Merge branch 'gitlab_ci' into 'master'

Update GitLab CI

See merge request !1

.gitlab-ci.yml

-variables:
-  INSTALL_DIR: "/home/gitlab-runner/ci_tmp_elsi"
-
 ### GNU compilers + OpenMPI + Netlib BLAS, LAPACK, ScaLAPACK ###
 gnu:
   script:
     - module use /home/wy29/opt/modulefiles
     - module purge
-    - module load gcc-7.1
     - module load cmake-3.0.2
-    - module load openmpi-4.0.1
+    - module load gcc-7.1
+    - module load intel-mkl-2018.2
     - cat ./toolchains/gnu.cmake
-    - rm -rf build $INSTALL_DIR/gnu_rci
-    - mkdir build $INSTALL_DIR/gnu_rci
+    - rm -rf build
+    - mkdir build
     - cd build
-    - cmake -DCMAKE_TOOLCHAIN_FILE=../toolchains/gnu.cmake -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/gnu_rci ..
-    - make -j8
-    - make install
+    - cmake -DCMAKE_TOOLCHAIN_FILE=../toolchains/gnu.cmake ..
+    - make -j4
+    - ctest --output-on-failure
 
 ### Intel compilers + MPI + MKL ###
 intel:
@@ -24,12 +21,11 @@ intel:
     - module load gcc-7.1
     - module load cmake-3.0.2
     - module load intel-compilers-18.0
-    - module load intel-mpi-2018.2
     - module load intel-mkl-2018.2
     - cat ./toolchains/intel.cmake
-    - rm -rf build $INSTALL_DIR/intel_rci
-    - mkdir build $INSTALL_DIR/intel_rci
+    - rm -rf build
+    - mkdir build
     - cd build
-    - cmake -DCMAKE_TOOLCHAIN_FILE=../toolchains/intel.cmake -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/intel_rci ..
-    - make -j8
-    - make install
+    - cmake -DCMAKE_TOOLCHAIN_FILE=../toolchains/intel.cmake ..
+    - make -j4
+    - ctest --output-on-failure

CMakeLists.txt

@@ -2,7 +2,7 @@
 CMAKE_MINIMUM_REQUIRED(VERSION 3.0 FATAL_ERROR)
 
 ### Project ###
-PROJECT(elsi_rci LANGUAGES Fortran)
+PROJECT(elsi_rci VERSION 0.1.0 LANGUAGES Fortran)
 
 ### CMake modules ###
 LIST(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)

test/CMakeLists.txt

@@ -16,3 +16,16 @@ ADD_EXECUTABLE(elsi_rci_test ${ftest_rci_src})
 TARGET_LINK_LIBRARIES(elsi_rci_test PRIVATE elsi_rci)
 TARGET_LINK_LIBRARIES(elsi_rci_test PRIVATE ${LIBS})
 SET_TARGET_PROPERTIES(elsi_rci_test PROPERTIES LINKER_LANGUAGE Fortran)
+
+SET(h_real "${PROJECT_SOURCE_DIR}/test/matrices/H_real.csc")
+SET(s_real "${PROJECT_SOURCE_DIR}/test/matrices/S_real.csc")
+
+MACRO(test_fortran arg1 arg2 arg3 arg4 arg5 arg6 arg7)
+  ADD_TEST(test_fortran_${arg1}
+    ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/elsi_rci_test
+    ${arg2} ${arg3} ${arg4} ${arg5} ${arg6} ${arg7})
+  SET_TESTS_PROPERTIES(test_fortran_${arg1}
+    PROPERTIES PASS_REGULAR_EXPRESSION "Passed")
+ENDMACRO()
+
+test_fortran(01_davidson e 0 r 1 ${h_real} ${s_real})

toolchains/gnu.cmake

 ### Generic GNU ###
 
-SET(CMAKE_Fortran_COMPILER "mpif90" CACHE STRING "MPI Fortran compiler")
+SET(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "Fortran compiler")
 SET(CMAKE_Fortran_FLAGS "-O3" CACHE STRING "Fortran flags")
 
-SET(LIB_PATHS "/opt/intel/mkl/lib/intel64;/home/wy29/opt/lapack-3.8.0" CACHE STRING "External library paths")
-SET(LIBS "libmkl_intel_lp64.a;libmkl_sequential.a;libmkl_core.a;liblapack.a;librefblas.a" CACHE STRING "External libraries")
+SET(LIB_PATHS "$ENV{MKLROOT}/lib/intel64" CACHE STRING "External library paths")
+SET(LIBS "mkl_intel_lp64 mkl_sequential mkl_core" CACHE STRING "External libraries")

toolchains/intel.cmake

 ### Generic Intel ###
 
-SET(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "MPI Fortran compiler")
+SET(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "Fortran compiler")
 SET(CMAKE_Fortran_FLAGS "-g -heap-arrays -O3 -xAVX -fp-model precise" CACHE STRING "Fortran flags")
 
-SET(LIB_PATHS "/opt/intel/mkl/lib/intel64" CACHE STRING "External library paths")
+SET(LIB_PATHS "$ENV{MKLROOT}/lib/intel64" CACHE STRING "External library paths")
 SET(LIBS "mkl_intel_lp64 mkl_sequential mkl_core" CACHE STRING "External libraries")