mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-19 04:22:21 +01:00
Anthony Scemama
c56c3ea851
- Implemented SRMC and DMC - Using (E_new+E_old)/2 in DMC weight reduces time step errors - Branching weight is present in E_loc accumulation - Introduces Error in Message.ml
114 lines
2.5 KiB
OCaml
114 lines
2.5 KiB
OCaml
open Core.Std
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let run ?c ?d ~l ezfio_filename =
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Qputils.set_ezfio_filename ezfio_filename;
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let input_directory =
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Lazy.force Md5.input_directory
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in
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let handle_options () =
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let current_md5 =
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Md5.hash ()
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in
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let filename_of_key key =
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Filename.concat input_directory key
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in
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let key_is_valid key =
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let filename =
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filename_of_key key
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in
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Sys.file_exists_exn filename
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in
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let () =
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match c with
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| None -> ()
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| Some new_md5 ->
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if (key_is_valid new_md5) then
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Qmcchem_edit.run ~c:false ~input:(filename_of_key new_md5) ezfio_filename
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else
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failwith ("Error: " ^ new_md5 ^ " does not exist")
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in
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let () =
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match l with
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| false -> ()
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| true ->
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Sys.ls_dir input_directory
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|> List.iter ~f:(fun md5 ->
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let filename =
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Filename.concat input_directory md5
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in
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let this =
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if (md5 = current_md5) then
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"<-"
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else
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""
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in
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let date =
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(Unix.stat filename).Unix.st_mtime
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in
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let date =
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Unix.strftime (Unix.localtime date) "%a, %d %b %Y %T %z"
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in
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Printf.printf "%s : %s %s\n" md5 date this)
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in
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let () =
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match d with
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| None -> ()
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| Some other_key ->
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if (key_is_valid other_key) then
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let command =
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String.concat ~sep:" "
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[ "diff" ; "-u" ; "-w" ;
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(filename_of_key current_md5) ;
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(filename_of_key other_key) ]
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in
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match (Unix.system command) with
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| _ -> ()
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else
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failwith ("Error: " ^ other_key ^ " does not exist")
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in
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()
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in
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match (c,d,l) with
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| (None,None,false) ->
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Printf.printf "Current key :\n%s\n" (Md5.hash ())
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| _ -> handle_options ()
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let spec =
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let open Command.Spec in
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empty
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+> flag "c" (optional string)
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~doc:("<key> Change to input to <key>")
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+> flag "d" (optional string)
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~doc:("<key> Show input differences with <key>")
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+> flag "l" no_arg
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~doc:(" List all the saved MD5 keys.")
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+> anon ("ezfio_file" %: string)
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let command =
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Command.basic
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~summary: "Manipulate input MD5 keys"
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~readme:(fun () ->
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"
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Manipulate input MD5 keys
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")
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spec
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(fun c d l ezfio_file () -> run ?c ?d ~l ezfio_file )
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