mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-14 00:13:31 +01:00
Removed core
This commit is contained in:
parent
5befb6dfe9
commit
16acf1fe89
@ -1,3 +1,3 @@
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PKG core cryptokit str zmq
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PKG cryptokit str zmq
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S .
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@ -1,4 +1,3 @@
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open Core
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open Qptypes
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type t =
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@ -6,7 +5,7 @@ type t =
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value : Sample.t ;
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weight : Weight.t ;
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compute_node : Compute_node.t ;
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pid : Pid.t ;
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pid : int ;
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block_id : Block_id.t ;
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}
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@ -23,17 +22,17 @@ let of_string s =
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match lst with
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| b :: pid :: c:: p :: w :: v :: [] -> Some
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{ property = Property.of_string p ;
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value = Sample.of_float (Float.of_string v) ;
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weight = Weight.of_float (Float.of_string w) ;
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value = Sample.of_float (float_of_string v) ;
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weight = Weight.of_float (float_of_string w) ;
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b) ;
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pid = int_of_string pid;
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block_id = Block_id.of_int (int_of_string b) ;
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}
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| b :: pid :: c:: p :: w :: v ->
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let v =
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List.rev v
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|> Array.of_list
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|> Array.map ~f:Float.of_string
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|> Array.map float_of_string
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in
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let dim =
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Array.length v
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@ -41,10 +40,10 @@ let of_string s =
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Some
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{ property = Property.of_string p ;
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value = Sample.of_float_array ~dim v ;
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weight = Weight.of_float (Float.of_string w) ;
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weight = Weight.of_float (float_of_string w) ;
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b) ;
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pid = int_of_string pid;
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block_id = Block_id.of_int (int_of_string b) ;
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}
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| _ -> None
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with
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@ -55,10 +54,10 @@ let of_string s =
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let to_string b =
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Printf.sprintf "%s %s # %s %s %s %d"
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(Sample.to_string b.value )
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(Weight.to_float b.weight |> Float.to_string)
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(Weight.to_float b.weight |> string_of_float)
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(Property.to_string b.property)
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(Compute_node.to_string b.compute_node)
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(Pid.to_string b.pid)
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(string_of_int b.pid)
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(Block_id.to_int b.block_id)
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@ -70,8 +69,8 @@ let dir_name = lazy(
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let md5 =
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QmcMd5.hash ()
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in
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List.fold_right ~init:"" ~f:Filename.concat
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[ ezfio_filename ; "blocks" ; md5 ; Filename.dir_sep ]
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List.fold_right Filename.concat
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[ ezfio_filename ; "blocks" ; md5 ; Filename.dir_sep ] ""
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)
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@ -87,29 +86,31 @@ let update_raw_data ?(locked=true) () =
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in
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let files =
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let result =
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match Sys.is_directory dir_name with
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| `Yes ->
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if Sys.is_directory dir_name then
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begin
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Sys.readdir dir_name
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|> Array.map ~f:(fun x -> dir_name^x)
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|> Array.map (fun x -> dir_name^x)
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|> Array.to_list
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end
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| _ -> []
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else []
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in
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if locked then
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result
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else
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List.filter result ~f:(fun x ->
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match String.substr_index ~pattern:"locked" x with
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| Some x -> false
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| None -> true
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)
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List.filter (fun x ->
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try
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let _ =
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Str.search_backward (Str.regexp "locked") x ((String.length x) - 1)
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in false
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with
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| Not_found -> true
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) result
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in
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let rec transform new_list = function
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| [] -> new_list
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| head :: tail ->
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let head = String.strip head in
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let head = String.trim head in
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let item = of_string head in
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match item with
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| None -> transform new_list tail
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@ -117,14 +118,19 @@ let update_raw_data ?(locked=true) () =
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in
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let result =
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List.map files ~f:(fun filename ->
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In_channel.with_file filename ~f:(fun in_channel ->
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In_channel.input_all in_channel)
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)
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|> String.concat
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|> String.split_lines
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|> List.rev
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|> transform []
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let rec aux ic accu =
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try
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aux ic ( (input_line ic)::accu )
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with
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| End_of_file -> List.rev accu
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in
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List.map (fun filename ->
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let ic = open_in filename in
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let result = aux ic [] in
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close_in ic;
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result ) files
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|> List.concat
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|> transform []
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in
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result
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@ -141,10 +147,11 @@ let raw_data ?(locked=true) () =
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module StringSet = Set.Make(String)
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let properties = lazy (
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let set = Set.Poly.empty in
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List.fold (raw_data ()) ~init:set ~f:(fun s x -> Set.add s x.property)
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|> Set.to_list
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List.fold_left (fun s x -> StringSet.add (Property.to_string x.property) s) StringSet.empty (raw_data ())
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|> StringSet.elements
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)
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199
ocaml/Command_line.ml
Normal file
199
ocaml/Command_line.ml
Normal file
@ -0,0 +1,199 @@
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type short_opt = char
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type long_opt = string
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type optional = Mandatory | Optional
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type documentation = string
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type argument = With_arg of string | Without_arg | With_opt_arg of string
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type description = {
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short: short_opt ;
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long : long_opt ;
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opt : optional ;
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doc : documentation ;
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arg : argument ;
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}
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let anon_args = ref []
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and header_doc = ref ""
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and description_doc = ref ""
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and footer_doc = ref ""
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and specs = ref []
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let set_header_doc s = header_doc := s
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let set_description_doc s = description_doc := s
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let set_footer_doc s = footer_doc := s
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(* Hash table containing all the options *)
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let dict = Hashtbl.create 67
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let get_bool x = Hashtbl.mem dict x
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let show_help () = get_bool "help"
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let get x =
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try Some (Hashtbl.find dict x)
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with Not_found -> None
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let anonymous name opt doc =
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{ short=' ' ; long=name; opt; doc; arg=Without_arg; }
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let output_text t =
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Format.printf "@[<v 0>";
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begin
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match Str.split (Str.regexp "\n") t with
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| x :: [] -> Format.printf "@[<hov 0>";
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Str.split (Str.regexp " ") x
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|> List.iter (fun y -> Format.printf "@[%s@]@ " y) ;
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Format.printf "@]"
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| t -> List.iter (fun x ->
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Format.printf "@[<hov 0>";
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Str.split (Str.regexp " ") x
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|> List.iter (fun y -> Format.printf "@[%s@]@ " y) ;
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Format.printf "@]@;") t
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end;
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Format.printf "@]"
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;;
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let output_short x =
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match x.short, x.opt, x.arg with
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| ' ', Mandatory, _ -> Format.printf "@[%s@]" x.long
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| ' ', Optional , _ -> Format.printf "@[[%s]@]" x.long
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| _ , Mandatory, Without_arg -> Format.printf "@[-%c@]" x.short
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| _ , Optional , Without_arg -> Format.printf "@[[-%c]@]" x.short
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| _ , Mandatory, With_arg arg -> Format.printf "@[-%c %s@]" x.short arg
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| _ , Optional , With_arg arg -> Format.printf "@[[-%c %s]@]" x.short arg
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| _ , Mandatory, With_opt_arg arg -> Format.printf "@[-%c [%s]@]" x.short arg
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| _ , Optional , With_opt_arg arg -> Format.printf "@[[-%c [%s]]@]" x.short arg
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let output_long max_width x =
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let arg =
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match x.short, x.arg with
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| ' ' , _ -> x.long
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| _ , Without_arg -> x.long
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| _ , With_arg arg -> Printf.sprintf "%s=%s" x.long arg
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| _ , With_opt_arg arg -> Printf.sprintf "%s[=%s]" x.long arg
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in
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let long =
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let l = String.length arg in
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arg^(String.make (max_width-l) ' ')
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in
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Format.printf "@[<v 0>";
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begin
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match x.short with
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| ' ' -> Format.printf "@[%s @]" long
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| short -> Format.printf "@[-%c --%s @]" short long
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end;
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Format.printf "@]";
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output_text x.doc
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let help () =
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(* Print the header *)
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output_text !header_doc;
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Format.printf "@.@.";
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(* Find the anonymous arguments *)
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let anon =
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List.filter (fun x -> x.short = ' ') !specs
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in
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(* Find the options *)
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let options =
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List.filter (fun x -> x.short <> ' ') !specs
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|> List.sort (fun x y -> Char.compare x.short y.short)
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in
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(* Find column lengths *)
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let max_width =
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List.map (fun x ->
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( match x.arg with
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| Without_arg -> String.length x.long
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| With_arg arg -> String.length x.long + String.length arg
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| With_opt_arg arg -> String.length x.long + String.length arg + 2
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)
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+ ( if x.opt = Optional then 2 else 0)
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) !specs
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|> List.fold_left max 0
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in
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(* Print usage *)
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Format.printf "@[<v>@[<v 2>Usage:@,@,@[<hov 4>@[%s@]" Sys.argv.(0);
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List.iter (fun x -> Format.printf "@ "; output_short x) options;
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Format.printf "@ @[[--]@]";
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List.iter (fun x -> Format.printf "@ "; output_short x;) anon;
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Format.printf "@]@,@]@,";
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(* Print arguments and doc *)
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Format.printf "@[<v 2>Arguments:@,";
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Format.printf "@[<v 0>" ;
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List.iter (fun x -> Format.printf "@ "; output_long max_width x) anon;
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Format.printf "@]@,@]@,";
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(* Print options and doc *)
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Format.printf "@[<v 2>Options:@,";
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Format.printf "@[<v 0>" ;
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List.iter (fun x -> Format.printf "@ "; output_long max_width x) options;
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Format.printf "@]@,@]@,";
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(* Print footer *)
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if !description_doc <> "" then
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begin
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Format.printf "@[<v 2>Description:@,@,";
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output_text !description_doc;
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Format.printf "@,"
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end;
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(* Print footer *)
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output_text !footer_doc;
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Format.printf "@."
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let set_specs specs_in =
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specs := { short='h' ;
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long ="help" ;
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doc ="Prints the help message." ;
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arg =Without_arg ;
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opt =Optional ;
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} :: specs_in;
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let cmd_specs =
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List.filter (fun x -> x.short != ' ') !specs
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|> List.map (fun { short ; long ; opt ; doc ; arg } ->
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match arg with
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| With_arg _ ->
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(short, long, None, Some (fun x -> Hashtbl.replace dict long x) )
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| Without_arg ->
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(short, long, Some (fun () -> Hashtbl.replace dict long ""), None)
|
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| With_opt_arg _ ->
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(short, long, Some (fun () -> Hashtbl.replace dict long ""),
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Some (fun x -> Hashtbl.replace dict long x) )
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)
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in
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Getopt.parse_cmdline cmd_specs (fun x -> anon_args := !anon_args @ [x]);
|
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|
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if show_help () then
|
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(help () ; exit 0);
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(* Check that all mandatory arguments are set *)
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List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs
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|> List.iter (fun x ->
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match get x.long with
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| Some _ -> ()
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| None -> failwith ("Error: --"^x.long^" option is missing.")
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)
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;;
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||||
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let anon_args () = !anon_args
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126
ocaml/Command_line.mli
Normal file
126
ocaml/Command_line.mli
Normal file
@ -0,0 +1,126 @@
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(** Handles command-line arguments, using getopt.
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Example:
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let () =
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(* Command-line specs *)
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - quantum_package command");
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set_description_doc
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"Opens a text editor to edit the parameters of an EZFIO directory.";
|
||||
|
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[ { short='c'; long="check"; opt=Optional;
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doc="Checks the input data";
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arg=Without_arg; };
|
||||
|
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{ short='n'; long="ndet"; opt=Optional;
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doc="Truncate the wavefunction to the target number of determinants";
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arg=With_arg "<int>"; };
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|
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{ short='s'; long="state"; opt=Optional;
|
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doc="Extract selected states, for example \"[1,3-5]\"";
|
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arg=With_arg "<range>"; };
|
||||
|
||||
anonymous "EZFIO_DIR" Mandatory "EZFIO directory";
|
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]
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|> set_specs ;
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|
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end;
|
||||
|
||||
|
||||
(* Handle options *)
|
||||
let ndet =
|
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match Command_line.get "ndet" with
|
||||
| None -> None
|
||||
| Some s -> (try Some (int_of_string s)
|
||||
with _ -> failwith "[-n|--ndet] expects an integer")
|
||||
in
|
||||
let state =
|
||||
match Command_line.get "state" with
|
||||
| None -> None
|
||||
| Some s -> (try Some (Range.of_string s)
|
||||
with _ -> failwith "[-s|--state] expects a range")
|
||||
in
|
||||
|
||||
let c = Command_line.get_bool "check" in
|
||||
|
||||
let filename =
|
||||
match Command_line.anon_args () with
|
||||
| [x] -> x
|
||||
| _ -> (Command_line.help () ; failwith "EZFIO_DIR is missing")
|
||||
in
|
||||
|
||||
(* Run the program *)
|
||||
run c ?ndet ?state filename
|
||||
|
||||
|
||||
*)
|
||||
|
||||
|
||||
type short_opt = char
|
||||
|
||||
type long_opt = string
|
||||
|
||||
type optional = Mandatory
|
||||
| Optional
|
||||
|
||||
type documentation = string
|
||||
|
||||
type argument = With_arg of string
|
||||
| Without_arg
|
||||
| With_opt_arg of string
|
||||
|
||||
|
||||
type description =
|
||||
{
|
||||
short : short_opt;
|
||||
long : long_opt;
|
||||
opt : optional;
|
||||
doc : documentation;
|
||||
arg : argument;
|
||||
}
|
||||
|
||||
|
||||
(** Sets the header of the help message. *)
|
||||
val set_header_doc : string -> unit
|
||||
|
||||
|
||||
(** Sets the description of the help message. *)
|
||||
val set_description_doc : string -> unit
|
||||
|
||||
(** Sets the footer of the help message. *)
|
||||
val set_footer_doc : string -> unit
|
||||
|
||||
|
||||
(** Gets the value of an option. If the option is not set, returns [None]. If
|
||||
the option is set, returns Some <string>. *)
|
||||
val get : string -> string option
|
||||
|
||||
|
||||
(** Gets the value of an option with no argument. If the option is set, returns [true]. *)
|
||||
val get_bool : string -> bool
|
||||
|
||||
|
||||
(** True if the '-h' or "--help" option was found. *)
|
||||
val show_help : unit -> bool
|
||||
|
||||
|
||||
(** Creates a specification of an anonymous argument. *)
|
||||
val anonymous : long_opt -> optional -> documentation -> description
|
||||
|
||||
|
||||
(** Prints the help message *)
|
||||
val help : unit -> unit
|
||||
|
||||
|
||||
(** Sets the specification list as a list of tuples:
|
||||
( short option, long option, documentation, argument ) *)
|
||||
val set_specs : description list -> unit
|
||||
|
||||
|
||||
(** Returns the list of anonymous arguments *)
|
||||
val anon_args : unit -> string list
|
||||
|
||||
|
||||
@ -1,6 +1,3 @@
|
||||
open Core
|
||||
|
||||
|
||||
let simulation_nucl_fitcusp_factor = lazy(
|
||||
let default =
|
||||
1.
|
||||
@ -26,7 +23,7 @@ let simulation_time_step = lazy ( 0.15 )
|
||||
let simulation_srmc_projection_time = lazy ( 1. )
|
||||
|
||||
let reset_defaults () =
|
||||
List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
|
||||
List.iter (fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
|
||||
[ "/electrons/elec_walk_num" ;
|
||||
"/electrons/elec_walk_num_tot" ;
|
||||
"/jastrow/jast_type" ;
|
||||
|
||||
@ -1,4 +1,3 @@
|
||||
open Core
|
||||
open Qptypes
|
||||
open Qputils
|
||||
|
||||
@ -38,13 +37,13 @@ end = struct
|
||||
|
||||
let to_string t =
|
||||
to_bool t
|
||||
|> Bool.to_string
|
||||
|> string_of_bool
|
||||
|
||||
|
||||
let of_string t =
|
||||
try
|
||||
String.lowercase t
|
||||
|> Bool.of_string
|
||||
String.lowercase_ascii t
|
||||
|> bool_of_string
|
||||
|> of_bool
|
||||
with
|
||||
| Invalid_argument msg -> failwith msg
|
||||
@ -119,12 +118,12 @@ Fit is done for r < r_c(f) where r_c(f) = (1s orbital radius) x f. Value of f"
|
||||
|
||||
let to_string t =
|
||||
to_float t
|
||||
|> Float.to_string
|
||||
|> string_of_float
|
||||
|
||||
|
||||
let of_string t =
|
||||
try
|
||||
Float.of_string t
|
||||
float_of_string t
|
||||
|> of_float
|
||||
with
|
||||
| Invalid_argument msg -> failwith msg
|
||||
@ -181,21 +180,21 @@ end = struct
|
||||
|
||||
let to_string t =
|
||||
to_int t
|
||||
|> Int.to_string
|
||||
|> string_of_int
|
||||
|
||||
|
||||
let of_string t =
|
||||
Int.of_string t
|
||||
int_of_string t
|
||||
|> of_int
|
||||
|
||||
|
||||
let to_float t =
|
||||
to_int t
|
||||
|> Float.of_int
|
||||
|> float_of_int
|
||||
|
||||
|
||||
let of_float t =
|
||||
Int.of_float t
|
||||
int_of_float t
|
||||
|> of_int
|
||||
|
||||
|
||||
@ -248,11 +247,11 @@ end = struct
|
||||
|
||||
let to_string t =
|
||||
to_int t
|
||||
|> Int.to_string
|
||||
|> string_of_int
|
||||
|
||||
|
||||
let of_string t =
|
||||
Int.of_string t
|
||||
int_of_string t
|
||||
|> of_int
|
||||
|
||||
|
||||
@ -305,11 +304,11 @@ end = struct
|
||||
|
||||
let to_string t =
|
||||
to_int t
|
||||
|> Int.to_string
|
||||
|> string_of_int
|
||||
|
||||
|
||||
let of_string t =
|
||||
Int.of_string t
|
||||
int_of_string t
|
||||
|> of_int
|
||||
|
||||
|
||||
@ -364,21 +363,21 @@ end = struct
|
||||
|
||||
let to_string t =
|
||||
to_int t
|
||||
|> Int.to_string
|
||||
|> string_of_int
|
||||
|
||||
|
||||
let of_string t =
|
||||
Int.of_string t
|
||||
int_of_string t
|
||||
|> of_int
|
||||
|
||||
|
||||
let to_float t =
|
||||
to_int t
|
||||
|> Float.of_int
|
||||
|> float_of_int
|
||||
|
||||
|
||||
let of_float t =
|
||||
Int.of_float t
|
||||
int_of_float t
|
||||
|> of_int
|
||||
|
||||
end
|
||||
@ -456,7 +455,7 @@ end = struct
|
||||
let doc = "Sampling algorithm : [ Langevin | Brownian ]"
|
||||
|
||||
let of_string s =
|
||||
match String.capitalize (String.strip s) with
|
||||
match String.capitalize_ascii (String.trim s) with
|
||||
| "Langevin" -> Langevin
|
||||
| "Brownian" -> Brownian
|
||||
| x -> failwith ("Sampling should be [ Brownian | Langevin ], not "^x^".")
|
||||
@ -536,13 +535,13 @@ end = struct
|
||||
|
||||
|
||||
let of_string x =
|
||||
Float.of_string x
|
||||
float_of_string x
|
||||
|> of_float
|
||||
|
||||
|
||||
let to_string x =
|
||||
to_float x
|
||||
|> Float.to_string
|
||||
|> string_of_float
|
||||
|
||||
|
||||
end
|
||||
@ -593,13 +592,13 @@ end = struct
|
||||
|
||||
|
||||
let of_string x =
|
||||
Float.of_string x
|
||||
float_of_string x
|
||||
|> of_float
|
||||
|
||||
|
||||
let to_string x =
|
||||
to_float x
|
||||
|> Float.to_string
|
||||
|> string_of_float
|
||||
|
||||
|
||||
end
|
||||
@ -652,13 +651,13 @@ contribution to the norm less than t (au)"
|
||||
|
||||
|
||||
let of_string x =
|
||||
Float.of_string x
|
||||
float_of_string x
|
||||
|> of_float
|
||||
|
||||
|
||||
let to_string x =
|
||||
to_float x
|
||||
|> Float.to_string
|
||||
|> string_of_float
|
||||
|
||||
end
|
||||
|
||||
@ -708,13 +707,13 @@ end = struct
|
||||
|
||||
|
||||
let of_string x =
|
||||
Float.of_string x
|
||||
float_of_string x
|
||||
|> of_float
|
||||
|
||||
|
||||
let to_string x =
|
||||
to_float x
|
||||
|> Float.to_string
|
||||
|> string_of_float
|
||||
|
||||
end
|
||||
|
||||
@ -764,13 +763,13 @@ end = struct
|
||||
|
||||
|
||||
let of_string x =
|
||||
Float.of_string x
|
||||
float_of_string x
|
||||
|> of_float
|
||||
|
||||
|
||||
let to_string x =
|
||||
to_float x
|
||||
|> Float.to_string
|
||||
|> string_of_float
|
||||
|
||||
end
|
||||
|
||||
@ -789,7 +788,7 @@ end = struct
|
||||
let doc = "Type of Jastrow factor [ None | Core | Simple ]"
|
||||
|
||||
let of_string s =
|
||||
match String.capitalize (String.strip s) with
|
||||
match String.capitalize (String.trim s) with
|
||||
| "Core" -> Core
|
||||
| "Simple" -> Simple
|
||||
| "None" -> None
|
||||
@ -841,31 +840,31 @@ end = struct
|
||||
|
||||
|
||||
let read () =
|
||||
List.map Property.all ~f:(fun x -> (x, Property.calc x))
|
||||
List.map (fun x -> (x, Property.calc x)) Property.all
|
||||
|
||||
|
||||
let write l =
|
||||
List.iter l ~f:(fun (x,b) -> Property.set_calc x b)
|
||||
List.iter (fun (x,b) -> Property.set_calc x b) l
|
||||
|
||||
|
||||
let to_string l =
|
||||
List.map l ~f:(fun (x,b) ->
|
||||
List.map (fun (x,b) ->
|
||||
let ch =
|
||||
if b then "X" else " "
|
||||
in
|
||||
Printf.sprintf "(%s) %s" ch (Property.to_string x))
|
||||
|> String.concat ~sep:"\n"
|
||||
Printf.sprintf "(%s) %s" ch (Property.to_string x)) l
|
||||
|> String.concat "\n"
|
||||
|
||||
|
||||
let of_string s =
|
||||
String.split s ~on:'\n'
|
||||
|> List.map ~f:(fun x ->
|
||||
String.split_on_char '\n' s
|
||||
|> List.map (fun x ->
|
||||
let (calc,prop) =
|
||||
String.strip x
|
||||
|> String.rsplit2_exn ~on:' '
|
||||
String.trim x
|
||||
|> String_ext.rsplit2_exn ~on:' '
|
||||
in
|
||||
let prop =
|
||||
String.strip prop
|
||||
String.trim prop
|
||||
|> Property.of_string
|
||||
and calc =
|
||||
match calc with
|
||||
|
||||
@ -1,5 +1,3 @@
|
||||
open Core
|
||||
|
||||
type t =
|
||||
| Srun
|
||||
| MPI
|
||||
@ -50,19 +48,21 @@ let create_nodefile () =
|
||||
in
|
||||
|
||||
let h =
|
||||
String.Table.create ~size:1000 ()
|
||||
Hashtbl.create 1000
|
||||
in
|
||||
|
||||
let in_channel =
|
||||
Unix.open_process_in (launcher_command^" hostname -s")
|
||||
in
|
||||
In_channel.input_lines in_channel
|
||||
|> List.map ~f:String.strip
|
||||
|> List.iter ~f:( fun host ->
|
||||
Hashtbl.change h host (function
|
||||
| Some x -> Some (x+1)
|
||||
| None -> Some 1
|
||||
)
|
||||
String_ext.input_lines in_channel
|
||||
|> List.map String.trim
|
||||
|> List.iter ( fun host ->
|
||||
let n =
|
||||
match Hashtbl.find_opt h host with
|
||||
| Some x -> x+1
|
||||
| None -> 1
|
||||
in
|
||||
Hashtbl.replace h host n
|
||||
);
|
||||
match
|
||||
Unix.close_process_in in_channel
|
||||
@ -80,9 +80,8 @@ let create_nodefile () =
|
||||
fun (node, n) ->
|
||||
Printf.sprintf "%s %d\n" node n
|
||||
in
|
||||
Hashtbl.to_alist h
|
||||
|> List.map ~f
|
||||
|> String.concat
|
||||
Hashtbl.fold (fun k v a -> (f (k,v)) :: a) h []
|
||||
|> String.concat "\n"
|
||||
|
||||
|
||||
|
||||
|
||||
58
ocaml/Makefile
Normal file
58
ocaml/Makefile
Normal file
@ -0,0 +1,58 @@
|
||||
.NOPARALLEL:
|
||||
|
||||
# Check if QMCCHEM_PATH is defined
|
||||
ifndef QMCCHEM_PATH
|
||||
$(info -------------------- Error --------------------)
|
||||
$(info QMCCHEM_PATH undefined. Source the qmcchem.rc script)
|
||||
$(info -----------------------------------------------)
|
||||
$(error )
|
||||
endif
|
||||
|
||||
|
||||
LIBS=
|
||||
PKGS=
|
||||
OCAMLCFLAGS="-g"
|
||||
OCAMLOPTFLAGS="opt -O3 -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
|
||||
OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -ocamlopt $(OCAMLOPTFLAGS)
|
||||
MLLFILES=$(wildcard *.mll)
|
||||
MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml
|
||||
MLIFILES=$(wildcard *.mli)
|
||||
ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
|
||||
ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qmcchem.native
|
||||
|
||||
.PHONY: default
|
||||
|
||||
|
||||
default: $(ALL_EXE)
|
||||
tests: $(ALL_TESTS)
|
||||
|
||||
|
||||
%.inferred.mli: $(MLFILES)
|
||||
$(OCAMLBUILD) $*.inferred.mli -use-ocamlfind $(PKGS)
|
||||
mv _build/$*.inferred.mli .
|
||||
|
||||
%.byte: $(MLFILES) $(MLIFILES)
|
||||
rm -f -- $*
|
||||
$(OCAMLBUILD) $*.byte -use-ocamlfind $(PKGS)
|
||||
ln -s $*.byte $*
|
||||
|
||||
%.native: $(MLFILES) $(MLIFILES)
|
||||
rm -f -- $*
|
||||
$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
|
||||
ln -s $*.native $*
|
||||
|
||||
ezfio.ml: ${QMCCHEM_PATH}/EZFIO/Ocaml/ezfio.ml
|
||||
cp ${QMCCHEM_PATH}/EZFIO/Ocaml/ezfio.ml .
|
||||
|
||||
qptypes_generator.byte: qptypes_generator.ml
|
||||
$(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind
|
||||
|
||||
Qptypes.ml: qptypes_generator.byte
|
||||
./qptypes_generator.byte > Qptypes.ml
|
||||
|
||||
${QMCCHEM_PATH}/EZFIO/Ocaml/ezfio.ml:
|
||||
${MAKE) -C ${QMCCHEM_PATH}/EZFIO/
|
||||
|
||||
clean:
|
||||
rm -rf _build Qptypes.ml $(ALL_EXE) $(ALL_TESTS)
|
||||
|
||||
@ -1,5 +1,3 @@
|
||||
open Core
|
||||
|
||||
(** Directory containing the list of input files. The directory is created is inexistant. *)
|
||||
let input_directory = lazy (
|
||||
|
||||
@ -12,9 +10,8 @@ let input_directory = lazy (
|
||||
in
|
||||
|
||||
begin
|
||||
match ( Sys.is_directory dirname ) with
|
||||
| `No -> Unix.mkdir dirname
|
||||
| _ -> ()
|
||||
if not (Sys.is_directory dirname) then
|
||||
Unix.mkdir dirname 0o777
|
||||
end ;
|
||||
|
||||
dirname
|
||||
@ -83,14 +80,17 @@ let files_to_track = [
|
||||
|
||||
(** Get an MD5 ke from the content of a file. *)
|
||||
let hash_file filename =
|
||||
match Sys.is_file filename with
|
||||
| `Yes ->
|
||||
if Sys.file_exists filename then
|
||||
begin
|
||||
In_channel.with_file filename ~f:(fun ic ->
|
||||
let ic = open_in filename in
|
||||
let result =
|
||||
Cryptokit.hash_channel (Cryptokit.Hash.md5 ()) ic
|
||||
|> Cryptokit.transform_string (Cryptokit.Hexa.encode ()) )
|
||||
|> Cryptokit.transform_string (Cryptokit.Hexa.encode ())
|
||||
in
|
||||
close_in ic;
|
||||
result
|
||||
end
|
||||
| _ -> ""
|
||||
else ""
|
||||
|
||||
|
||||
(** Cache containing the current value of the MD5 hash. *)
|
||||
@ -111,9 +111,9 @@ let hash () =
|
||||
in
|
||||
let md5_string =
|
||||
files_to_track
|
||||
|> List.map ~f:(fun x -> Printf.sprintf "%s/%s" ezfio_filename x)
|
||||
|> List.map ~f:hash_file
|
||||
|> String.concat
|
||||
|> List.map (fun x -> Printf.sprintf "%s/%s" ezfio_filename x)
|
||||
|> List.map hash_file
|
||||
|> String.concat ""
|
||||
in
|
||||
|
||||
let new_md5 =
|
||||
|
||||
@ -1,22 +1,18 @@
|
||||
open Core
|
||||
|
||||
|
||||
(** QMC=Chem installation directory *)
|
||||
let root = lazy (
|
||||
match ( Sys.getenv "QMCCHEM_PATH" ) with
|
||||
| Some x -> x
|
||||
| None -> failwith "QMCCHEM_PATH environment variable not set"
|
||||
try Sys.getenv "QMCCHEM_PATH" with
|
||||
| Not_found -> failwith "QMCCHEM_PATH environment variable not set"
|
||||
)
|
||||
|
||||
|
||||
(* PATH environment variable as a list of strings *)
|
||||
let path = lazy (
|
||||
let p =
|
||||
match Sys.getenv "PATH" with
|
||||
| None -> failwith "PATH environment variable is not set"
|
||||
| Some p -> p
|
||||
try Sys.getenv "PATH" with
|
||||
| Not_found -> failwith "PATH environment variable is not set"
|
||||
in
|
||||
String.split ~on:':' p
|
||||
String.split_on_char ':' p
|
||||
)
|
||||
|
||||
|
||||
@ -30,9 +26,10 @@ let full_path exe =
|
||||
let fp =
|
||||
Filename.concat head exe
|
||||
in
|
||||
match (Sys.is_file fp) with
|
||||
| `Yes -> Some fp
|
||||
| _ -> in_path_rec tail
|
||||
if Sys.file_exists fp then
|
||||
Some fp
|
||||
else
|
||||
in_path_rec tail
|
||||
end
|
||||
in
|
||||
Lazy.force path
|
||||
@ -42,7 +39,7 @@ let full_path exe =
|
||||
|
||||
(* True if an executable is in the PATH *)
|
||||
let in_path x =
|
||||
match (full_path x) with
|
||||
match full_path x with
|
||||
| Some _ -> true
|
||||
| None -> false
|
||||
|
||||
@ -51,13 +48,13 @@ let has_parallel = lazy( in_path "parallel" )
|
||||
let has_mpirun = lazy( in_path "mpirun" )
|
||||
let has_srun = lazy( in_path "parallel" )
|
||||
let has_qmc = lazy( in_path "qmc" )
|
||||
let has_qmc_mic = lazy( in_path "qmc_mic" )
|
||||
|
||||
|
||||
let mpirun = lazy (
|
||||
match Sys.getenv "QMCCHEM_MPIRUN" with
|
||||
| None -> "mpirun"
|
||||
| Some p -> p
|
||||
try
|
||||
Sys.getenv "QMCCHEM_MPIRUN"
|
||||
with
|
||||
| Not_found -> "mpirun"
|
||||
)
|
||||
|
||||
let qmcchem = lazy(
|
||||
@ -69,9 +66,7 @@ and qmc = lazy(
|
||||
and qmcchem_info = lazy(
|
||||
Filename.concat (Lazy.force root) "bin/qmcchem_info"
|
||||
)
|
||||
and qmc_mic = lazy(
|
||||
Filename.concat (Lazy.force root) "bin/qmc_mic"
|
||||
)
|
||||
|
||||
and qmc_create_walkers = lazy(
|
||||
Filename.concat (Lazy.force root) "bin/qmc_create_walkers"
|
||||
)
|
||||
@ -87,28 +82,35 @@ let hostname = lazy (
|
||||
)
|
||||
|
||||
|
||||
external get_ipv4_address_for_interface : string -> string =
|
||||
"get_ipv4_address_for_interface"
|
||||
|
||||
|
||||
let ip_address = lazy (
|
||||
match Sys.getenv "QMCCHEM_NIC" with
|
||||
| None ->
|
||||
let interface =
|
||||
try Some (Sys.getenv "QMCCHEM_NIC")
|
||||
with Not_found -> None
|
||||
in
|
||||
match interface with
|
||||
| None ->
|
||||
begin
|
||||
try
|
||||
Lazy.force hostname
|
||||
|> Unix.Inet_addr.of_string_or_getbyname
|
||||
|> Unix.Inet_addr.to_string
|
||||
let host =
|
||||
Lazy.force hostname
|
||||
|> Unix.gethostbyname
|
||||
in
|
||||
Unix.string_of_inet_addr host.h_addr_list.(0);
|
||||
with
|
||||
| Unix.Unix_error _ ->
|
||||
failwith "Unable to find IP address from host name."
|
||||
end
|
||||
| Some interface ->
|
||||
begin
|
||||
try
|
||||
ok_exn Linux_ext.get_ipv4_address_for_interface interface
|
||||
with
|
||||
| Unix.Unix_error _ ->
|
||||
Lazy.force hostname
|
||||
|> Unix.Inet_addr.of_string_or_getbyname
|
||||
|> Unix.Inet_addr.to_string
|
||||
end
|
||||
let result = get_ipv4_address_for_interface interface in
|
||||
if String.sub result 0 5 = "error" then
|
||||
Printf.sprintf "Unable to use network interface %s" interface
|
||||
|> failwith
|
||||
else
|
||||
result
|
||||
)
|
||||
|
||||
|
||||
|
||||
@ -1,5 +1,3 @@
|
||||
open Core
|
||||
|
||||
let file_header filename = Printf.sprintf
|
||||
"
|
||||
+----------------------------------------------------------------+
|
||||
@ -12,7 +10,7 @@ Editing file `%s`
|
||||
|
||||
let make_header s =
|
||||
let l = String.length s in
|
||||
"\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
|
||||
"\n\n"^s^"\n"^(String.init l (fun _ -> '='))^"\n\n"
|
||||
|
||||
|
||||
type field =
|
||||
@ -84,11 +82,11 @@ let create_temp_file ?temp_filename ezfio_filename fields =
|
||||
| None -> Filename.temp_file "qmcchem_edit_" ".rst"
|
||||
| Some name -> name
|
||||
in
|
||||
Out_channel.with_file filename ~f:(fun out_channel ->
|
||||
(file_header ezfio_filename) :: (List.map ~f:get fields)
|
||||
|> String.concat ~sep:"\n"
|
||||
|> Out_channel.output_string out_channel
|
||||
)
|
||||
let out_channel = open_out filename in
|
||||
(file_header ezfio_filename) :: (List.map get fields)
|
||||
|> String.concat "\n"
|
||||
|> output_string out_channel
|
||||
; close_out out_channel
|
||||
; filename
|
||||
|
||||
|
||||
@ -104,7 +102,7 @@ let write_input_in_ezfio ezfio_filename fields =
|
||||
let input_filename =
|
||||
create_temp_file ~temp_filename ezfio_filename fields
|
||||
in
|
||||
assert (Sys.file_exists_exn input_filename)
|
||||
assert (Sys.file_exists input_filename)
|
||||
|
||||
|
||||
(** Run the edit command *)
|
||||
@ -133,19 +131,19 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
|
||||
in ();
|
||||
in
|
||||
|
||||
handle_option Input.Ref_energy.(of_float , write) e;
|
||||
handle_option Input.Trial_wf_energy.(of_float , write) et;
|
||||
handle_option Input.Ref_energy.(of_string, write) e;
|
||||
handle_option Input.Trial_wf_energy.(of_string, write) et;
|
||||
handle_option Input.Jastrow_type.(of_string, write) j;
|
||||
handle_option Input.Block_time.(of_int , write) l;
|
||||
handle_option Input.Block_time.(of_string, write) l;
|
||||
handle_option Input.Method.(of_string, write) m;
|
||||
handle_option Input.Stop_time.(of_int , write) t;
|
||||
handle_option Input.Stop_time.(of_string, write) t;
|
||||
handle_option Input.Sampling.(of_string, write) s;
|
||||
handle_option Input.Fitcusp_factor.(of_float , write) f;
|
||||
handle_option Input.Time_step.(of_float , write) ts;
|
||||
handle_option Input.Walk_num.(of_int , write) w;
|
||||
handle_option Input.Walk_num_tot.(of_int , write) wt;
|
||||
handle_option Input.CI_threshold.(of_float , write) n;
|
||||
handle_option Input.SRMC_projection_time.(of_float , write) p;
|
||||
handle_option Input.Fitcusp_factor.(of_string, write) f;
|
||||
handle_option Input.Time_step.(of_string, write) ts;
|
||||
handle_option Input.Walk_num.(of_string, write) w;
|
||||
handle_option Input.Walk_num_tot.(of_string, write) wt;
|
||||
handle_option Input.CI_threshold.(of_string, write) n;
|
||||
handle_option Input.SRMC_projection_time.(of_string, write) p;
|
||||
|
||||
|
||||
let fields =
|
||||
@ -179,21 +177,24 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
|
||||
if (not !interactive) then
|
||||
failwith "Input file not allowed with command line arguments"
|
||||
else
|
||||
begin
|
||||
let rc =
|
||||
Printf.sprintf "cp %s %s" filename temp_filename
|
||||
|> Sys.command_exn ;
|
||||
end
|
||||
|> Sys.command
|
||||
in
|
||||
assert (rc = 0)
|
||||
end
|
||||
| None ->
|
||||
begin
|
||||
(* Open the temp file with external editor *)
|
||||
let editor =
|
||||
match Sys.getenv "EDITOR" with
|
||||
| Some editor -> editor
|
||||
| None -> "vi"
|
||||
try Sys.getenv "EDITOR" with
|
||||
| Not_found -> "vi"
|
||||
in
|
||||
Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
|
||||
|> Sys.command_exn
|
||||
let rc =
|
||||
Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
|
||||
|> Sys.command
|
||||
in
|
||||
assert (rc = 0)
|
||||
end
|
||||
in
|
||||
|
||||
@ -203,18 +204,20 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
|
||||
and re_prop =
|
||||
Str.regexp "([ xX]) .*$"
|
||||
and raw_data =
|
||||
In_channel.with_file temp_filename ~f:In_channel.input_lines
|
||||
let ic = open_in temp_filename in
|
||||
let result = String_ext.input_lines ic in
|
||||
close_in ic ; result
|
||||
in
|
||||
let data =
|
||||
( List.filter raw_data ~f:(fun x -> Str.string_match re_data x 0)
|
||||
|> List.map ~f:String.strip ) @
|
||||
( List.filter (fun x -> Str.string_match re_data x 0) raw_data
|
||||
|> List.map String.trim ) @
|
||||
[
|
||||
List.filter raw_data ~f:(fun x -> Str.string_match re_prop x 0)
|
||||
|> List.map ~f:String.strip
|
||||
|> String.concat ~sep:"\n" ]
|
||||
List.filter (fun x -> Str.string_match re_prop x 0) raw_data
|
||||
|> List.map String.trim
|
||||
|> String.concat "\n" ]
|
||||
in
|
||||
let open Input in
|
||||
List.iter2_exn data fields ~f:(fun s f ->
|
||||
List.iter2 (fun s f ->
|
||||
try
|
||||
begin
|
||||
match f with
|
||||
@ -235,7 +238,7 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
|
||||
end
|
||||
with
|
||||
| Failure msg -> Printf.eprintf "%s\n" msg
|
||||
);
|
||||
) data fields ;
|
||||
|
||||
(* Remove temp_file *)
|
||||
Sys.remove temp_filename;
|
||||
@ -244,27 +247,26 @@ 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") (QmcMd5.hash ())
|
||||
in
|
||||
let rec clean_dir y =
|
||||
match Sys.is_directory y with
|
||||
| `Yes ->
|
||||
Sys.ls_dir y
|
||||
|> List.map ~f:(Filename.concat y)
|
||||
|> List.iter ~f:(function x ->
|
||||
match ( Sys.is_directory x, Sys.is_file x ) with
|
||||
| (`Yes, _) -> clean_dir x
|
||||
| (_, `Yes) -> Sys.remove x
|
||||
| (_,_) -> ()
|
||||
);
|
||||
begin
|
||||
let dirname =
|
||||
Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
|
||||
in
|
||||
let rec clean_dir y =
|
||||
if Sys.is_directory y then
|
||||
begin
|
||||
Sys.readdir y
|
||||
|> Array.map (fun x -> Filename.concat y x)
|
||||
|> Array.iter (function x ->
|
||||
if Sys.is_directory x then
|
||||
clean_dir x
|
||||
else
|
||||
Sys.remove x
|
||||
);
|
||||
Unix.rmdir y
|
||||
| `Unknown
|
||||
| `No -> ()
|
||||
in clean_dir dirname;
|
||||
Printf.printf "Blocks cleared\n"
|
||||
end
|
||||
end
|
||||
in clean_dir dirname;
|
||||
Printf.printf "Blocks cleared\n"
|
||||
end
|
||||
;
|
||||
|
||||
Input.validate ();
|
||||
@ -272,51 +274,96 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
|
||||
write_input_in_ezfio ezfio_filename fields
|
||||
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
empty
|
||||
+> flag "c" no_arg
|
||||
~doc:(" Clear blocks")
|
||||
+> flag "f" (optional float)
|
||||
~doc:("float "^Input.Fitcusp_factor.doc)
|
||||
+> flag "t" (optional int)
|
||||
~doc:("seconds "^Input.Stop_time.doc)
|
||||
+> flag "l" (optional int)
|
||||
~doc:("seconds "^Input.Block_time.doc)
|
||||
+> flag "m" (optional string)
|
||||
~doc:("method "^Input.Method.doc)
|
||||
+> flag "e" (optional float)
|
||||
~doc:("energy "^Input.Ref_energy.doc)
|
||||
+> flag "et" (optional float)
|
||||
~doc:("energy "^Input.Trial_wf_energy.doc)
|
||||
+> flag "s" (optional string)
|
||||
~doc:("sampling "^Input.Sampling.doc)
|
||||
+> flag "ts" (optional float)
|
||||
~doc:("time_step "^Input.Time_step.doc)
|
||||
+> flag "w" (optional int)
|
||||
~doc:("walk_num "^Input.Walk_num.doc)
|
||||
+> flag "wt" (optional int)
|
||||
~doc:("walk_num_tot "^Input.Walk_num_tot.doc)
|
||||
+> flag "n" (optional float)
|
||||
~doc:("norm "^Input.CI_threshold.doc)
|
||||
+> flag "j" (optional string)
|
||||
~doc:("jastrow_type "^Input.Jastrow_type.doc)
|
||||
+> flag "p" (optional float)
|
||||
~doc:("projection_time "^Input.SRMC_projection_time.doc)
|
||||
+> anon ("ezfio_file" %: string)
|
||||
+> anon (maybe ("input" %: string))
|
||||
;;
|
||||
let () =
|
||||
let open Command_line in
|
||||
begin
|
||||
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");
|
||||
set_description_doc "Edits input data";
|
||||
|
||||
let command =
|
||||
Command.basic_spec
|
||||
~summary: "Edit input data"
|
||||
~readme:(fun () ->
|
||||
"
|
||||
Edit input data
|
||||
")
|
||||
spec
|
||||
(fun c f t l m e et s ts w wt n j p ezfio_file input () ->
|
||||
run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file )
|
||||
[ { short='c' ; long="clear" ; opt=Optional ;
|
||||
doc="Clears blocks" ;
|
||||
arg=Without_arg ; };
|
||||
|
||||
{ short='e' ; long="ref-energy" ; opt=Optional ;
|
||||
doc=Input.Ref_energy.doc;
|
||||
arg=With_arg "<float>"; };
|
||||
|
||||
{ short='f' ; long="fitcusp" ; opt=Optional ;
|
||||
doc=Input.Fitcusp_factor.doc;
|
||||
arg=With_arg "<float>"; };
|
||||
|
||||
{ short='i' ; long="time-step" ; opt=Optional ;
|
||||
doc=Input.Time_step.doc;
|
||||
arg=With_arg "<float>"; };
|
||||
|
||||
{ short='j' ; long="jastrow" ; opt=Optional ;
|
||||
doc=Input.Jastrow_type.doc;
|
||||
arg=With_arg "<string>"; };
|
||||
|
||||
{ short='l' ; long="block-time" ; opt=Optional ;
|
||||
doc=Input.Block_time.doc;
|
||||
arg=With_arg "<int>"; };
|
||||
|
||||
{ short='m' ; long="method" ; opt=Optional ;
|
||||
doc=Input.Method.doc;
|
||||
arg=With_arg "<string>"; };
|
||||
|
||||
{ short='n' ; long="norm" ; opt=Optional ;
|
||||
doc=Input.CI_threshold.doc;
|
||||
arg=With_arg "<float>"; };
|
||||
|
||||
{ short='p' ; long="projection-time" ; opt=Optional ;
|
||||
doc=Input.SRMC_projection_time.doc;
|
||||
arg=With_arg "<float>"; };
|
||||
|
||||
{ short='r' ; long="trial-energy" ; opt=Optional ;
|
||||
doc=Input.Trial_wf_energy.doc;
|
||||
arg=With_arg "<float>"; };
|
||||
|
||||
{ short='s' ; long="sampling" ; opt=Optional ;
|
||||
doc=Input.Sampling.doc;
|
||||
arg=With_arg "<string>"; };
|
||||
|
||||
{ short='t' ; long="stop-time" ; opt=Optional ;
|
||||
doc=Input.Stop_time.doc;
|
||||
arg=With_arg "<int>"; };
|
||||
|
||||
{ short='w' ; long="walk-num" ; opt=Optional ;
|
||||
doc=Input.Walk_num.doc;
|
||||
arg=With_arg "<int>"; };
|
||||
|
||||
{ short='x' ; long="walk-num-tot" ; opt=Optional ;
|
||||
doc=Input.Walk_num_tot.doc;
|
||||
arg=With_arg "<int>"; };
|
||||
|
||||
anonymous "EZFIO_DIR" Mandatory "EZFIO directory";
|
||||
anonymous "FILE" Optional "Name of the input file";
|
||||
]
|
||||
|> set_specs ;
|
||||
end;
|
||||
|
||||
let c = Command_line.get_bool "clear" in
|
||||
let f = Command_line.get "fitcusp" in
|
||||
let t = Command_line.get "stop-time" in
|
||||
let l = Command_line.get "block-time" in
|
||||
let m = Command_line.get "method" in
|
||||
let e = Command_line.get "ref-energy" in
|
||||
let et = Command_line.get "trial-energy" in
|
||||
let s = Command_line.get "stop-time" in
|
||||
let ts = Command_line.get "time-step" in
|
||||
let w = Command_line.get "walk-num" in
|
||||
let wt = Command_line.get "walk-num-tot" in
|
||||
let n = Command_line.get "norm" in
|
||||
let j = Command_line.get "jastrow" in
|
||||