Compiles with OCaml 4.13.1

bin/qp_test

@@ -60,19 +60,14 @@ def main(arguments):
         print("Running tests for %s"%(bats_file))
         print("")
         if arguments["-v"]:
-            p = None
             if arguments["TEST"]:
                 test = "export TEST=%s ; "%arguments["TEST"]
             else:
                 test = ""
-            try:
             os.system(test+" python3 bats_to_sh.py "+bats_file+
                                     "| bash")
-            except:
-                if p:
-                    p.terminate()
         else:
-            subprocess.check_call(["bats", bats_file], env=os.environ)
+            subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
 
 
 

configure

@@ -281,8 +281,8 @@ EOF
 
             execute << EOF
               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
 
     else

external/qp2-dependencies

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

ocaml/Qputils.ml

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

ocaml/qp_tunnel.ml

@@ -131,37 +131,64 @@ let () =
   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 =
-      match req_or_sub with
-      | REQ ->
           create_socket  Zmq.Socket.router  Zmq.Socket.bind     addr_in,
           create_socket  Zmq.Socket.dealer  Zmq.Socket.connect  addr_out
-      | SUB ->
+    in
+
+
+    let action_in =
+        fun () -> Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out
+    in
+
+    let action_out =
+        fun () -> Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in
+    in
+
+    let pollitem =
+      Zmq.Poll.mask_of
+        [| (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
 
-    if req_or_sub = SUB then
     Zmq.Socket.subscribe  socket_in  "";
 
 
 
    let action_in =
-      match req_or_sub with
+        fun () -> Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out
-        | 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
 
     let action_out =
-      match req_or_sub with
+        fun () -> ()
-        | REQ -> (fun () -> Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in )
-        | SUB -> (fun () -> () )
     in
 
     let pollitem =
       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
 
 
@@ -194,7 +221,7 @@ let () =
     in
 
     let f () =
-      new_thread  REQ  addr_in  addr_out
+      new_thread_req  addr_in  addr_out
     in
 
     (Thread.create f) ()
@@ -212,7 +239,7 @@ let () =
     in
 
     let f () =
-      new_thread  REQ  addr_in  addr_out
+      new_thread_req  addr_in  addr_out
     in
     (Thread.create f) ()
   in
@@ -228,7 +255,7 @@ let () =
     in
 
     let f () =
-      new_thread  SUB  addr_in  addr_out
+      new_thread_sub  addr_in  addr_out
     in
     (Thread.create f) ()
   in

src/fci/40.fci.bats

@@ -37,48 +37,48 @@ function run_stoch() {
   qp set_file b2_stretched.ezfio
   qp set determinants n_det_max 10000
   qp set_frozen_core
-  run_stoch -49.14104086  0.0001  10000
+  run_stoch -49.14097596  0.0001  10000
 }
 
 @test "NH3" { # 0:00:11
   qp set_file nh3.ezfio
   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 
   qp set_file dhno.ezfio
   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 
   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 
   qp set_file h2o2.ezfio
   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 
   [[ -n $TRAVIS ]] && skip
   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 
   [[ -n $TRAVIS ]] && skip
   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 
   [[ -n $TRAVIS ]] && skip
   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 

src/iterations/print_extrapolation.irp.f

@@ -41,7 +41,7 @@ subroutine print_extrapolated_energy
   enddo
 
   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
 

tests/bats/common.bats.sh

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