diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 92f69faf49d24b3e1d9c8839cb9f6a35ca918b59..b90c6b2ca458a152c7e53d0886e69ee012279d5b 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -10,9 +10,9 @@ build-intel: - 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 numpy scipy pandas pytest + - conda create -p sisso/ python=3.7 mkl numpy scipy pandas pytest + - export PATH=`pwd`/sisso/bin/:$PATH + - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MKLROOT/lib/intel64/ - cmake -C ../cmake/toolchains/intel_py.cmake ../ - make - make install @@ -24,12 +24,12 @@ build-intel: build-gnu: stage: build script: - - module load gcc impi cmake anaconda/3/2019.03 mpi4py + - module load gcc impi mkl cmake anaconda/3/2019.03 mpi4py - mkdir build_gcc/ - cd build_gcc/ - - python -m venv sisso - - source sisso/bin/activate - - pip install numpy scipy pandas pytest + - conda create -p sisso/ python=3.7 mkl numpy scipy pandas pytest + - export PATH=`pwd`/sisso/bin/:$PATH + - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MKLROOT/lib/intel64/ - cmake -C ../cmake/toolchains/gnu_py.cmake ../ - make - make install diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e63ca18a082d31d609d6fae3d5a63b06891c6abf..93cfa03134f14aab21880c72bdbfbcd81f8e5ff1 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -35,7 +35,7 @@ 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_PREFIX}/lib64/;${MPI_DIR}") + set(CMAKE_INSTALL_RPATH "${Boost_LIBRARY_DIRS};${PYTHON_PREFIX}/lib/;${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) diff --git a/tests/test_sisso.py b/tests/test_sisso.py index e3326a75b45b3ffbd5f2e68f25d39ef3ae9e4289..117a23d713bcfd1f98cd2b5ae5753e7bd77c7e60 100644 --- a/tests/test_sisso.py +++ b/tests/test_sisso.py @@ -24,8 +24,8 @@ def test_sisso(): shutil.rmtree("models/") shutil.rmtree("feature_space/") - assert sisso.models[1][0].rmse < 1e-8 - assert sisso.models[1][0].test_rmse < 1e-8 + assert sisso.models[1][0].rmse < 1e-7 + assert sisso.models[1][0].test_rmse < 1e-7 if __name__ == "__main__":