_FIND_DEBUG)
+        message(STATUS "[ ${CMAKE_CURRENT_LIST_FILE}:${CMAKE_CURRENT_LIST_LINE} ] "
+                       "MKL not found - the following libraries are missing: "
+                       "${_MKL_MISSING_LIBRARIES}")
+    endif()
+endif()
+
+if (MKL_FOUND)
+    if (NOT MKL_FIND_QUIETLY OR MKL_FIND_DEBUG)
+        message(STATUS
+            "Intel(R) MKL was found:\n"
+            "  MKL_INCLUDE_DIRS: ${MKL_INCLUDE_DIRS}\n"
+            "  MKL_LIBRARY_DIRS: ${MKL_LIBRARY_DIRS}\n"
+            "  MKL_LIBRARIES: ${MKL_LIBRARIES}"
+        )
+    endif()
+else()
+    if (MKL_FIND_REQUIRED)
+        message(SEND_ERROR "Intel(R) MKL could not be found.")
+    else()
+        message(STATUS "Intel(R) MKL could not be found.")
+    endif()
+endif()
+
+mark_as_advanced(
+    MKL_INCLUDE_DIR
+    MKL_INCLUDE_DIRS
+    MKL_LIBRARY_DIRS
+)

cxx_tests/cmake/FindSOAP.cmake

+if(DEFINED ENV{SOAP_ROOT})
+    set(SOAP_ROOT "$ENV{SOAP_ROOT}")
+    message("-- SOAP_ROOT is set: ${SOAP_ROOT}")
+else()
+    message(FATAL_ERROR "-- Note: SOAP_ROOT not set.")
+endif()
+message("-- SOAP_ROOT is set: ${SOAP_ROOT}")
+set(SOAP_LIBRARIES "${SOAP_ROOT}/soap/_soapxx.so")
+set(SOAP_INCLUDE_DIRS "${SOAP_ROOT}/soap/include")
+include_directories(${SOAP_INCLUDE_DIRS})
+

cxx_tests/gtest.sh

+#! /bin/bash
+
+soap_tests/test.exe
+

cxx_tests/src/CMakeLists.txt

+# COMPILE LIBRARIES
+set(LD_LIBRARIES ${Boost_LIBRARIES} ${PYTHON_LIBRARIES} ${MPI_LIBRARIES} ${SOAP_LIBRARIES} ${GTEST_LIBRARIES})
+
+add_executable(test_functions.exe test_functions.cpp)
+target_link_libraries(test_functions.exe ${LD_LIBRARIES})
+install(TARGETS test_functions.exe DESTINATION ${LOCAL_INSTALL_DIR})
+
+add_executable(test_dylm.exe test_dylm.cpp)
+target_link_libraries(test_dylm.exe ${LD_LIBRARIES})
+install(TARGETS test_dylm.exe DESTINATION ${LOCAL_INSTALL_DIR})
+
+file(GLOB local_sources gtest_*.cpp)
+
+add_executable(test.exe ${local_sources})
+target_link_libraries(test.exe ${LD_LIBRARIES})
+install(TARGETS test.exe DESTINATION ${LOCAL_INSTALL_DIR})
+

cxx_tests/src/gtest_dylm.cpp

+#include <iostream>
+#include <vector>
+#include <boost/format.hpp>
+#include <gtest/gtest.h>
+#include <soap/functions.hpp>
+
+TEST(TestFunctions, PowerExponentZero) {
+    // CAREFUL, THIS CAN LEAD TO NAN'S DEPENDING ON IMPLEMENTATION!
+    double p = pow(0.,0);
+    std::complex<double> q = soap::pow_nnan(std::complex<double>(0.,0.),0);
+    
+    EXPECT_EQ(p, 1);
+    EXPECT_EQ(q, std::complex<double>(1.,0.));
+}
+
+TEST(TestFunctions, GradientYlm) {
+
+    // SETUP
+    std::vector< soap::vec > r_list;    
+    r_list.push_back(soap::vec(2.,0.,0.));
+    r_list.push_back(soap::vec(0.,1.,0.));
+    r_list.push_back(soap::vec(0.,0.,1.));
+    r_list.push_back(soap::vec(std::sqrt(0.5),0.,std::sqrt(0.5)));
+    r_list.push_back(soap::vec(-0.2,0.3,0.7));
+    r_list.push_back(soap::vec(-0.2,-0.4,-0.1));
+
+    std::vector< std::pair<int,int> > lm_list;
+    lm_list.push_back(std::pair<int,int>(1,0));
+    lm_list.push_back(std::pair<int,int>(1,1));
+    lm_list.push_back(std::pair<int,int>(2,0));
+    lm_list.push_back(std::pair<int,int>(2,1));
+    lm_list.push_back(std::pair<int,int>(2,-1));
+    lm_list.push_back(std::pair<int,int>(2,2));
+    lm_list.push_back(std::pair<int,int>(2,-2));
+
+    std::vector<std::complex<double> > results;
+    results.push_back(std::complex<double>(-1.4959138e-17, +0.0000000e+00));
+    results.push_back(std::complex<double>(-0.0000000e+00, +0.0000000e+00));
+    results.push_back(std::complex<double>(+2.4430126e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(-1.8319660e-33, +0.0000000e+00));
+    results.push_back(std::complex<double>(-2.9918275e-17, +0.0000000e+00));
+    results.push_back(std::complex<double>(+4.8860251e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(-0.0000000e+00, +0.0000000e+00));
+    results.push_back(std::complex<double>(+0.0000000e+00, +0.0000000e+00));
+    results.push_back(std::complex<double>(+0.0000000e+00, +0.0000000e+00));
+    results.push_back(std::complex<double>(-2.4430126e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(-0.0000000e+00, +0.0000000e+00));
+    results.push_back(std::complex<double>(+2.4430126e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(+1.4011873e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(-2.1017810e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(+1.3011025e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(-1.0154458e-01, +0.0000000e+00));
+    results.push_back(std::complex<double>(-2.0308916e-01, +0.0000000e+00));
+    results.push_back(std::complex<