mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
5c66b316b9
@ -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
4
configure
vendored
@ -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
2
external/qp2-dependencies
vendored
@ -1 +1 @@
|
|||||||
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
|
Subproject commit 242151e03d1d6bf042387226431d82d35845686a
|
@ -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
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||||||
|> List.rev
|
|> List.rev
|
||||||
|
|
||||||
|
let socket_convert socket =
|
||||||
|
((Obj.magic (Obj.repr socket)) : [ `Xsub ] Zmq.Socket.t )
|
||||||
|
|
||||||
|
@ -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
|
||||||
|
|
||||||
|
|
||||||
@ -194,7 +221,7 @@ let () =
|
|||||||
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) ()
|
||||||
@ -212,7 +239,7 @@ let () =
|
|||||||
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
|
||||||
@ -228,7 +255,7 @@ let () =
|
|||||||
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
|
||||||
|
@ -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 1.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 1.e-4 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
|
||||||
@ -90,99 +90,99 @@ function run_stoch() {
|
|||||||
@test "H2S" { # 0:01:12
|
@test "H2S" { # 0:01:12
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file h2s.ezfio
|
qp set_file h2s.ezfio
|
||||||
run_stoch -398.87187312 1.e-3 50000
|
run_stoch -398.865173546866 1.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "OH" { # 0:00:41
|
@test "OH" { # 0:00:41
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file oh.ezfio
|
qp set_file oh.ezfio
|
||||||
run_stoch -75.62393829 1.e-3 50000
|
run_stoch -75.6193013819546 1.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SiH2_3B1" { # 0:00:50
|
@test "SiH2_3B1" { # 0:00:50
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file sih2_3b1.ezfio
|
qp set_file sih2_3b1.ezfio
|
||||||
run_stoch -290.02083172 3.e-5 50000
|
run_stoch -290.01754869 3.e-5 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "H3COH" { # 0:01:05
|
@test "H3COH" { # 0:01:05
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file h3coh.ezfio
|
qp set_file h3coh.ezfio
|
||||||
run_stoch -115.22625460 2.e-3 50000
|
run_stoch -115.224147057725 2.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SiH3" { # 0:01:09
|
@test "SiH3" { # 0:01:09
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file sih3.ezfio
|
qp set_file sih3.ezfio
|
||||||
run_stoch -5.57818759 1.e-3 50000
|
run_stoch -5.57812512359276 1.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "CH4" { # 0:02:06
|
@test "CH4" { # 0:02:06
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file ch4.ezfio
|
qp set_file ch4.ezfio
|
||||||
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
||||||
run_stoch -40.24195947 1.e-4 100000
|
run_stoch -40.2419474611994 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "ClF" { # 0:01:55
|
@test "ClF" { # 0:01:55
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file clf.ezfio
|
qp set_file clf.ezfio
|
||||||
run_stoch -559.20157348 1.e-3 50000
|
run_stoch -559.20666465 1.e-2 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SO2" { # 0:00:24
|
@test "SO2" { # 0:00:24
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file so2.ezfio
|
qp set_file so2.ezfio
|
||||||
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
||||||
run_stoch -41.57468087 1.e-4 50000
|
run_stoch -41.57468756 1.e-4 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "C2H2" { # 0:00:57
|
@test "C2H2" { # 0:00:57
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file c2h2.ezfio
|
qp set_file c2h2.ezfio
|
||||||
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
||||||
run_stoch -12.38655876 1.e-3 50000
|
run_stoch -12.3862664765532 1.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "N2" { # 0:01:15
|
@test "N2" { # 0:01:15
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file n2.ezfio
|
qp set_file n2.ezfio
|
||||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
|
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
|
||||||
run_stoch -109.31133266 2.e-3 50000
|
run_stoch -109.311954243348 2.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "N2H4" { # 0:00:51
|
@test "N2H4" { # 0:00:51
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file n2h4.ezfio
|
qp set_file n2h4.ezfio
|
||||||
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
|
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
|
||||||
run_stoch -111.38161063 1.e-3 50000
|
run_stoch -111.38119165053 1.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "CO2" { # 0:01:00
|
@test "CO2" { # 0:01:00
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file co2.ezfio
|
qp set_file co2.ezfio
|
||||||
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
|
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
|
||||||
run_stoch -188.00154729 2.e-3 50000
|
run_stoch -188.002190327443 2.e-3 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "[Cu(NH3)4]2+" { # 0:01:53
|
@test "[Cu(NH3)4]2+" { # 0:01:53
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file cu_nh3_4_2plus.ezfio
|
qp set_file cu_nh3_4_2plus.ezfio
|
||||||
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
||||||
run_stoch -1862.98705091 1.e-05 50000
|
run_stoch -1862.98705340328 1.e-05 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "HCN" { # 0:01:26
|
@test "HCN" { # 0:01:26
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file hcn.ezfio
|
qp set_file hcn.ezfio
|
||||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
||||||
run_stoch -93.09855896 5.e-4 50000
|
run_stoch -93.0980746734051 5.e-4 50000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "F2" { # 0:03:34
|
@test "F2" { # 0:03:34
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file f2.ezfio
|
qp set_file f2.ezfio
|
||||||
qp set_frozen_core
|
qp set_frozen_core
|
||||||
run_stoch -199.30821487 0.002 100000
|
run_stoch -199.307512211742 0.002 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@ -41,7 +41,7 @@ subroutine print_extrapolated_energy
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
print *, ''
|
print *, ''
|
||||||
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
|
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(min(N_iter,3),1:N_states))
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
@ -46,7 +46,7 @@ function test_exe() {
|
|||||||
|
|
||||||
run_only_test() {
|
run_only_test() {
|
||||||
if [[ "$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
|
||||||
|
Loading…
Reference in New Issue
Block a user