Merge pull request #172 from NCAR/55-vector-ordered-rosenbrock

Vector-ordered Rosenbrock Solver

CMakeLists.txt

@@ -30,6 +30,8 @@ option(MUSICA_BUILD_DOCS "Build the documentation" OFF)
 option(MUSICA_ENABLE_MICM "Enable MICM" ON)
 option(MUSICA_ENABLE_TUVX "Enable TUV-x" ON)
 
+set(MUSICA_SET_MICM_VECTOR_MATRIX_SIZE "1" CACHE STRING "Set MICM vector-ordered matrix dimension")
+
 cmake_dependent_option(
   MUSICA_ENABLE_PYTHON_LIBRARY "Adds pybind11, a lightweight header-only library that exposes C++ types in Python and vice versa" OFF "MUSICA_BUILD_C_CXX_INTERFACE" OFF)
 

cmake/dependencies.cmake

@@ -60,6 +60,7 @@ if (MUSICA_ENABLE_MICM AND MUSICA_BUILD_C_CXX_INTERFACE)
   )
   set(MICM_ENABLE_TESTS OFF)
   set(MICM_ENABLE_EXAMPLES OFF)
+  set(MICM_DEFAULT_VECTOR_MATRIX_SIZE ${MUSICA_SET_MICM_VECTOR_MATRIX_SIZE})
 
   FetchContent_MakeAvailable(micm)
 endif()

cmake/test_util.cmake

@@ -43,7 +43,7 @@ function(create_standard_test_cxx)
   add_executable(test_${TEST_NAME} ${TEST_SOURCES})
   target_link_libraries(test_${TEST_NAME} PUBLIC musica::musica GTest::gtest_main)
   if(MUSICA_ENABLE_OPENMP)
-    target_link_libraries(test_${TEST_NAME} PUBLIC OpenMP::OpenMP_CXX OpenMP::OpenMP_Fortran)
+    target_link_libraries(test_${TEST_NAME} PUBLIC OpenMP::OpenMP_CXX)
   endif()
   if(NOT DEFINED TEST_WORKING_DIRECTORY)
     set(TEST_WORKING_DIRECTORY "${CMAKE_BINARY_DIR}")

docker/Dockerfile.fortran-gcc

@@ -1,6 +1,6 @@
 FROM fedora:35
 
-ARG BUILD_TYPE=release
+ARG BUILD_TYPE=Release
 
 RUN dnf -y update \
   && dnf -y install \

docker/Dockerfile.fortran-intel

@@ -51,7 +51,7 @@ COPY . musica
 RUN cd musica \
     && cmake -S . \
              -B build \
-             -D CMAKE_BUILD_TYPE=Release \
+             -D CMAKE_BUILD_TYPE=${BUILD_TYPE} \
     && cd build \
     && make install -j
 
@@ -69,6 +69,4 @@ RUN cd musica/fortran/test/fetch_content_integration \
         -D MUSICA_ENABLE_MEMCHECK=ON \
     && make -j
 
-WORKDIR musica/fortran/test/fetch_content_integration/build
-RUN cp -r /musica/build/_deps/tuvx-src/examples/ .
-RUN cp -r /musica/build/_deps/tuvx-src/data/ .
+WORKDIR musica/fortran/test/fetch_content_integration/build

docker/Dockerfile.memcheck

@@ -1,5 +1,7 @@
 FROM fedora:35
 
+ARG BUILD_TYPE=Debug
+
 RUN dnf -y update \
     && dnf -y install \
         cmake \
@@ -22,7 +24,7 @@ COPY . musica
 RUN cd musica \
     && cmake -S . \
              -B build \
-             -D CMAKE_BUILD_TYPE=Debug \
+             -D CMAKE_BUILD_TYPE=${BUILD_TYPE} \
              -D MUSICA_ENABLE_MEMCHECK=ON \
     && cd build \
     && make install -j 8 

docker/Dockerfile.mpi

@@ -1,5 +1,7 @@
 FROM fedora:35
 
+ARG BUILD_TYPE=Debug
+
 RUN dnf -y update \
     && dnf install -y sudo \
     && adduser test_user \
@@ -38,9 +40,9 @@ RUN sudo chown -R test_user.test_user musica
 RUN cd musica \
     && cmake -S . \
              -B build \
-             -D CMAKE_BUILD_TYPE=debug \
-             -D ENABLE_TESTS=ON \
-             -D ENABLE_MPI=ON \
+             -D CMAKE_BUILD_TYPE=${BUILD_TYPE} \
+             -D MUSICA_ENABLE_TESTS=ON \
+             -D MUSICA_ENABLE_MPI=ON \
              -D CMAKE_Fortran_COMPILER=/usr/lib64/openmpi/bin/mpif90 \
              -D CMAKE_C_COMPILER=/usr/lib64/openmpi/bin/mpicc \
              -D CMAKE_CXX_COMPILER=/usr/lib64/openmpi/bin/mpicxx \

docker/Dockerfile.mpi_openmp

@@ -1,5 +1,7 @@
 FROM fedora:35
 
+ARG BUILD_TYPE=Debug
+
 RUN dnf -y update \
     && dnf install -y sudo \
     && adduser test_user \
@@ -38,10 +40,10 @@ RUN sudo chown -R test_user.test_user musica
 RUN cd musica \
     && cmake -S . \
              -B build \
-             -D CMAKE_BUILD_TYPE=debug \
-             -D ENABLE_MPI=ON \
-             -D ENABLE_OPENMP=ON \
-             -D ENABLE_TESTS=ON \
+             -D CMAKE_BUILD_TYPE=${BUILD_TYPE} \
+             -D MUSICA_ENABLE_MPI=ON \
+             -D MUSICA_ENABLE_OPENMP=ON \
+             -D MUSICA_ENABLE_TESTS=ON \
              -D CMAKE_Fortran_COMPILER=/usr/lib64/openmpi/bin/mpif90 \
              -D CMAKE_C_COMPILER=/usr/lib64/openmpi/bin/mpicc \
              -D CMAKE_CXX_COMPILER=/usr/lib64/openmpi/bin/mpicxx \

docker/Dockerfile.openmp

@@ -1,5 +1,7 @@
 FROM fedora:35
 
+ARG BUILD_TYPE=Debug
+
 RUN dnf -y update \
     && dnf install -y sudo \
     && adduser test_user \
@@ -37,9 +39,9 @@ RUN sudo chown -R test_user.test_user musica
 RUN cd musica \
     && cmake -S . \
              -B build \
-             -D CMAKE_BUILD_TYPE=debug \
-             -D ENABLE_OPENMP:BOOL=TRUE \
-             -D ENABLE_TESTS=ON \
+             -D CMAKE_BUILD_TYPE=${BUILD_TYPE} \
+             -D MUSICA_ENABLE_OPENMP=ON \
+             -D MUSICA_ENABLE_TESTS=ON \
              -D CMAKE_Fortran_COMPILER=/usr/lib64/openmpi/bin/mpif90 \
              -D CMAKE_C_COMPILER=/usr/lib64/openmpi/bin/mpicc \
              -D CMAKE_CXX_COMPILER=/usr/lib64/openmpi/bin/mpic++ \

docker/Dockerfile.python

@@ -1,5 +1,7 @@
 FROM fedora:latest
 
+ARG BUILD_TYPE=Release
+
 RUN dnf -y update \
     && dnf -y install \
         cmake \
@@ -45,7 +47,7 @@ RUN pip install -r requirements.txt
 RUN cd musica \
     && cmake -S . \
              -B build \
-             -D CMAKE_BUILD_TYPE=Release \
+             -D CMAKE_BUILD_TYPE=${BUILD_TYPE} \
              -D MUSICA_ENABLE_PYTHON_LIBRARY=ON \
              -D MUSICA_ENABLE_TUVX=OFF \
     && cd build \

fortran/micm.F90

@@ -10,6 +10,7 @@ module musica_micm
    implicit none
 
    public :: micm_t, solver_stats_t, get_micm_version
+   public :: Rosenbrock, RosenbrockStandardOrder
    private
 
    !> Wrapper for c solver stats
@@ -25,13 +26,22 @@ module musica_micm
       real(c_double)     :: final_time_ = 0._c_double
    end type solver_stats_t_c
 
+   ! We could use Fortran 2023 enum type feature if Fortran 2023 is supported
+   ! https://fortran-lang.discourse.group/t/enumerator-type-in-bind-c-derived-type-best-practice/5947/2
+   enum, bind(c)
+      enumerator :: Rosenbrock              = 1
+      enumerator :: RosenbrockStandardOrder = 2
+   end enum
+
    interface
-      function create_micm_c(config_path, error) bind(C, name="CreateMicm")
+      function create_micm_c(config_path, solver_type, num_grid_cells, error) bind(C, name="CreateMicm")
          use musica_util, only: error_t_c
          import c_ptr, c_int, c_char
-         character(kind=c_char), intent(in)    :: config_path(*)
-         type(error_t_c),        intent(inout) :: error
-         type(c_ptr)                           :: create_micm_c
+         character(kind=c_char), intent(in)     :: config_path(*)
+         integer(kind=c_int), value, intent(in) :: solver_type
+         integer(kind=c_int), value, intent(in) :: num_grid_cells
+         type(error_t_c),        intent(inout)  :: error
+         type(c_ptr)                            :: create_micm_c
       end function create_micm_c
 
       subroutine delete_micm_c(micm, error) bind(C, name="DeleteMicm")
@@ -182,10 +192,12 @@ function get_micm_version() result(value)
       value = string_t(string_c)
    end function get_micm_version
 
-   function constructor(config_path, error)  result( this )
+   function constructor(config_path, solver_type, num_grid_cells, error)  result( this )
       use musica_util, only: error_t_c, error_t, copy_mappings
       type(micm_t), pointer         :: this
       character(len=*), intent(in)  :: config_path
+      integer(c_int), intent(in)    :: solver_type
+      integer(c_int), intent(in)    :: num_grid_cells
       type(error_t), intent(inout)  :: error
       character(len=1, kind=c_char) :: c_config_path(len_trim(config_path)+1)
       integer                       :: n, i
@@ -201,7 +213,7 @@ function constructor(config_path, error)  result( this )
       end do
       c_config_path(n+1) = c_null_char
 
-      this%ptr = create_micm_c(c_config_path, error_c)
+      this%ptr = create_micm_c(c_config_path, solver_type, num_grid_cells, error_c)
       error = error_t(error_c)
       if (.not. error%is_success()) then
          deallocate(this)

fortran/test/fetch_content_integration/test_micm_api.F90

@@ -6,6 +6,7 @@ program test_micm_api
   use, intrinsic :: iso_c_binding
   use, intrinsic :: ieee_arithmetic
   use musica_micm, only: micm_t, solver_stats_t, get_micm_version
+  use musica_micm, only: Rosenbrock, RosenbrockStandardOrder
   use musica_util, only: assert, error_t, mapping_t, string_t
 
 #include "micm/util/error.hpp"
@@ -32,6 +33,8 @@ subroutine test_api()
     real(c_double), dimension(5)  :: concentrations 
     real(c_double), dimension(3)  :: user_defined_reaction_rates 
     character(len=256)            :: config_path
+    integer(c_int)                :: solver_type
+    integer(c_int)                :: num_grid_cells
     character(len=:), allocatable :: string_value
     real(c_double)                :: double_value
     integer(c_int)                :: int_value
@@ -42,21 +45,23 @@ subroutine test_api()
     real(c_double), parameter     :: GAS_CONSTANT = 8.31446261815324_c_double ! J mol-1 K-1
     integer                       :: i
 
+    config_path = "configs/chapman"
+    solver_type = Rosenbrock
+    num_grid_cells = 1
     time_step = 200
     temperature = 272.5
     pressure = 101253.4
     air_density = pressure / ( GAS_CONSTANT * temperature )
     num_concentrations = 5
     concentrations = (/ 0.75, 0.4, 0.8, 0.01, 0.02 /)
-    config_path = "configs/chapman"
     num_user_defined_reaction_rates = 3
     user_defined_reaction_rates = (/ 0.1, 0.2, 0.3 /)
 
     micm_version = get_micm_version()
     print *, "[test micm fort api] MICM version ", micm_version%get_char_array()
 
     write(*,*) "[test micm fort api] Creating MICM solver..."
-    micm => micm_t(config_path, error)
+    micm => micm_t(config_path, solver_type, num_grid_cells, error)
     ASSERT( error%is_success() )
 
     do i = 1, size( micm%species_ordering )
@@ -116,7 +121,7 @@ subroutine test_api()
     ASSERT( error%is_error( MICM_ERROR_CATEGORY_SPECIES, \
                       MICM_SPECIES_ERROR_CODE_PROPERTY_NOT_FOUND ) )
     deallocate( micm )
-    micm => micm_t( "configs/invalid", error )
+    micm => micm_t( "configs/invalid", solver_type, num_grid_cells, error )
     ASSERT( error%is_error( MICM_ERROR_CATEGORY_CONFIGURATION, \
                       MICM_CONFIGURATION_ERROR_CODE_INVALID_FILE_PATH ) )
     ASSERT( .not. associated( micm ) )

fortran/test/fetch_content_integration/test_micm_box_model.F90

@@ -5,6 +5,7 @@ program test_micm_box_model
 
     use musica_util, only: error_t, string_t, mapping_t
     use musica_micm, only: micm_t, solver_stats_t
+    use musica_micm, only: Rosenbrock, RosenbrockStandardOrder
 
     implicit none
 
@@ -15,6 +16,8 @@ program test_micm_box_model
     subroutine box_model()
 
         character(len=256) :: config_path
+        integer(c_int)     :: solver_type
+        integer(c_int)     :: num_grid_cells
 
         real(c_double), parameter :: GAS_CONSTANT = 8.31446261815324_c_double ! J mol-1 K-1
 
@@ -38,6 +41,8 @@ subroutine box_model()
         integer :: i
 
         config_path = "configs/analytical"
+        solver_type = RosenbrockStandardOrder
+        num_grid_cells = 1
 
         time_step = 200
         temperature = 273.0
@@ -47,7 +52,7 @@ subroutine box_model()
         concentrations = (/ 1.0, 1.0, 1.0 /)
 
         write(*,*) "Creating MICM solver..."
-        micm => micm_t(config_path, error)
+        micm => micm_t(config_path, solver_type, num_grid_cells, error)
 
         do i = 1, size( micm%species_ordering )
             associate(the_mapping => micm%species_ordering(i))