Merge branch 'stage-1.5' into release

dftbplus · Feb 8, 2024 · e6dbe2c · e6dbe2c
2 parents 9f6cfcc + b66aedb
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diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -4,6 +4,22 @@ Change Log
 
 Notable project changes in various releases.
 
+
+1.5
+===
+
+Added
+-----
+
+* mpifx_win allows allocations with 64 bit allocation size parameter
+
+
+Changed
+-------
+
+* mpifx_win is fully standard conforming now (using the F08 MPI-interface)
+
+
 1.4
 ===
 

diff --git a/README.rst b/README.rst
@@ -3,7 +3,7 @@ MpiFx - Modern Fortran Interface for MPI
 ****************************************
 
 The open source library `MpiFx <https://github.com/dftbplus/mpifx>`_ provides
-modern Fortran (Fortran 2003) wrappers around routines of the MPI library to
+modern Fortran (Fortran 2008) wrappers around routines of the MPI library to
 make their use as simple as possible. Currently several data distribution
 routines are covered.
 
@@ -14,14 +14,36 @@ The documentation is included inside the repository, but is also available at
 Installation
 ============
 
+The preferred way of obtaining MpiFx is to install it via the Conda package
+management framework using `Miniconda
+<https://docs.conda.io/en/latest/miniconda.html>`_ or `Anaconda
+<https://www.anaconda.com/products/individual>`_. Make sure to add/enable the
+``conda-forge`` channel in order to be able to access MpiFx, and ensure that the
+``conda-forge`` channel is the first repository to be searched for packages.
+
+We provide both, OpenMPI and MPICH based build variants, choose the one suiting
+your needs. For example, issue ::
+
+  conda install 'mpifx=*=mpi_mpich_*'
+
+or ::
+
+  conda install 'mpifx=*=mpi_openmpi_*'
+
+to get the last stable release of MpiFx for the respective MPI framework.
+
+
+Building from source
+====================
+
 Prerequisites
 -------------
 
 * CMake (version >= 3.16)
 
-* Fortran 2003 compatible Fortran compiler
+* Fortran 2008 compatible Fortran compiler
 
-* MPI-library and wrappers for your compiler
+* MPI-library and wrappers for your compiler supporting the `mpi_f08` interface
 
 * `Fypp preprocessor <https://github.com/aradi/fypp>`_
 
@@ -40,7 +62,7 @@ You can influence the configuration via CMake-variables, which are listed in
 or pass them as command line options at the configuration phase, e.g.::
 
   FC=ifort cmake -B _build -DBUILD_TESTING=NO .
-  
+
 
 Testing
 -------
@@ -61,15 +83,15 @@ CMake build
 * Make sure to add the root folder of the installed library to the
   ``CMAKE_PREFIX_PATH`` environment variable.
 
-* Use ``find_package()`` in `CMakeLists.txt` to locate the library and link 
+* Use ``find_package()`` in `CMakeLists.txt` to locate the library and link
   ``MpiFx::MpiFx`` to every target which relies directly on the library ::
 
     cmake_minimum_required(VERSION 3.16)
-   
+
     project(TestMpiFx LANGUAGES Fortran)
-    
+
     find_package(MpiFx REQUIRED)
-    
+
     add_executable(test_mpifx test_mpifx.f90)
     target_link_libraries(test_mpifx MpiFx::MpiFx)
 

diff --git a/lib/CMakeLists.txt b/lib/CMakeLists.txt
@@ -7,7 +7,6 @@ set(sources-fpp
   mpifx_barrier.fpp
   mpifx_bcast.fpp
   mpifx_comm.fpp
-  mpifx_common.fpp
   mpifx_constants.fpp
   mpifx_finalize.fpp
   mpifx_gather.fpp

diff --git a/lib/meson.build b/lib/meson.build
@@ -9,7 +9,6 @@ sources_fpp = files(
   'mpifx_barrier.fpp',
   'mpifx_bcast.fpp',
   'mpifx_comm.fpp',
-  'mpifx_common.fpp',
   'mpifx_constants.fpp',
   'mpifx_finalize.fpp',
   'mpifx_gather.fpp',

diff --git a/lib/mpifx_abort.fpp b/lib/mpifx_abort.fpp
@@ -1,6 +1,8 @@
 !> Contains wrapper for \c MPI_ABORT.
 module mpifx_abort_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : handle_errorflag
   implicit none
   private
 

diff --git a/lib/mpifx_allgather.fpp b/lib/mpifx_allgather.fpp
@@ -4,7 +4,9 @@
 
 !> Contains wrapper for \c MPI_ALLGATHER
 module mpifx_allgather_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : dp, handle_errorflag, sp
   implicit none
   private
 

diff --git a/lib/mpifx_allgatherv.fpp b/lib/mpifx_allgatherv.fpp
@@ -106,7 +106,9 @@
 
 !> Contains wrapper for \c MPI_allgatherv
 module mpifx_allgatherv_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : dp, handle_errorflag, sp
   implicit none
   private
 

diff --git a/lib/mpifx_allreduce.fpp b/lib/mpifx_allreduce.fpp
@@ -4,7 +4,9 @@
 
 !> Contains wrapper for \c MPI_ALLREDUCE.
 module mpifx_allreduce_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : dp, handle_errorflag, sp
   implicit none
   private
 
@@ -86,7 +88,7 @@ module mpifx_allreduce_module
   !!       write(*, "(I2.2,'-',I3.3,'|',1X,A,3F8.2)") 4, mycomm%rank, &
   !!           & "Obtained result (prod):", resvalr(:)
   !!       call mpifx_finalize()
-  !!       
+  !!
   !!     end program test_allreduceip
   !!
   interface mpifx_allreduceip

diff --git a/lib/mpifx_barrier.fpp b/lib/mpifx_barrier.fpp
@@ -1,8 +1,10 @@
 #:include 'mpifx.fypp'
 
-!> Contains wrapper for \c MPI_BARRIER.  
+!> Contains wrapper for \c MPI_BARRIER.
 module mpifx_barrier_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : handle_errorflag
   implicit none
   private
 
@@ -35,12 +37,12 @@ contains
   subroutine mpifx_barrier(mycomm, error)
     type(mpifx_comm), intent(in) :: mycomm
     integer, intent(out), optional :: error
-    
+
     integer :: error0
-    
+
     call mpi_barrier(mycomm%id, error0)
     call handle_errorflag(error0, "MPI_BARRIER in mpifx_barrier", error)
-    
+
   end subroutine mpifx_barrier
 
 

diff --git a/lib/mpifx_bcast.fpp b/lib/mpifx_bcast.fpp
@@ -4,7 +4,9 @@
 
 !> Contains wrapper for \c MPI_BCAST.
 module mpifx_bcast_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : dp, getoptarg, handle_errorflag, sp
   implicit none
   private
 
@@ -80,7 +82,7 @@ contains
 
 #:enddef mpifx_bcast_template
 
-  
+
 #:for TYPE in TYPES
   #:for RANK in RANKS
 

diff --git a/lib/mpifx_comm.fpp b/lib/mpifx_comm.fpp
@@ -1,7 +1,7 @@
 !> Contains the extended MPI communicator.
 module mpifx_comm_module
   use mpi
-  use mpifx_helper_module
+  use mpifx_helper_module, only : getoptarg, handle_errorflag
   implicit none
   private
 

diff --git a/lib/mpifx_common.fpp b/lib/mpifx_common.fpp
diff --git a/lib/mpifx_constants.fpp b/lib/mpifx_constants.fpp
@@ -10,7 +10,7 @@ module mpifx_constants_module
   public :: MPI_MODE_NOSTORE, MPI_MODE_NOPUT, MPI_MODE_NOPRECEDE, MPI_MODE_NOSUCCEED
   public :: MPI_THREAD_SINGLE, MPI_THREAD_FUNNELED, MPI_THREAD_SERIALIZED, MPI_THREAD_MULTIPLE
   public :: MPI_COMM_TYPE_SHARED
-  public :: MPIFX_UNHANDLED_ERROR, MPIFX_ASSERT_FAILED
+  public :: MPIFX_UNHANDLED_ERROR, MPIFX_ASSERT_FAILED, MPIFX_SIZE_T
 
 
   !> Exit code for errors which were not caught due to missing optional arguments
@@ -19,6 +19,9 @@ module mpifx_constants_module
   !> Exit code for failed assertions
   integer, parameter :: MPIFX_ASSERT_FAILED = 2
 
+  !> Native integer for MPI addresses
+  integer, parameter :: MPIFX_SIZE_T = MPI_ADDRESS_KIND
+
 end module mpifx_constants_module
 
 !> \endcond
diff --git a/lib/mpifx_finalize.fpp b/lib/mpifx_finalize.fpp
@@ -1,6 +1,8 @@
-!> Contains wrapper for \c MPI_FINALIZE.  
+!> Contains wrapper for \c MPI_FINALIZE.
 module mpifx_finalize_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : handle_errorflag
   implicit none
   private
 
@@ -39,5 +41,5 @@ contains
     call handle_errorflag(error0, "Error: mpi_finalize() in mpifx_finalize()", error)
 
   end subroutine mpifx_finalize
-      
+
 end module mpifx_finalize_module
diff --git a/lib/mpifx_gather.fpp b/lib/mpifx_gather.fpp
@@ -4,7 +4,9 @@
 
 !> Contains wrapper for \c MPI_GATHER
 module mpifx_gather_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : dp, getoptarg, handle_errorflag, sp
   implicit none
   private
 
@@ -30,17 +32,17 @@ module mpifx_gather_module
   !!     program test_gather
   !!       use libmpifx_module
   !!       implicit none
-  !!     
+  !!
   !!       type(mpifx_comm) :: mycomm
   !!       integer :: send0
   !!       integer, allocatable :: send1(:)
   !!       integer, allocatable :: recv1(:), recv2(:,:)
   !!       character(100) :: formstr
   !!       character(*), parameter :: label = "(I2.2,'-',I3.3,'|',1X"
-  !!     
+  !!
   !!       call mpifx_init()
   !!       call mycomm%init()
-  !!     
+  !!
   !!       ! I0 -> I1
   !!       send0 = mycomm%rank * 2    ! Arbitrary number to send
   !!       if (mycomm%lead) then
@@ -55,7 +57,7 @@ module mpifx_gather_module
   !!         write(*, *) mycomm%rank, "Recv1 buffer:", recv1(:)
   !!       end if
   !!       deallocate(recv1)
-  !!     
+  !!
   !!       ! I1 -> I1
   !!       allocate(send1(2))
   !!       send1(:) = [ mycomm%rank, mycomm%rank + 1 ]  ! Arbitrary numbers
@@ -70,7 +72,7 @@ module mpifx_gather_module
   !!       if (mycomm%lead) then
   !!         write(*, *) mycomm%rank, "Recv1 buffer:", recv1
   !!       end if
-  !!     
+  !!
   !!       ! I1 -> I2
   !!       send1(:) = [ mycomm%rank, mycomm%rank + 1 ]
   !!       if (mycomm%lead) then
@@ -82,9 +84,9 @@ module mpifx_gather_module
   !!       if (mycomm%lead) then
   !!         write(*, *) mycomm%rank, "Recv2 buffer:", recv2
   !!       end if
-  !!       
+  !!
   !!       call mpifx_finalize()
-  !!       
+  !!
   !!     end program test_gather
   !!
   interface mpifx_gather
@@ -100,7 +102,7 @@ module mpifx_gather_module
   #:endfor
 #:endfor
   end interface mpifx_gather
-  
+
 contains
 
 #:def mpifx_gather_dr0_template(SUFFIX, TYPE, MPITYPE, RANK, HASLENGTH)
@@ -135,7 +137,7 @@ contains
     call mpi_gather(send, ${COUNT}$, ${MPITYPE}$, recv, ${COUNT}$, ${MPITYPE}$, root0,&
         & mycomm%id, error0)
     call handle_errorflag(error0, "MPI_GATHER in mpifx_gather_${SUFFIX}$", error)
-    
+
   end subroutine mpifx_gather_${SUFFIX}$
 
 #:enddef mpifx_gather_dr0_template

diff --git a/lib/mpifx_gatherv.fpp b/lib/mpifx_gatherv.fpp
@@ -131,7 +131,9 @@
 
 !> Contains wrapper for \c MPI_gatherv
 module mpifx_gatherv_module
-  use mpifx_common_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_helper_module, only : dp, handle_errorflag, sp
   implicit none
   private
 

diff --git a/lib/mpifx_get_processor_name.fpp b/lib/mpifx_get_processor_name.fpp
@@ -1,7 +1,7 @@
 !> Contains the extended MPI communicator.
 module mpifx_get_processor_name_module
-  use mpifx_helper_module
   use mpi
+  use mpifx_helper_module, only : handle_errorflag
   implicit none
   private
 

diff --git a/lib/mpifx_helper.fpp b/lib/mpifx_helper.fpp
@@ -6,7 +6,7 @@
 module mpifx_helper_module
   use mpi
   use, intrinsic :: iso_fortran_env, only : stderr => error_unit
-  use mpifx_constants_module
+  use mpifx_constants_module, only : MPIFX_ASSERT_FAILED, MPIFX_UNHANDLED_ERROR
   implicit none
   private
 

diff --git a/lib/mpifx_init.fpp b/lib/mpifx_init.fpp
@@ -1,7 +1,9 @@
 !> Contains wrapper for \c MPI_INIT.
 module mpifx_init_module
-  use mpifx_common_module
-  use mpifx_constants_module
+  use mpi
+  use mpifx_comm_module, only : mpifx_comm
+  use mpifx_constants_module, only : MPIFX_UNHANDLED_ERROR
+  use mpifx_helper_module, only : handle_errorflag
   implicit none
   private