LCPQ/qmcchem
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This commit is contained in:
Anthony Scemama 2022-01-11 22:12:02 +01:00
parent ca7f0f0171
commit 6798019161
5 changed files with 109 additions and 49 deletions
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1
configure.sh
View File

@ -41,6 +41,7 @@ export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
export QMCCHEM_MPIRUN="mpirun"
export QMCCHEM_MPIRUN_FLAGS=""
#export QMCCHEM_IO="B"
export C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}"
#export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman

141
ocaml/Block.ml
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@ -51,6 +51,26 @@ let of_string s =
let to_short_string b =
Printf.sprintf "%s # %s %d %d"
(Property.to_string b.property)
(Compute_node.to_string b.compute_node)
b.pid
(Block_id.to_int b.block_id)
let to_string b =
Printf.sprintf "%s %s # %s %s %s %d"
(Sample.to_string b.value )
(Weight.to_float b.weight |> string_of_float)
(Property.to_string b.property)
(Compute_node.to_string b.compute_node)
(string_of_int b.pid)
(Block_id.to_int b.block_id)
let zero =
bytes_of_int 0
@ -83,22 +103,22 @@ let read_bytes b =
Then, read the next m bytes and return a tuple containing the decoded data and the rest.
*)
let l = Bytes.length b in
let m =
Bytes.get_int64_le b 0
|> Int64.to_int
in
let nl = l-m-8 in
if nl > 0 then
(Bytes.sub b 8 m, Some (Bytes.sub b (8+m) nl))
if l < 8 then
failwith "Zero-sized bytes"
else
(Bytes.sub b 8 m, None)
let m =
Bytes.get_int64_le b 0
|> Int64.to_int
in
let nl = l-m-8 in
if nl > 0 then
(Bytes.sub b 8 m, Some (Bytes.sub b (8+m) nl))
else
(Bytes.sub b 8 m, None)
let of_bytes b =
let b, _rest =
read_bytes b
in
let rec loop accu s =
match read_bytes s with
| data, None -> List.rev (data :: accu)
@ -106,7 +126,8 @@ let of_bytes b =
in
let result =
match loop [] b with
| value :: weight :: property :: compute_node :: pid :: block_id :: [] ->
| property :: value :: weight :: pid :: block_id :: compute_node :: [] ->
Some
{ property = Property.of_bytes property;
value = Sample.of_bytes value;
weight = Weight.of_bytes weight;
@ -114,24 +135,17 @@ let of_bytes b =
block_id = Block_id.of_bytes block_id;
compute_node = Compute_node.of_bytes compute_node;
}
| _ -> assert false
| _ -> None
in
result
let to_string b =
let of_string_or_bytes s =
if Qmcchem_config.binary_io then
to_bytes b
|> Bytes.to_string
Bytes.of_string s
|> of_bytes
else
Printf.sprintf "%s %s # %s %s %s %d"
(Sample.to_string b.value )
(Weight.to_float b.weight |> string_of_float)
(Property.to_string b.property)
(Compute_node.to_string b.compute_node)
(string_of_int b.pid)
(Block_id.to_int b.block_id)
of_string s
let dir_name = lazy(
let ezfio_filename =
@ -191,26 +205,67 @@ let update_raw_data ?(locked=true) () =
| Some x -> transform (x::new_list) tail
in
let result =
let rec aux ic accu =
let l =
try
Some (input_line ic)
with
| End_of_file -> None
if Qmcchem_config.binary_io then
begin
let result =
let rec aux buf accu =
(* Read one block *)
let item, rest =
read_bytes buf
in
match of_bytes item with
| None -> []
| Some item ->
match rest with
| None -> List.rev (item::accu)
| Some rest -> (aux [@tailcall]) rest (item::accu)
in
List.concat_map (fun filename ->
let ic = open_in filename in
let length = in_channel_length ic in
let result =
if length > 0 then
let buf = Bytes.create length in
really_input ic buf 0 length;
aux buf []
else []
in
close_in ic;
result ) files
in
match l with
| None -> List.rev accu
| Some l -> (aux [@tailcall]) ic (l::accu)
in
List.concat_map (fun filename ->
let ic = open_in filename in
let result = aux ic [] in
close_in ic;
result ) files
|> transform []
in
result
result
end
else
begin
let result =
let rec aux ic accu =
let l =
try
Some (input_line ic)
with
| End_of_file -> None
in
match l with
| None -> List.rev accu
| Some l -> (aux [@tailcall]) ic (l::accu)
in
List.concat_map (fun filename ->
let ic = open_in filename in
let result = aux ic [] in
close_in ic;
result ) files
|> transform []
in
result
end
let to_string_or_bytes b =
if Qmcchem_config.binary_io then
to_bytes b
|> Bytes.to_string
else
to_string b
let raw_data ?(locked=true) () =

5
ocaml/Qmcchem_config.ml
View File

@ -115,5 +115,8 @@ let ip_address = lazy (
let binary_io = false
let binary_io =
try
Sys.getenv "QMCCHEM_IO" = "B"
with Not_found -> false

6
ocaml/Qmcchem_dataserver.ml
View File

@ -757,7 +757,7 @@ let run ?(daemon=true) ezfio_filename =
match wall with
| Some wall ->
begin
output_string !block_channel (Block.to_string wall);
output_string !block_channel (Block.to_string_or_bytes wall);
if not Qmcchem_config.binary_io then
output_char !block_channel '\n';
end
@ -767,10 +767,10 @@ let run ?(daemon=true) ezfio_filename =
begin
if (status = Status.Running) then
touch_worker b.Block.compute_node b.Block.pid ;
output_string !block_channel (Block.to_string b);
output_string !block_channel (Block.to_string_or_bytes b);
if not Qmcchem_config.binary_io then
output_char !block_channel '\n';
recv_log (Block.to_string b)
recv_log (Block.to_short_string b)
end
| Message.Test
| Message.GetWalkers _

5
ocaml/Random_variable.ml
View File

@ -740,8 +740,9 @@ let compress_files () =
*)
in
List.iter (fun x ->
output_string block_channel (Block.to_string x);
output_char block_channel '\n';
output_string block_channel (Block.to_string_or_bytes x);
if not Qmcchem_config.binary_io then
output_char block_channel '\n';
) l.data
) properties ;
close_out block_channel;