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https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
4845b14fdc
@ -15,7 +15,7 @@ let print_list () =
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let () =
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Random.self_init ()
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let run slave exe ezfio_file =
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let run slave mpi_command exe ezfio_file =
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(** Check availability of the ports *)
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@ -115,13 +115,17 @@ let run slave exe ezfio_file =
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match Sys.getenv "QP_PREFIX" with
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| Some x -> x^" "
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| None -> ""
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and mpi_command =
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match mpi_command with
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| Some mpirun -> mpirun^" "
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| None -> ""
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and exe =
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match (List.find ~f:(fun (x,_) -> x = exe) executables) with
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| Some (_,x) -> x^" "
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| None -> assert false
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in
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let exit_code =
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match (Sys.command (prefix^exe^ezfio_file)) with
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match (Sys.command (prefix^mpi_command^exe^ezfio_file)) with
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| 0 -> 0
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| i -> (Printf.printf "Program exited with code %d.\n%!" i; i)
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in
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@ -142,6 +146,8 @@ let spec =
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empty
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+> flag "slave" no_arg
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~doc:(" Needed for slave tasks")
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+> flag "mpirun" (optional string)
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~doc:(" mpi launcher with its options")
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+> anon ("executable" %: string)
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+> anon ("ezfio_file" %: string)
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;;
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@ -159,8 +165,8 @@ Executes a Quantum Package binary file among these:\n\n"
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)
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)
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spec
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(fun slave exe ezfio_file () ->
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run slave exe ezfio_file
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(fun slave mpi_command exe ezfio_file () ->
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run slave mpi_command exe ezfio_file
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)
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|> Command.run ~version: Git.sha1 ~build_info: Git.message
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@ -7,6 +7,7 @@ subroutine mpi_bcast_psi()
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integer :: ierr
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IRP_IF MPI
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include 'mpif.h'
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call MPI_BCast(N_states, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCast(N_det, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCast(psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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@ -29,6 +29,7 @@ END_PROVIDER
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PROVIDE MPI_Initialized
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call mpi_comm_size(MPI_COMM_WORLD, MPI_size, ierr)
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if (ierr /= 0) then
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@ -56,6 +57,7 @@ subroutine qp_mpi_finalize()
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implicit none
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PROVIDE MPI_Initialized
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_Finalize(ierr)
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if (ierr /= 0) then
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