mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 04:33:41 +02:00
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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"| 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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@ -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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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 () -> 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_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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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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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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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_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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@ -194,7 +221,7 @@ let () =
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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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new_thread_req addr_in addr_out
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in
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(Thread.create f) ()
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@ -212,7 +239,7 @@ let () =
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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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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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@ -228,7 +255,7 @@ let () =
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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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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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@ -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 $TRAVIS ]] && skip
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qp set_file clo.ezfio
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run_stoch -534.58202840 1.e-3 100000
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run_stoch -534.573564655419 1.e-3 100000
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}
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@test "SO" { # 0:01:49
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@ -41,7 +41,7 @@ subroutine print_extrapolated_energy
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enddo
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print *, ''
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call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
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call ezfio_set_fci_energy_extrapolated(extrapolated_energy(min(N_iter,3),1:N_states))
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end subroutine
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@ -46,7 +46,7 @@ function test_exe() {
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run_only_test() {
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if [[ "$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
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else
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skip
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