mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
Compiles with OCaml 4.13.1
This commit is contained in:
parent
60c0f6216a
commit
6861cea2ac
@ -60,19 +60,14 @@ def main(arguments):
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print("Running tests for %s"%(bats_file))
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print("")
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if arguments["-v"]:
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p = None
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if arguments["TEST"]:
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test = "export TEST=%s ; "%arguments["TEST"]
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else:
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test = ""
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try:
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os.system(test+" python3 bats_to_sh.py "+bats_file+
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os.system(test+" python3 bats_to_sh.py "+bats_file+
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"| bash")
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except:
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if p:
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p.terminate()
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else:
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subprocess.check_call(["bats", bats_file], env=os.environ)
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subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
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4
configure
vendored
4
configure
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@ -281,8 +281,8 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar -zxf qp2-dependencies/bats-v1.1.0.tar.gz
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( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
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tar -zxf qp2-dependencies/bats-v1.7.0.tar.gz
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( cd bats-core-1.7.0/ ; ./install.sh \${QP_ROOT})
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EOF
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else
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
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@ -56,3 +56,7 @@ let string_of_string s = s
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let list_map f l =
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List.rev_map f l
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|> List.rev
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let socket_convert socket =
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((Obj.magic (Obj.repr socket)) : [ `Xsub ] Zmq.Socket.t )
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@ -2,7 +2,7 @@ open Qputils
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open Qptypes
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type ezfio_or_address = EZFIO of string | ADDRESS of string
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type req_or_sub = REQ | SUB
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type req_or_sub = REQ | SUB
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let localport = 42379
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@ -29,7 +29,7 @@ let () =
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end;
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let arg =
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let x =
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let x =
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match Command_line.anon_args () with
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| [x] -> x
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| _ -> begin
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@ -44,7 +44,7 @@ let () =
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in
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let localhost =
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let localhost =
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Lazy.force TaskServer.ip_address
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in
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@ -52,28 +52,28 @@ let () =
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let long_address =
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match arg with
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| ADDRESS x -> x
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| EZFIO x ->
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let ic =
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| EZFIO x ->
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let ic =
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Filename.concat (Qpackage.ezfio_work x) "qp_run_address"
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|> open_in
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in
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let result =
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let result =
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input_line ic
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|> String.trim
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in
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close_in ic;
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result
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in
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let protocol, address, port =
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match String.split_on_char ':' long_address with
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| t :: a :: p :: [] -> t, a, int_of_string p
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| _ -> failwith @@
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| _ -> failwith @@
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Printf.sprintf "%s : Malformed address" long_address
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in
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let zmq_context =
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let zmq_context =
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Zmq.Context.create ()
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in
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@ -105,10 +105,10 @@ let () =
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let create_socket sock_type bind_or_connect addr =
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let socket =
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let socket =
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Zmq.Socket.create zmq_context sock_type
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in
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let () =
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let () =
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try
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bind_or_connect socket addr
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with
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@ -131,37 +131,64 @@ let () =
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Sys.set_signal Sys.sigint handler;
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let new_thread req_or_sub addr_in addr_out =
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let new_thread_req addr_in addr_out =
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let socket_in, socket_out =
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match req_or_sub with
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| REQ ->
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create_socket Zmq.Socket.router Zmq.Socket.bind addr_in,
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create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out
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| SUB ->
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create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
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create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
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in
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if req_or_sub = SUB then
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Zmq.Socket.subscribe socket_in "";
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let action_in =
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match req_or_sub with
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| REQ -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
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| SUB -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
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let action_in =
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fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
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in
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let action_out =
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match req_or_sub with
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| REQ -> (fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
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| SUB -> (fun () -> () )
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let action_out =
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fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in
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in
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let pollitem =
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Zmq.Poll.mask_of
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[| (socket_in, Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |]
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[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
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in
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while !run_status do
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let polling =
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Zmq.Poll.poll ~timeout:1000 pollitem
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in
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match polling with
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| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
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| [| _ ; Some Zmq.Poll.In |] -> action_out ()
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| [| Some Zmq.Poll.In ; _ |] -> action_in ()
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| _ -> ()
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done;
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Zmq.Socket.close socket_in;
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Zmq.Socket.close socket_out;
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in
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let new_thread_sub addr_in addr_out =
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let socket_in, socket_out =
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create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
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create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
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in
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Zmq.Socket.subscribe socket_in "";
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let action_in =
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fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
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in
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let action_out =
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fun () -> ()
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in
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let pollitem =
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Zmq.Poll.mask_of
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[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
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in
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@ -173,8 +200,8 @@ let () =
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match polling with
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| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
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| [| _ ; Some Zmq.Poll.In |] -> action_out ()
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| [| Some Zmq.Poll.In ; _ |] -> action_in ()
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| [| _ ; Some Zmq.Poll.In |] -> action_out ()
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| [| Some Zmq.Poll.In ; _ |] -> action_in ()
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| _ -> ()
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done;
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@ -193,8 +220,8 @@ let () =
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Printf.sprintf "tcp://*:%d" localport
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in
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let f () =
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new_thread REQ addr_in addr_out
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let f () =
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new_thread_req addr_in addr_out
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in
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(Thread.create f) ()
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@ -211,8 +238,8 @@ let () =
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Printf.sprintf "tcp://*:%d" (localport+2)
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in
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let f () =
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new_thread REQ addr_in addr_out
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let f () =
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new_thread_req addr_in addr_out
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in
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(Thread.create f) ()
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in
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@ -227,8 +254,8 @@ let () =
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Printf.sprintf "tcp://*:%d" (localport+1)
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in
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let f () =
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new_thread SUB addr_in addr_out
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let f () =
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new_thread_sub addr_in addr_out
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in
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(Thread.create f) ()
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in
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@ -236,7 +263,7 @@ let () =
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let input_thread =
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let f () =
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let f () =
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let addr_out =
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match arg with
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| EZFIO _ -> None
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@ -248,22 +275,22 @@ let () =
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Printf.sprintf "tcp://*:%d" (localport+9)
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in
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let socket_in =
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let socket_in =
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create_socket Zmq.Socket.rep Zmq.Socket.bind addr_in
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in
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let socket_out =
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match addr_out with
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match addr_out with
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| Some addr_out -> Some (
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create_socket Zmq.Socket.req Zmq.Socket.connect addr_out)
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| None -> None
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in
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let temp_file =
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let temp_file =
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Filename.temp_file "qp_tunnel" ".tar.gz"
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in
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let get_ezfio_filename () =
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let get_ezfio_filename () =
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match arg with
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| EZFIO x -> x
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| ADDRESS _ ->
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@ -277,9 +304,9 @@ let () =
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end
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in
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let get_input () =
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let get_input () =
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match arg with
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| EZFIO x ->
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| EZFIO x ->
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begin
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Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x
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|> Sys.command |> ignore;
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@ -291,11 +318,11 @@ let () =
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in
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ignore @@ Unix.lseek fd 0 Unix.SEEK_SET ;
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let bstr =
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Unix.map_file fd Bigarray.char
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Unix.map_file fd Bigarray.char
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Bigarray.c_layout false [| len |]
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|> Bigarray.array1_of_genarray
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in
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let result =
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let result =
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String.init len (fun i -> bstr.{i}) ;
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in
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Unix.close fd;
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@ -313,7 +340,7 @@ let () =
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end
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in
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let () =
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let () =
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match socket_out with
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| None -> ()
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| Some socket_out ->
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@ -329,7 +356,7 @@ let () =
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| ADDRESS _ ->
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begin
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Printf.printf "Getting input... %!";
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let ezfio_filename =
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let ezfio_filename =
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get_ezfio_filename ()
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in
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Printf.printf "%s%!" ezfio_filename;
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@ -343,7 +370,7 @@ let () =
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|> Sys.command |> ignore ;
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let oc =
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Filename.concat (Qpackage.ezfio_work ezfio_filename) "qp_run_address"
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|> open_out
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|> open_out
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in
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Printf.fprintf oc "tcp://%s:%d\n" localhost localport;
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close_out oc;
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@ -359,9 +386,9 @@ let () =
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let action () =
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match Zmq.Socket.recv socket_in with
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| "get_input" -> get_input ()
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|> Zmq.Socket.send socket_in
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|> Zmq.Socket.send socket_in
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| "get_ezfio_filename" -> get_ezfio_filename ()
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|> Zmq.Socket.send socket_in
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|> Zmq.Socket.send socket_in
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| "test" -> Zmq.Socket.send socket_in "OK"
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| x -> Printf.sprintf "Message '%s' not understood" x
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|> Zmq.Socket.send socket_in
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@ -372,7 +399,7 @@ On remote hosts, create ssh tunnel using:
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ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s &
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Or from this host connect to clients using:
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ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> &
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%!"
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%!"
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(port ) localhost (localport )
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(port+1) localhost (localport+1)
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(port+2) localhost (localport+2)
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@ -392,12 +419,12 @@ Or from this host connect to clients using:
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match polling.(0) with
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| Some Zmq.Poll.In -> action ()
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| None -> ()
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| Some Zmq.Poll.In_out
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| Some Zmq.Poll.In_out
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| Some Zmq.Poll.Out -> ()
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done;
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let () =
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let () =
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match socket_out with
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| Some socket_out -> Zmq.Socket.close socket_out
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| None -> ()
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@ -415,7 +442,7 @@ Or from this host connect to clients using:
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Thread.join ocaml_thread;
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Zmq.Context.terminate zmq_context;
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Printf.printf "qp_tunnel exited properly.\n"
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@ -37,48 +37,48 @@ function run_stoch() {
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qp set_file b2_stretched.ezfio
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qp set determinants n_det_max 10000
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qp set_frozen_core
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run_stoch -49.14104086 0.0001 10000
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run_stoch -49.14097596 0.0001 10000
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}
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@test "NH3" { # 0:00:11
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qp set_file nh3.ezfio
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.24474790 1.e-5 10000
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run -56.24474908 1.e-5 10000
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}
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@test "DHNO" { # 0:00:10
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qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.45901042 1.e-4 10000
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run -130.45904647 1.e-4 10000
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}
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@test "HCO" { # 0:01:16
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qp set_file hco.ezfio
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run_stoch -113.41658256 2.e-3 50000
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run_stoch -113.41448940 2.e-3 50000
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}
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@test "H2O2" { # 0:01:48
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qp set_file h2o2.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run_stoch -151.02317880 2.e-3 100000
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run_stoch -151.02437936 2.e-3 100000
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}
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@test "HBO" { # 0:00:46
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run_stoch -100.22361288 2.e-3 50000
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run_stoch -100.221198108988 2.e-3 50000
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}
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@test "H2O" { # 0:01:05
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[[ -n $TRAVIS ]] && skip
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qp set_file h2o.ezfio
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run_stoch -76.24347962 1.e-4 100000
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run_stoch -76.241332121813 1.e-3 100000
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}
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@test "ClO" { # 0:03:07
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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run_stoch -534.58202840 1.e-3 100000
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run_stoch -534.573564655419 1.e-3 100000
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}
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@test "SO" { # 0:01:49
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|
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@ -41,7 +41,7 @@ subroutine print_extrapolated_energy
|
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enddo
|
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|
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print *, ''
|
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call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
|
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call ezfio_set_fci_energy_extrapolated(extrapolated_energy(min(N_iter,3),1:N_states))
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|
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end subroutine
|
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|
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|
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@ -46,7 +46,7 @@ function test_exe() {
|
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|
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run_only_test() {
|
||||
if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" != "$1" ]]; then
|
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if [[ -z $BATS_TEST_FILENAME ]] ; then
|
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if [[ -z "$BATS_TEST_FILENAME" ]] ; then
|
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exit 0
|
||||
else
|
||||
skip
|
||||
|
||||
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Block a user