LCPQ/qmcchem
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Works with Core 0.10

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This commit is contained in:
Anthony Scemama 2018-02-26 21:38:46 +01:00
parent 51e59aff8e
commit 267c1cf9a0
13 changed files with 30 additions and 32 deletions
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4
ocaml/Block.ml
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@ -68,7 +68,7 @@ let dir_name = lazy(
Lazy.force Qputils.ezfio_filename
in
let md5 =
Md5.hash ()
QmcMd5.hash ()
in
List.fold_right ~init:"" ~f:Filename.concat
[ ezfio_filename ; "blocks" ; md5 ; Filename.dir_sep ]
@ -142,7 +142,7 @@ let raw_data ?(locked=true) () =
let properties = lazy (
let set = Set.empty ~comparator:Comparator.Poly.comparator in
let set = Set.Poly.empty in
List.fold (raw_data ()) ~init:set ~f:(fun s x -> Set.add s x.property)
|> Set.to_list
)

2
ocaml/Launcher.ml
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@ -40,7 +40,7 @@ let create_nodefile () =
in
let h =
Hashtbl.create ~hashable:String.hashable ~size:1000 ()
String.Table.create ~size:1000 ()
in
let in_channel =

0
ocaml/Md5.ml → ocaml/QmcMd5.ml
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4
ocaml/Qmcchem_dataserver.ml
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@ -59,10 +59,12 @@ let run ?(daemon=true) ezfio_filename =
(*
(** Maximum size of the blocks file before compressing *)
let max_file_size = ref (
Byte_units.create `Kilobytes 64.)
in
*)
let hostname =
@ -781,6 +783,7 @@ let run ?(daemon=true) ezfio_filename =
| _ ->
begin
Out_channel.flush !block_channel ;
(*
let file_size =
(Unix.stat block_channel_filename_locked).Unix.st_size
|> Float.of_int64
@ -791,6 +794,7 @@ let run ?(daemon=true) ezfio_filename =
compress_block_file ();
max_file_size := Byte_units.scale file_size 1.2;
end
*)
end
end
done;

2
ocaml/Qmcchem_debug.ml
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@ -74,7 +74,7 @@ let spec =
let command =
Command.basic
Command.basic_spec
~summary: "Debug ZeroMQ communications"
~readme:(fun () -> "Gets debug information from the ZMQ debug sockets.")
spec

10
ocaml/Qmcchem_edit.ml
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@ -95,10 +95,10 @@ let create_temp_file ?temp_filename ezfio_filename fields =
(** Write the input file corresponding to the MD5 key *)
let write_input_in_ezfio ezfio_filename fields =
let dirname =
Lazy.force Md5.input_directory
Lazy.force QmcMd5.input_directory
in
let temp_filename =
Md5.hash ()
QmcMd5.hash ()
|> Filename.concat dirname
in
let input_filename =
@ -246,7 +246,7 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
if c then
begin
let dirname =
Filename.concat (Filename.concat ezfio_filename "blocks") (Md5.hash ())
Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
in
let rec clean_dir y =
match Sys.is_directory y with
@ -268,7 +268,7 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
;
Input.validate ();
Md5.reset_hash ();
QmcMd5.reset_hash ();
write_input_in_ezfio ezfio_filename fields
@ -308,7 +308,7 @@ let spec =
;;
let command =
Command.basic
Command.basic_spec
~summary: "Edit input data"
~readme:(fun () ->
"

2
ocaml/Qmcchem_forwarder.ml
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@ -20,7 +20,7 @@ let bind_socket ~socket_type ~socket ~address =
let run ezfio_filename dataserver =
let dataserver_address, dataserver_port =
Substring.create ~pos:6 dataserver
Substring.create ~pos:6 (Bytes.of_string dataserver)
|> Substring.to_string
|> String.lsplit2_exn ~on:':'
and qmc =

2
ocaml/Qmcchem_info.ml
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@ -20,7 +20,7 @@ let spec =
+> anon ("ezfio_file" %: string)
let command =
Command.basic
Command.basic_spec
~summary: "Display info on an EZFIO database"
~readme:(fun () ->
"

12
ocaml/Qmcchem_md5.ml
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@ -5,13 +5,13 @@ let run ?c ?d ~l ~update ezfio_filename =
Qputils.set_ezfio_filename ezfio_filename;
let input_directory =
Lazy.force Md5.input_directory
Lazy.force QmcMd5.input_directory
in
let handle_options () =
let current_md5 =
Md5.hash ()
QmcMd5.hash ()
in
let filename_of_key key =
@ -30,9 +30,9 @@ let run ?c ?d ~l ~update ezfio_filename =
Printf.printf "Updating\n%!" ;
let update_one old_key =
Qmcchem_edit.run ~c:false ~input:(filename_of_key old_key) ezfio_filename;
Md5.reset_hash ();
QmcMd5.reset_hash ();
let new_key =
Md5.hash ()
QmcMd5.hash ()
in
if (old_key <> new_key) then
@ -118,7 +118,7 @@ let run ?c ?d ~l ~update ezfio_filename =
match (c,d,l,update) with
| (None,None,false,false) ->
Printf.printf "Current key :\n%s\n" (Md5.hash ())
Printf.printf "Current key :\n%s\n" (QmcMd5.hash ())
| _ -> handle_options ()
@ -138,7 +138,7 @@ let spec =
let command =
Command.basic
Command.basic_spec
~summary: "Manipulate input MD5 keys"
~readme:(fun () ->
"

2
ocaml/Qmcchem_result.ml
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@ -258,7 +258,7 @@ let spec =
;;
let command =
Command.basic
Command.basic_spec
~summary: "Displays the results computed in an EZFIO directory."
~readme:(fun () -> "Displays the results computed in an EZFIO directory.")
spec

2
ocaml/Qmcchem_run.ml
View File

@ -204,7 +204,7 @@ let spec =
let command =
Command.basic
Command.basic_spec
~summary: "Run a calculation"
~readme:(fun () ->
"

2
ocaml/Qmcchem_stop.ml
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@ -12,7 +12,7 @@ let spec =
+> anon ("ezfio_file" %: string)
let command =
Command.basic
Command.basic_spec
~summary: "Stop a running calculation"
~readme:(fun () ->
"

18
ocaml/Random_variable.ml
View File

@ -344,10 +344,10 @@ let max_block =
(** Create a hash table for merging *)
let create_hash ~hashable ~create_key ?(update_block_id=(fun x->x))
let create_hash ~create_key ?(update_block_id=(fun x->x))
?(update_value=(fun wc vc wb vb sw -> (wc *. vc +. wb *. vb) /. sw) )
?(update_weight=(fun wc wb -> wc +. wb) ) t =
let table = Hashtbl.create ~hashable:hashable ()
let table = String.Table.create ()
in
List.iter t.data ~f:(fun block ->
let key = create_key block
@ -405,8 +405,8 @@ let create_hash ~hashable ~create_key ?(update_block_id=(fun x->x))
(** Genergic merge function *)
let merge ~hashable ~create_key ?update_block_id ?update_value ?update_weight t =
let table = create_hash ~hashable ~create_key ?update_block_id ?update_value ?update_weight t
let merge ~create_key ?update_block_id ?update_value ?update_weight t =
let table = create_hash ~create_key ?update_block_id ?update_value ?update_weight t
in
{ property = t.property ;
data = Hashtbl.to_alist table
@ -422,14 +422,12 @@ let merge ~hashable ~create_key ?update_block_id ?update_value ?update_weight t
(** Merge per block id *)
let merge_per_block_id =
merge
~hashable:Int.hashable
~create_key:(fun block -> Block_id.to_int block.Block.block_id)
~create_key:(fun block -> Block_id.to_string block.Block.block_id)
(** Merge per compute_node *)
let merge_per_compute_node =
merge
~hashable:String.hashable
~create_key:(fun block ->
Printf.sprintf "%s"
(Compute_node.to_string block.Block.compute_node) )
@ -439,7 +437,6 @@ let merge_per_compute_node =
(** Merge per Compute_node and PID *)
let merge_per_compute_node_and_pid =
merge
~hashable:String.hashable
~create_key:(fun block ->
Printf.sprintf "%s %10.10d"
(Compute_node.to_string block.Block.compute_node)
@ -450,7 +447,6 @@ let merge_per_compute_node_and_pid =
(** Merge per Compute_node and BlockId *)
let merge_per_compute_node_and_block_id =
merge
~hashable:String.hashable
~create_key:(fun block ->
Printf.sprintf "%s %10.10d"
(Compute_node.to_string block.Block.compute_node)
@ -481,7 +477,6 @@ let ( /@ ) p f = one_variable_operator p f
let two_variable_operator ~update_value p1 p2 =
merge
~update_value
~hashable:String.hashable
~create_key:(fun block ->
Printf.sprintf "%s %10.10d %10.10d"
(Compute_node.to_string block.Block.compute_node)
@ -509,7 +504,6 @@ let ( /! ) = two_variable_operator
(** Merge two consecutive blocks *)
let compress =
merge
~hashable:String.hashable
~create_key:(fun block ->
Printf.sprintf "%s %10.10d" (Compute_node.to_string block.Block.compute_node)
(((Block_id.to_int block.Block.block_id)+1)/2))
@ -522,7 +516,7 @@ let compress =
(** Last value on each compute node (for wall_time) *)
let max_value_per_compute_node t =
let table = Hashtbl.create ~hashable:String.hashable ()
let table = String.Table.create ()
in
let create_key block =
Printf.sprintf "%s %10.10d"