Update Cmake

See if pytests will actually work

.gitlab-ci.yml

@@ -7,35 +7,33 @@ stages:
 build-intel:
   stage: build
   script:
-    - module load intel impi mkl cmake anaconda/3/2019.03 mpi4py
+    - module load intel impi cmake anaconda/3/2019.03 mpi4py
     - mkdir build_intel/
     - cd build_intel/
     - python -m venv sisso
     - source sisso/bin/activate
-    - pip install mpi4py mkl numpy scipy pandas pytest
-    - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MKLROOT/lib/intel64/
+    - pip install numpy scipy pandas pytest
     - cmake -C ../cmake/toolchains/intel_py.cmake ../
     - make
     - make install
     - cd ../
     - pytest tests
-  tags: 
+  tags:
     - docker
 
 build-gnu:
   stage: build
   script:
-    - module load gcc impi mkl cmake anaconda/3/2019.03 mpi4py
+    - module load gcc impi cmake anaconda/3/2019.03 mpi4py
     - mkdir build_gcc/
     - cd build_gcc/
     - python -m venv sisso
     - source sisso/bin/activate
-    - pip install mpi4py mkl numpy scipy pandas pytest
-    - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MKLROOT/lib/intel64/
+    - pip install numpy scipy pandas pytest
     - cmake -C ../cmake/toolchains/gnu_py.cmake ../
     - make
     - make install
     - cd ../
     - pytest tests
-  tags: 
+  tags:
     - docker

cmake/toolchains/gnu_py.cmake

@@ -4,4 +4,4 @@
 set(CMAKE_CXX_COMPILER g++ CACHE STRING "")
 set(CMAKE_CXX_FLAGS "-O2" CACHE STRING "")
 set(USE_PYTHON ON CACHE BOOL "")
-#set(EXTERNAL_BOOST ON CACHE BOOL "")
+set(EXTERNAL_BOOST OFF CACHE BOOL "")

src/CMakeLists.txt

@@ -35,7 +35,8 @@ install(TARGETS sisso++ DESTINATION ${CMAKE_CURRENT_LIST_DIR}/../bin/)
 
 if(USE_PYTHON)
     include(${CMAKE_CURRENT_LIST_DIR}/../cmake/TransferDocStrings.cmake)
-    set(CMAKE_INSTALL_RPATH "${Boost_LIBRARY_DIRS};${PYTHON_LIBDIR};${MPI_DIR}")
+    set(CMAKE_INSTALL_RPATH "${Boost_LIBRARY_DIRS};${PYTHON_PREFIX}/lib64/;${MPI_DIR}")
+    message(STATUS "CMAKE_INSTALL_RPATH = ${CMAKE_INSTALL_RPATH}")
     file(GLOB_RECURSE SISSOLIB_SOURCES *.cpp)
     list(REMOVE_ITEM SISSOLIB_SOURCES ${CMAKE_CURRENT_LIST_DIR}/main.cpp)
     list(REMOVE_ITEM SISSOLIB_SOURCES ${CMAKE_CURRENT_LIST_DIR}/python/bindings_docstring_keyed.cpp)