Merge branch 'joss' into 'master'

JOSS Submission

See merge request tpurcell/cpp_sisso!33

.gitlab-ci.yml

@@ -16,8 +16,8 @@ build-intel-base:
     - export MKLROOT=/home/runner/intel/oneapi/mkl/latest/
     - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
     - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILE=icc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=ON -DBUILD_PARAMS=OFF -DBUILD_PYTHON=OFF -DCMAKE_INSTALL_PREFIX=../intel_base/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=ON -DBUILD_PARAMS=OFF -DBUILD_PYTHON=OFF -DCMAKE_INSTALL_PREFIX=../intel_base/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -39,8 +39,8 @@ build-intel-py:
     - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
     - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env_intel_py/lib/python3.7/site-packages/
     - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILE=icc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=OFF -DBUILD_PARAMS=OFF -DBUILD_PYTHON=ON -DCMAKE_INSTALL_PREFIX=../intel_py/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=OFF -DBUILD_PARAMS=OFF -DBUILD_PYTHON=ON -DCMAKE_INSTALL_PREFIX=../intel_py/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -60,8 +60,8 @@ build-intel-param:
     - export MKLROOT=/home/runner/intel/oneapi/mkl/latest/
     - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
     - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILE=icc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=OFF -DCMAKE_INSTALL_PREFIX=../intel_param/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=OFF -DCMAKE_INSTALL_PREFIX=../intel_param/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -83,8 +83,8 @@ build-intel-param-py:
     - export LD_LIBRARY_PATH=$I_MPI_ROOT/lib/:$I_MPI_ROOT/lib/release:$MKLROOT/lib/intel64:$INTEL_COMP_ROOT/lib/:$INTEL_COMP_ROOT/compiler/lib/intel64/:$LD_LIBRARY_PATH:$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7
     - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_env_intel_param_py/lib/python3.7/site-packages/
     - export PATH=$INTEL_COMP_ROOT/bin/:$INTEL_COMP_ROOT/bin/intel64:$I_MPI_ROOT/bin:$PATH
-    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILE=icc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=OFF -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON -DCMAKE_INSTALL_PREFIX=../intel_param_py/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=OFF -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON -DCMAKE_INSTALL_PREFIX=../intel_param_py/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -98,6 +98,7 @@ test-intel-pytest-py:
   stage: unit_test
   dependencies:
     - build-intel-py
+  needs: ["build-intel-py"]
   script:
     - source cpp_sisso_env_intel_py/bin/activate
     - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/latest/
@@ -114,6 +115,7 @@ test-intel-pytest-param-py:
   stage: unit_test
   dependencies:
     - build-intel-param-py
+  needs: ["build-intel-param-py"]
   script:
     - source cpp_sisso_env_intel_param_py/bin/activate
     - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/latest/
@@ -130,6 +132,7 @@ test-intel-base-googletest:
   stage: unit_test
   dependencies:
     - build-intel-base
+  needs: ["build-intel-base"]
   script:
     - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/latest/
     - export INTEL_COMP_ROOT=/home/runner/intel/oneapi/compiler/latest/linux/
@@ -145,6 +148,7 @@ test-intel-param-googletest:
   stage: unit_test
   dependencies:
     - build-intel-param
+  needs: ["build-intel-param"]
   script:
     - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/latest/
     - export INTEL_COMP_ROOT=/home/runner/intel/oneapi/compiler/latest/linux/
@@ -160,6 +164,7 @@ test-intel-bin-param:
   stage: bin_test
   dependencies:
     - build-intel-param-py
+  needs: ["build-intel-param-py"]
   script:
     - source cpp_sisso_env_intel_param_py/bin/activate
     - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/latest/
@@ -177,6 +182,7 @@ test-intel-bin-base:
   stage: bin_test
   dependencies:
     - build-intel-py
+  needs: ["build-intel-py"]
   script:
     - source cpp_sisso_env_intel_py/bin/activate
     - export I_MPI_ROOT=/home/runner/intel/oneapi/mpi/latest/
@@ -196,8 +202,8 @@ build-gnu-base:
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
     - mkdir build_gnu_base/
     - cd build_gnu_base/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=ON -DBUILD_PARAMS=OFF -DBUILD_PYTHON=OFF  -DCMAKE_INSTALL_PREFIX=../gnu_base/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=ON -DBUILD_PARAMS=OFF -DBUILD_PYTHON=OFF  -DCMAKE_INSTALL_PREFIX=../gnu_base/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -211,8 +217,8 @@ build-gnu-param:
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
     - mkdir build_gnu_param/
     - cd build_gnu_param/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=OFF  -DCMAKE_INSTALL_PREFIX=../gnu_param/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=OFF  -DCMAKE_INSTALL_PREFIX=../gnu_param/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -229,8 +235,8 @@ build-gnu-py:
     - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_gnu_py_env/lib/python3.7/site-packages/
     - mkdir build_py/
     - cd build_py/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=OFF -DBUILD_PARAMS=OFF -DBUILD_PYTHON=ON  -DCMAKE_INSTALL_PREFIX=../gnu_py/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=OFF -DBUILD_PARAMS=OFF -DBUILD_PYTHON=ON  -DCMAKE_INSTALL_PREFIX=../gnu_py/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -248,8 +254,8 @@ build-gnu-param-py:
     - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:cpp_sisso_gnu_param_py_env/lib/python3.7/site-packages/
     - mkdir build_param_py/
     - cd build_param_py/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_CXX_FLAGS="-O3" -DBUILD_TESTS=OFF -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON  -DCMAKE_INSTALL_PREFIX=../gnu_param_py/ ../
-    - make
+    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_FLAGS="-O3" -DEXTERNAL_BUILD_N_PROCS=4 -DBUILD_TESTS=OFF -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON  -DCMAKE_INSTALL_PREFIX=../gnu_param_py/ ../
+    - make -j4
     - make install
     - cd ../
   artifacts:
@@ -262,6 +268,7 @@ test-gnu-pytest-py:
   stage: unit_test
   dependencies:
     - build-gnu-py
+  needs: ["build-gnu-py"]
   script:
     - source cpp_sisso_gnu_py_env/bin/activate
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
@@ -274,6 +281,7 @@ test-gnu-pytest-param-py:
   stage: unit_test
   dependencies:
     - build-gnu-param-py
+  needs: ["build-gnu-param-py"]
   script:
     - source cpp_sisso_gnu_param_py_env/bin/activate
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
@@ -286,6 +294,7 @@ test-gnu-base-googletest:
   stage: unit_test
   dependencies:
     - build-gnu-base
+  needs: ["build-gnu-base"]
   script:
     - export OMP_NUM_THREADS=2
     - export OMP_PLACES=cores
@@ -296,6 +305,7 @@ test-gnu-param-googletest:
   stage: unit_test
   dependencies:
     - build-gnu-param
+  needs: ["build-gnu-param"]
   script:
     - export OMP_NUM_THREADS=2
     - export OMP_PLACES=cores
@@ -306,6 +316,7 @@ test-gnu-bin-param:
   stage: bin_test
   dependencies:
     - build-gnu-param-py
+  needs: ["build-gnu-param-py"]
   script:
     - source cpp_sisso_gnu_param_py_env/bin/activate
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
@@ -319,6 +330,7 @@ test-gnu-bin-base:
   stage: bin_test
   dependencies:
     - build-gnu-py
+  needs: ["build-gnu-py"]
   script:
     - source cpp_sisso_gnu_py_env/bin/activate
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7:$LD_LIBRARY_PATH
@@ -337,7 +349,7 @@ build-gnu-gcov:
     - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:`pwd`/cpp_sisso_gnu_gcov_env/lib/python3.7/site-packages/
     - mkdir build_gcov/
     - cd build_gcov/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_BUILD_TYPE="Coverage" -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON  -DCMAKE_INSTALL_PREFIX=../gnu_gcov/ ../
+    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DCMAKE_BUILD_TYPE="Coverage" -DMPIEXEC_EXECUTABLE=/usr/bin/mpiexec -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON  -DCMAKE_INSTALL_PREFIX=../gnu_gcov/ ../
     - make install
     - make coverage
     - cd ../
@@ -357,7 +369,7 @@ build-gnu-lcov:
     - export PYTHONPATH=$HOME/intel/oneapi/intelpython/latest/lib/python3.7/site-packages/:`pwd`/cpp_sisso_gnu_lcov_env/lib/python3.7/site-packages/
     - mkdir build_lcov/
     - cd build_lcov/
-    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILE=gcc -DCMAKE_BUILD_TYPE="Coverage" -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON -DCMAKE_INSTALL_PREFIX=../gnu_lcov/ ../
+    - cmake -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DCMAKE_BUILD_TYPE="Coverage" -DMPIEXEC_EXECUTABLE=/usr/bin/mpiexec -DBUILD_TESTS=ON -DBUILD_PARAMS=ON -DBUILD_PYTHON=ON -DCMAKE_INSTALL_PREFIX=../gnu_lcov/ ../
     - make install
     - make coverage_html
     - cd ../
@@ -372,6 +384,7 @@ pages:
   stage: doc_builds
   dependencies:
     - build-gnu-lcov
+  needs: ["build-gnu-lcov"]
   script:
     - source cpp_sisso_gnu_lcov_env/bin/activate
     - export LD_LIBRARY_PATH=$HOME/intel/oneapi/intelpython/latest/lib/:$HOME/intel/oneapi/intelpython/latest/lib/python3.7/:$LD_LIBRARY_PATH

CMakeLists.txt

@@ -30,6 +30,10 @@ option(BUILD_PYTHON "Whether to compile with python binding support" ON)
 option(BUILD_PARAMS "If true use non-linear parameterization" OFF)
 option(BUILD_TESTS "Whether to compile with python binding support" OFF)
 
+if(NOT ${EXTERNAL_BUILD_N_PROCS})
+    set(EXTERNAL_BUILD_N_PROCS "1")
+endif()
+
 if(BUILD_PARAMS)
     message(STATUS "BUILD_PARAMS True")
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DPARAMETERIZE")
@@ -59,14 +63,15 @@ if(EXTERNAL_BOOST)
     message(STATUS "Using external boost")
     set(EXTERNAL_BOOST TRUE)
 else(EXTERNAL_BOOST)
-    if(NOT DEFINED BOOST_BUILD_N_PROCS)
-        set(BOOST_BUILD_N_PROCS 1 CACHE STRING "Number of processes to use when building Boost")
-    endif()
-    message(STATUS "Building boost wth ${BOOST_BUILD_N_PROCS} process(es)")
+    message(STATUS "Building boost wth ${EXTERNAL_BUILD_N_PROCS} process(es)")
     include( ExternalProject )
     set(EXTERNAL_BOOST FALSE)
 endif()
 
+if(NOT DEFINED EXTERNAL_BUILD_N_PROCS)
+    set(EXTERNAL_BUILD_N_PROCS 1 CACHE STRING "Number of processes to use when building Boost")
+endif()
+
 # Check for FindOpenMP
 find_package(OpenMP REQUIRED)
 if (OPENMP_FOUND)
@@ -134,6 +139,19 @@ if(BUILD_PYTHON)
         OUTPUT_STRIP_TRAILING_WHITESPACE
     )
 
+    execute_process(
+        COMMAND ${PYTHON_EXECUTABLE}
+        -c "import numpy; print(numpy.__version__)"
+        OUTPUT_VARIABLE NUMPY_VERSION
+        OUTPUT_STRIP_TRAILING_WHITESPACE
+    )
+    string(LENGTH "${NUMPY_VERSION}" NPV_LEN)
+    if(NPV_LEN EQUAL "0")
+        message(FATAL_ERROR "numpy must be installed")
+    else()
+        message(STATUS "numpy version ${NUMPY_VERSION} ${NPV_LEN} found")
+    endif()
+
     message(STATUS "PYTHON_LIBDIR = ${PYTHON_LIBDIR}")
     message(STATUS "PYTHON_INSTDIR = ${PYTHON_INSTDIR}")
 
@@ -263,8 +281,8 @@ else(EXTERNAL_BOOST)
         BUILD_IN_SOURCE 1
         CONFIGURE_COMMAND ${Boost_CONFIGURE_COMMAND}
         BUILD_COMMAND
-    	./b2 -j ${BOOST_BUILD_N_PROCS}
-    	INSTALL_COMMAND ./b2 -j ${BOOST_BUILD_N_PROCS} install
+    	./b2 -j ${EXTERNAL_BUILD_N_PROCS}
+    	INSTALL_COMMAND ./b2 -j ${EXTERNAL_BUILD_N_PROCS} install
         INSTALL_DIR ${Boost_INSTALL_DIR}
     )
 
@@ -272,42 +290,11 @@ else(EXTERNAL_BOOST)
     set( Boost_LIBRARY_SUFFIX .so )
     set( Boost_LIBRARY_PREFIX lib )
 
-    add_library( boost::mpi SHARED IMPORTED )
-    set_property( TARGET boost::mpi PROPERTY IMPORTED_LOCATION ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_mpi${Boost_LIBRARY_SUFFIX} )
-    set_property( TARGET boost::mpi PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${Boost_INCLUDE_DIRS} )
-    add_dependencies(boost::mpi  external_boost)
-
-    add_library( boost::serialization SHARED IMPORTED )
-    set_property( TARGET boost::serialization PROPERTY IMPORTED_LOCATION ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_serialization${Boost_LIBRARY_SUFFIX} )
-    set_property( TARGET boost::serialization PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${Boost_INCLUDE_DIRS} )
-    add_dependencies(boost::serialization  external_boost)
-
-    add_library( boost::system SHARED IMPORTED )
-    set_property( TARGET boost::system PROPERTY IMPORTED_LOCATION ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_system${Boost_LIBRARY_SUFFIX} )
-    set_property( TARGET boost::system PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${Boost_INCLUDE_DIRS} )
-    add_dependencies(boost::system  external_boost)
-
-    add_library( boost::filesystem SHARED IMPORTED )
-    set_property( TARGET boost::filesystem PROPERTY IMPORTED_LOCATION ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_filesystem${Boost_LIBRARY_SUFFIX} )
-    set_property( TARGET boost::filesystem PROPERTY INTERFACE_LINK_LIBRARIES boost::system )
-    set_property( TARGET boost::filesystem PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${Boost_INCLUDE_DIRS} )
-    add_dependencies(boost::filesystem  external_boost)
-
     set(Boost_LIBRARIES ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_mpi${Boost_LIBRARY_SUFFIX})
     list(APPEND Boost_LIBRARIES ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_serialization${Boost_LIBRARY_SUFFIX})
     list(APPEND Boost_LIBRARIES ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_system${Boost_LIBRARY_SUFFIX})
     list(APPEND Boost_LIBRARIES ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_filesystem${Boost_LIBRARY_SUFFIX})
     if(BUILD_PYTHON)
-        add_library( boost::python${BOOST_PYTHON_VERSION} SHARED IMPORTED )
-        set_property( TARGET boost::python${BOOST_PYTHON_VERSION} PROPERTY IMPORTED_LOCATION ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_python${BOOST_PYTHON_VERSION}${Boost_LIBRARY_SUFFIX} )
-        set_property( TARGET boost::python${BOOST_PYTHON_VERSION} PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${Boost_INCLUDE_DIRS} )
-        add_dependencies(boost::python${BOOST_PYTHON_VERSION}  external_boost)
-
-        add_library( boost::numpy${BOOST_PYTHON_VERSION} SHARED IMPORTED )
-        set_property( TARGET boost::numpy${BOOST_PYTHON_VERSION} PROPERTY IMPORTED_LOCATION ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_numpy${BOOST_PYTHON_VERSION}${Boost_LIBRARY_SUFFIX} )
-        set_property( TARGET boost::numpy${BOOST_PYTHON_VERSION} PROPERTY INTERFACE_LINK_LIBRARIES boost::system )
-        set_property( TARGET boost::numpy${BOOST_PYTHON_VERSION} PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${Boost_INCLUDE_DIRS} )
-        add_dependencies(boost::numpy${BOOST_PYTHON_VERSION}  external_boost)
         set(Boost_PYTHON_LIBRARIES ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_python${BOOST_PYTHON_VERSION}${Boost_LIBRARY_SUFFIX})
         list(APPEND Boost_PYTHON_LIBRARIES ${Boost_LIBRARY_DIRS}/${Boost_LIBRARY_PREFIX}boost_numpy${BOOST_PYTHON_VERSION}${Boost_LIBRARY_SUFFIX})
     endif()
@@ -390,8 +377,8 @@ message(STATUS "COIN_CLP_BLAS_LAPACK_LIBS = ${COIN_CLP_BLAS_LAPACK_LIBS}")
 set(COIN_CLP_CONFIGURE_COMMAND bash ${CMAKE_CURRENT_LIST_DIR}/cmake/coin-Clp/clp_configure.sh ${COIN_CLP_INSTALL_DIR} ${COIN_CLP_BLAS_LAPACK_LIBS} ${COIN_CLP_CXX} ${COIN_CLP_LIBRARY_DIRS}  "${COIN_UTILS_LIBRARY_DIRS}/libCoinUtils.so" ${COIN_UTILS_INCLUDE_DIRS})
 set(COIN_UTILS_CONFIGURE_COMMAND bash ${CMAKE_CURRENT_LIST_DIR}/cmake/CoinUtils/coin_utils_configure.sh ${COIN_UTILS_INSTALL_DIR} ${COIN_CLP_BLAS_LAPACK_LIBS} ${COIN_CLP_CXX} ${COIN_CLP_LIBRARY_DIRS})
 
-set(COIN_UTILS_MAKE_INSTALL_COMMAND bash ${CMAKE_CURRENT_LIST_DIR}/cmake/CoinUtils/coin_utils_make_install.sh ${COIN_UTILS_LIBRARY_DIRS}/libCoinUtils.so)
-set(COIN_CLP_MAKE_INSTALL_COMMAND bash ${CMAKE_CURRENT_LIST_DIR}/cmake/coin-Clp/clp_make_install.sh ${COIN_CLP_LIBRARY_DIRS}/libClp.so)
+set(COIN_UTILS_MAKE_INSTALL_COMMAND bash ${CMAKE_CURRENT_LIST_DIR}/cmake/CoinUtils/coin_utils_make_install.sh ${COIN_UTILS_LIBRARY_DIRS}/libCoinUtils.so ${COIN_UTILS_INCLUDE_DIRS})
+set(COIN_CLP_MAKE_INSTALL_COMMAND bash ${CMAKE_CURRENT_LIST_DIR}/cmake/coin-Clp/clp_make_install.sh ${COIN_CLP_LIBRARY_DIRS}/libClp.so ${COIN_CLP_INCLUDE_DIRS})
 
 ExternalProject_Add(
     external_CoinUtils
@@ -399,7 +386,7 @@ ExternalProject_Add(
     GIT_REPOSITORY "https://github.com/coin-or/CoinUtils.git"
     GIT_TAG "releases/2.11.4"
     CONFIGURE_COMMAND "${COIN_UTILS_CONFIGURE_COMMAND}"
-    BUILD_COMMAND make -j ${BOOST_BUILD_N_PROCS}
+    BUILD_COMMAND make -j ${EXTERNAL_BUILD_N_PROCS}
     INSTALL_COMMAND "${COIN_UTILS_MAKE_INSTALL_COMMAND}"
     BINARY_DIR "${COIN_UTILS_BUILD_DIR}"
     INSTALL_DIR "${COIN_UTILS_INSTALL_DIR}"
@@ -411,12 +398,12 @@ ExternalProject_Add(
     GIT_REPOSITORY "https://github.com/coin-or/Clp.git"
     GIT_TAG "releases/1.17.6"
     CONFIGURE_COMMAND "${COIN_CLP_CONFIGURE_COMMAND}"
-    BUILD_COMMAND make -j ${BOOST_BUILD_N_PROCS}
+    BUILD_COMMAND make -j ${EXTERNAL_BUILD_N_PROCS}
     INSTALL_COMMAND ${COIN_CLP_MAKE_INSTALL_COMMAND}
     BINARY_DIR "${COIN_CLP_BUILD_DIR}"
     INSTALL_DIR "${COIN_CLP_INSTALL_DIR}"
 )
-add_dependencies(external_Clp external_CoinUtils)
+ExternalProject_Add_StepDependencies(external_Clp build external_CoinUtils)
 
 set(COIN_CLP_LIBRARIES "${COIN_CLP_LIBRARY_DIRS}/libClp.so;${COIN_CLP_LIBRARY_DIRS}/libCoinUtils.so")
 include_directories(${COIN_CLP_INCLUDE_DIRS})
@@ -524,16 +511,22 @@ if (CMAKE_BUILD_TYPE STREQUAL "Coverage")
             EXECUTABLE make test
             DEPENDENCIES ${COV_DEPS}
             BASE_DIRECTORY "${CMAKE_SOURCE_DIR}/"
-            EXCLUDE "${CMAKE_BINARY_DIR}/" "src/external/*" "src/mpi_interface/*" "/usr/*" "${PYTHON_INCLUDE_PATH}/*" "${MPI_CXX_INCLUDE_DIRS}/*" "src/utils/mkl_*" "tests/*"
+            EXCLUDE "${CMAKE_BINARY_DIR}/" "src/external/*" "/usr/*" "${PYTHON_INCLUDE_PATH}/*" "${MPI_CXX_INCLUDE_DIRS}/*" "src/utils/mkl_*" "tests/*"
         )
         setup_target_for_coverage_gcovr_html(
             NAME "coverage-gcov-html"
             EXECUTABLE make test
             DEPENDENCIES ${COV_DEPS}
             BASE_DIRECTORY "${CMAKE_SOURCE_DIR}/"
-            EXCLUDE "${CMAKE_BINARY_DIR}/" "src/external/*" "src/mpi_interface/*" "/usr/*" "${PYTHON_INCLUDE_PATH}/*" "${MPI_CXX_INCLUDE_DIRS}/*" "src/utils/mkl_*" "tests/*"
+            EXCLUDE "${CMAKE_BINARY_DIR}/" "src/external/*" "/usr/*" "${PYTHON_INCLUDE_PATH}/*" "${MPI_CXX_INCLUDE_DIRS}/*" "src/utils/mkl_*" "tests/*"
         )
     else()
         message(STATUS "Unable to build coverage target for the current compiler ${CMAKE_CXX_COMPILER_ID}")
     endif()
 endif() #CMAKE_BUILD_TYPE STREQUAL "Coverage"
+
+if(${CMAKE_VERSION} VERSION_LESS "3.15")
+    set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES "${CMAKE_INSTALL_PREFIX}/bin/" "${CMAKE_INSTALL_PREFIX}/lib/" "${CMAKE_INSTALL_PREFIX}/tests/"  "${NLOPT_INSTALL_DIR}" "${COIN_UTILS_INSTALL_DIR}" "${COIN_CLP_INSTALL_DIR}" "${GTEST_INSTALL_DIR}" "${FMT_INSTALL_DIR}")
+else()
+    set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_CLEAN_FILES "${CMAKE_INSTALL_PREFIX}/bin/" "${CMAKE_INSTALL_PREFIX}/lib/" "${CMAKE_INSTALL_PREFIX}/tests/"  "${NLOPT_INSTALL_DIR}" "${COIN_UTILS_INSTALL_DIR}" "${COIN_CLP_INSTALL_DIR}" "${GTEST_INSTALL_DIR}" "${FMT_INSTALL_DIR}")
+endif()

cmake/CoinUtils/coin_utils_make_install.sh

 #! /usr/bin/bash
-if [ ! -f $1 ]; then make install; fi
+if [ ! -f $1 ] || [ ! -d $2 ]; then make install; fi

cmake/coin-Clp/clp_make_install.sh

 #! /usr/bin/bash
-if [ ! -f $1 ]; then make install; fi
+if [ ! -f $1 ] || [ ! -d $2 ]; then make install; fi

codemeta.json

+{
+  "@context": "https://raw.githubusercontent.com/codemeta/codemeta/master/codemeta.jsonld",
+  "@type": "Code",
+  "author": [
+    {
+      "@id": "http://orcid.org/0000-0003-4564-7206",
+      "@type": "Person",
+      "email": "purcell@fhi-berlin.mpg.de",
+      "name": "Thomas A. R. Purcell",
+      "affiliation": "Fritz-Haber-Institute"
+    },
+    {
+      "@id": "http://orcid.org/0000-0001-5099-3029",
+      "@type": "Person",
+      "email": "luca@fhi-berlin.mpg.de",
+      "name": "Luca M. Ghiringhelli",
+      "affiliation": "Fritz-Haber-Institute"
+    },
+    {
+      "@id": "http://orcid.org/0000-0003-0635-8364",
+      "@type": "Person",
+      "email": "christian.carbogno@fhi-berlin.mpg.de",
+      "name": "Christian Carbogno",
+      "affiliation": "Fritz-Haber-Institute"
+    },
+    {
+      "@type": "Person",
+      "email": "scheffler@fhi-berlin.mpg.de",
+      "name": "Matthias Scheffler",
+      "affiliation": "Fritz-Haber-Institute"
+    }
+  ],
+  "identifier": "",
+  "codeRepository": "https://gitlab.com/sissopp_developers/sissopp",
+  "datePublished": "2021-09-02",
+  "dateModified": "2021-09-02",
+  "dateCreated": "2021-09-02",
+  "description": "A C++ implementation of SISSO with python bindings",
+  "keywords": "SISSO, Symbolic Regression, C++, python",
+  "license": "Apache 2.0",
+  "title": "SISSO++",
+  "version": "v1.0.0"
+}

docs/cpp_api/FeatureCreation.rst

@@ -13,6 +13,13 @@ Features
     node
     node_utils
 
+Non-Linearly Optimized Features
+-------------------------------
+.. toctree::
+    :maxdepth: 3
+
+    param_node
+
 Feature Space
 -------------
 .. toctree::

docs/cpp_api/node.rst

@@ -110,89 +110,3 @@ AbsNode
 -------
 .. doxygenfile:: absolute_value.hpp
    :project: SISSO++
-
-AddParamNode
-------------
-.. doxygenfile:: parameterized_add.hpp
-   :project: SISSO++
-
-SubParamNode
-------------
-.. doxygenfile:: parameterized_subtract.hpp
-   :project: SISSO++
-
-AbsDiffParamNode
-----------------
-.. doxygenfile:: parameterized_absolute_difference.hpp
-   :project: SISSO++
-