LCPQ/qp2
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Compiles with OCaml 4.13.1

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This commit is contained in:
Anthony Scemama 2022-06-08 11:08:53 +02:00
parent 60c0f6216a
commit 6861cea2ac
8 changed files with 102 additions and 76 deletions
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9
bin/qp_test
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@ -60,19 +60,14 @@ def main(arguments):
print("Running tests for %s"%(bats_file)) print("Running tests for %s"%(bats_file))
print("") print("")
if arguments["-v"]: if arguments["-v"]:
p = None
if arguments["TEST"]: if arguments["TEST"]:
test = "export TEST=%s ; "%arguments["TEST"] test = "export TEST=%s ; "%arguments["TEST"]
else: else:
test = "" test = ""
try: os.system(test+" python3 bats_to_sh.py "+bats_file+
os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash") "| bash")
except:
if p:
p.terminate()
else: else:
subprocess.check_call(["bats", bats_file], env=os.environ) subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)

4
configure vendored
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@ -281,8 +281,8 @@ EOF
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar -zxf qp2-dependencies/bats-v1.1.0.tar.gz tar -zxf qp2-dependencies/bats-v1.7.0.tar.gz
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT}) ( cd bats-core-1.7.0/ ; ./install.sh \${QP_ROOT})
EOF EOF
else else

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 Subproject commit 242151e03d1d6bf042387226431d82d35845686a

4
ocaml/Qputils.ml
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@ -56,3 +56,7 @@ let string_of_string s = s
let list_map f l = let list_map f l =
List.rev_map f l List.rev_map f l
|> List.rev |> List.rev
let socket_convert socket =
((Obj.magic (Obj.repr socket)) : [ `Xsub ] Zmq.Socket.t )

139
ocaml/qp_tunnel.ml
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@ -2,7 +2,7 @@ open Qputils
open Qptypes open Qptypes
type ezfio_or_address = EZFIO of string | ADDRESS of string type ezfio_or_address = EZFIO of string | ADDRESS of string
type req_or_sub = REQ | SUB type req_or_sub = REQ | SUB
let localport = 42379 let localport = 42379
@ -29,7 +29,7 @@ let () =
end; end;
let arg = let arg =
let x = let x =
match Command_line.anon_args () with match Command_line.anon_args () with
| [x] -> x | [x] -> x
| _ -> begin | _ -> begin
@ -44,7 +44,7 @@ let () =
in in
let localhost = let localhost =
Lazy.force TaskServer.ip_address Lazy.force TaskServer.ip_address
in in
@ -52,28 +52,28 @@ let () =
let long_address = let long_address =
match arg with match arg with
| ADDRESS x -> x | ADDRESS x -> x
| EZFIO x -> | EZFIO x ->
let ic = let ic =
Filename.concat (Qpackage.ezfio_work x) "qp_run_address" Filename.concat (Qpackage.ezfio_work x) "qp_run_address"
|> open_in |> open_in
in in
let result = let result =
input_line ic input_line ic
|> String.trim |> String.trim
in in
close_in ic; close_in ic;
result result
in in
let protocol, address, port = let protocol, address, port =
match String.split_on_char ':' long_address with match String.split_on_char ':' long_address with
| t :: a :: p :: [] -> t, a, int_of_string p | t :: a :: p :: [] -> t, a, int_of_string p
| _ -> failwith @@ | _ -> failwith @@
Printf.sprintf "%s : Malformed address" long_address Printf.sprintf "%s : Malformed address" long_address
in in
let zmq_context = let zmq_context =
Zmq.Context.create () Zmq.Context.create ()
in in
@ -105,10 +105,10 @@ let () =
let create_socket sock_type bind_or_connect addr = let create_socket sock_type bind_or_connect addr =
let socket = let socket =
Zmq.Socket.create zmq_context sock_type Zmq.Socket.create zmq_context sock_type
in in
let () = let () =
try try
bind_or_connect socket addr bind_or_connect socket addr
with with
@ -131,37 +131,64 @@ let () =
Sys.set_signal Sys.sigint handler; Sys.set_signal Sys.sigint handler;
let new_thread req_or_sub addr_in addr_out = let new_thread_req addr_in addr_out =
let socket_in, socket_out = let socket_in, socket_out =
match req_or_sub with
| REQ ->
create_socket Zmq.Socket.router Zmq.Socket.bind addr_in, create_socket Zmq.Socket.router Zmq.Socket.bind addr_in,
create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out
| SUB ->
create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
in in
if req_or_sub = SUB then
Zmq.Socket.subscribe socket_in "";
let action_in =
fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
let action_in =
match req_or_sub with
| REQ -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
| SUB -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
in in
let action_out = let action_out =
match req_or_sub with fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in
| REQ -> (fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
| SUB -> (fun () -> () )
in in
let pollitem = let pollitem =
Zmq.Poll.mask_of Zmq.Poll.mask_of
[| (socket_in, Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |] [| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
in
while !run_status do
let polling =
Zmq.Poll.poll ~timeout:1000 pollitem
in
match polling with
| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
| [| _ ; Some Zmq.Poll.In |] -> action_out ()
| [| Some Zmq.Poll.In ; _ |] -> action_in ()
| _ -> ()
done;
Zmq.Socket.close socket_in;
Zmq.Socket.close socket_out;
in
let new_thread_sub addr_in addr_out =
let socket_in, socket_out =
create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
in
Zmq.Socket.subscribe socket_in "";
let action_in =
fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
in
let action_out =
fun () -> ()
in
let pollitem =
Zmq.Poll.mask_of
[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
in in
@ -173,8 +200,8 @@ let () =
match polling with match polling with
| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () ) | [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
| [| _ ; Some Zmq.Poll.In |] -> action_out () | [| _ ; Some Zmq.Poll.In |] -> action_out ()
| [| Some Zmq.Poll.In ; _ |] -> action_in () | [| Some Zmq.Poll.In ; _ |] -> action_in ()
| _ -> () | _ -> ()
done; done;
@ -193,8 +220,8 @@ let () =
Printf.sprintf "tcp://*:%d" localport Printf.sprintf "tcp://*:%d" localport
in in
let f () = let f () =
new_thread REQ addr_in addr_out new_thread_req addr_in addr_out
in in
(Thread.create f) () (Thread.create f) ()
@ -211,8 +238,8 @@ let () =
Printf.sprintf "tcp://*:%d" (localport+2) Printf.sprintf "tcp://*:%d" (localport+2)
in in
let f () = let f () =
new_thread REQ addr_in addr_out new_thread_req addr_in addr_out
in in
(Thread.create f) () (Thread.create f) ()
in in
@ -227,8 +254,8 @@ let () =
Printf.sprintf "tcp://*:%d" (localport+1) Printf.sprintf "tcp://*:%d" (localport+1)
in in
let f () = let f () =
new_thread SUB addr_in addr_out new_thread_sub addr_in addr_out
in in
(Thread.create f) () (Thread.create f) ()
in in
@ -236,7 +263,7 @@ let () =
let input_thread = let input_thread =
let f () = let f () =
let addr_out = let addr_out =
match arg with match arg with
| EZFIO _ -> None | EZFIO _ -> None
@ -248,22 +275,22 @@ let () =
Printf.sprintf "tcp://*:%d" (localport+9) Printf.sprintf "tcp://*:%d" (localport+9)
in in
let socket_in = let socket_in =
create_socket Zmq.Socket.rep Zmq.Socket.bind addr_in create_socket Zmq.Socket.rep Zmq.Socket.bind addr_in
in in
let socket_out = let socket_out =
match addr_out with match addr_out with
| Some addr_out -> Some ( | Some addr_out -> Some (
create_socket Zmq.Socket.req Zmq.Socket.connect addr_out) create_socket Zmq.Socket.req Zmq.Socket.connect addr_out)
| None -> None | None -> None
in in
let temp_file = let temp_file =
Filename.temp_file "qp_tunnel" ".tar.gz" Filename.temp_file "qp_tunnel" ".tar.gz"
in in
let get_ezfio_filename () = let get_ezfio_filename () =
match arg with match arg with
| EZFIO x -> x | EZFIO x -> x
| ADDRESS _ -> | ADDRESS _ ->
@ -277,9 +304,9 @@ let () =
end end
in in
let get_input () = let get_input () =
match arg with match arg with
| EZFIO x -> | EZFIO x ->
begin begin
Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x
|> Sys.command |> ignore; |> Sys.command |> ignore;
@ -291,11 +318,11 @@ let () =
in in
ignore @@ Unix.lseek fd 0 Unix.SEEK_SET ; ignore @@ Unix.lseek fd 0 Unix.SEEK_SET ;
let bstr = let bstr =
Unix.map_file fd Bigarray.char Unix.map_file fd Bigarray.char
Bigarray.c_layout false [| len |] Bigarray.c_layout false [| len |]
|> Bigarray.array1_of_genarray |> Bigarray.array1_of_genarray
in in
let result = let result =
String.init len (fun i -> bstr.{i}) ; String.init len (fun i -> bstr.{i}) ;
in in
Unix.close fd; Unix.close fd;
@ -313,7 +340,7 @@ let () =
end end
in in
let () = let () =
match socket_out with match socket_out with
| None -> () | None -> ()
| Some socket_out -> | Some socket_out ->
@ -329,7 +356,7 @@ let () =
| ADDRESS _ -> | ADDRESS _ ->
begin begin
Printf.printf "Getting input... %!"; Printf.printf "Getting input... %!";
let ezfio_filename = let ezfio_filename =
get_ezfio_filename () get_ezfio_filename ()
in in
Printf.printf "%s%!" ezfio_filename; Printf.printf "%s%!" ezfio_filename;
@ -343,7 +370,7 @@ let () =
|> Sys.command |> ignore ; |> Sys.command |> ignore ;
let oc = let oc =
Filename.concat (Qpackage.ezfio_work ezfio_filename) "qp_run_address" Filename.concat (Qpackage.ezfio_work ezfio_filename) "qp_run_address"
|> open_out |> open_out
in in
Printf.fprintf oc "tcp://%s:%d\n" localhost localport; Printf.fprintf oc "tcp://%s:%d\n" localhost localport;
close_out oc; close_out oc;
@ -359,9 +386,9 @@ let () =
let action () = let action () =
match Zmq.Socket.recv socket_in with match Zmq.Socket.recv socket_in with
| "get_input" -> get_input () | "get_input" -> get_input ()
|> Zmq.Socket.send socket_in |> Zmq.Socket.send socket_in
| "get_ezfio_filename" -> get_ezfio_filename () | "get_ezfio_filename" -> get_ezfio_filename ()
|> Zmq.Socket.send socket_in |> Zmq.Socket.send socket_in
| "test" -> Zmq.Socket.send socket_in "OK" | "test" -> Zmq.Socket.send socket_in "OK"
| x -> Printf.sprintf "Message '%s' not understood" x | x -> Printf.sprintf "Message '%s' not understood" x
|> Zmq.Socket.send socket_in |> Zmq.Socket.send socket_in
@ -372,7 +399,7 @@ On remote hosts, create ssh tunnel using:
ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s & ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s &
Or from this host connect to clients using: Or from this host connect to clients using:
ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> & ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> &
%!" %!"
(port ) localhost (localport ) (port ) localhost (localport )
(port+1) localhost (localport+1) (port+1) localhost (localport+1)
(port+2) localhost (localport+2) (port+2) localhost (localport+2)
@ -392,12 +419,12 @@ Or from this host connect to clients using:
match polling.(0) with match polling.(0) with
| Some Zmq.Poll.In -> action () | Some Zmq.Poll.In -> action ()
| None -> () | None -> ()
| Some Zmq.Poll.In_out | Some Zmq.Poll.In_out
| Some Zmq.Poll.Out -> () | Some Zmq.Poll.Out -> ()
done; done;
let () = let () =
match socket_out with match socket_out with
| Some socket_out -> Zmq.Socket.close socket_out | Some socket_out -> Zmq.Socket.close socket_out
| None -> () | None -> ()
@ -415,7 +442,7 @@ Or from this host connect to clients using:
Thread.join ocaml_thread; Thread.join ocaml_thread;
Zmq.Context.terminate zmq_context; Zmq.Context.terminate zmq_context;
Printf.printf "qp_tunnel exited properly.\n" Printf.printf "qp_tunnel exited properly.\n"

16
src/fci/40.fci.bats
View File

@ -37,48 +37,48 @@ function run_stoch() {
qp set_file b2_stretched.ezfio qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000 qp set determinants n_det_max 10000
qp set_frozen_core qp set_frozen_core
run_stoch -49.14104086 0.0001 10000 run_stoch -49.14097596 0.0001 10000
} }
@test "NH3" { # 0:00:11 @test "NH3" { # 0:00:11
qp set_file nh3.ezfio qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]" qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.24474790 1.e-5 10000 run -56.24474908 1.e-5 10000
} }
@test "DHNO" { # 0:00:10 @test "DHNO" { # 0:00:10
qp set_file dhno.ezfio qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]" qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.45901042 1.e-4 10000 run -130.45904647 1.e-4 10000
} }
@test "HCO" { # 0:01:16 @test "HCO" { # 0:01:16
qp set_file hco.ezfio qp set_file hco.ezfio
run_stoch -113.41658256 2.e-3 50000 run_stoch -113.41448940 2.e-3 50000
} }
@test "H2O2" { # 0:01:48 @test "H2O2" { # 0:01:48
qp set_file h2o2.ezfio qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run_stoch -151.02317880 2.e-3 100000 run_stoch -151.02437936 2.e-3 100000
} }
@test "HBO" { # 0:00:46 @test "HBO" { # 0:00:46
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio qp set_file hbo.ezfio
run_stoch -100.22361288 2.e-3 50000 run_stoch -100.221198108988 2.e-3 50000
} }
@test "H2O" { # 0:01:05 @test "H2O" { # 0:01:05
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio qp set_file h2o.ezfio
run_stoch -76.24347962 1.e-4 100000 run_stoch -76.241332121813 1.e-3 100000
} }
@test "ClO" { # 0:03:07 @test "ClO" { # 0:03:07
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio qp set_file clo.ezfio
run_stoch -534.58202840 1.e-3 100000 run_stoch -534.573564655419 1.e-3 100000
} }
@test "SO" { # 0:01:49 @test "SO" { # 0:01:49

2
src/iterations/print_extrapolation.irp.f
View File

@ -41,7 +41,7 @@ subroutine print_extrapolated_energy
enddo enddo
print *, '' print *, ''
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states)) call ezfio_set_fci_energy_extrapolated(extrapolated_energy(min(N_iter,3),1:N_states))
end subroutine end subroutine

2
tests/bats/common.bats.sh
View File

@ -46,7 +46,7 @@ function test_exe() {
run_only_test() { run_only_test() {
if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" != "$1" ]]; then if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" != "$1" ]]; then
if [[ -z $BATS_TEST_FILENAME ]] ; then if [[ -z "$BATS_TEST_FILENAME" ]] ; then
exit 0 exit 0
else else
skip skip