mirror of https://gitlab.com/scemama/qmcchem.git
316 lines
9.6 KiB
OCaml
316 lines
9.6 KiB
OCaml
open Core.Std
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let file_header filename = Printf.sprintf
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"
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+----------------------------------------------------------------+
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| QMC=Chem |
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+----------------------------------------------------------------+
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Editing file `%s`
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" filename
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let make_header s =
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let l = String.length s in
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"\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
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type field =
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| Block_time
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| Walk_num
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| Walk_num_tot
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| Stop_time
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| Fitcusp_factor
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| Method
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| Sampling
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| Ref_energy
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| CI_threshold
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| Time_step
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| SRMC_projection_time
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| Jastrow_type
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| Properties
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let get field =
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let option_to_string read to_string doc =
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let value =
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read () |> to_string
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in
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Printf.sprintf "%s ::\n\n %s\n\n" doc value
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in
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let option_to_string_prop read to_string doc =
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let value =
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read () |> to_string
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in
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Printf.sprintf "%s :\n\n%s\n\n" doc value
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in
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let open Input in
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match field with
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| Block_time ->
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option_to_string Block_time.read Block_time.to_string Block_time.doc
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| Walk_num ->
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option_to_string Walk_num.read Walk_num.to_string Walk_num.doc
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| Walk_num_tot ->
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option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc
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| Stop_time ->
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option_to_string Stop_time.read Stop_time.to_string Stop_time.doc
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| Fitcusp_factor ->
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option_to_string Fitcusp_factor.read Fitcusp_factor.to_string Fitcusp_factor.doc
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| Method ->
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option_to_string Method.read Method.to_string Method.doc
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| Sampling ->
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option_to_string Sampling.read Sampling.to_string Sampling.doc
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| Ref_energy ->
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option_to_string Ref_energy.read Ref_energy.to_string Ref_energy.doc
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| CI_threshold ->
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option_to_string CI_threshold.read CI_threshold.to_string CI_threshold.doc
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| Time_step ->
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option_to_string Time_step.read Time_step.to_string Time_step.doc
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| SRMC_projection_time ->
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option_to_string SRMC_projection_time.read SRMC_projection_time.to_string SRMC_projection_time.doc
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| Jastrow_type ->
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option_to_string Jastrow_type.read Jastrow_type.to_string Jastrow_type.doc
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| Properties ->
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option_to_string_prop Properties.read Properties.to_string Properties.doc
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let create_temp_file ?temp_filename ezfio_filename fields =
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let filename =
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match temp_filename with
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| None -> Filename.temp_file "qmcchem_edit_" ".rst"
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| Some name -> name
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in
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Out_channel.with_file filename ~f:(fun out_channel ->
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(file_header ezfio_filename) :: (List.map ~f:get fields)
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|> String.concat ~sep:"\n"
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|> Out_channel.output_string out_channel
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)
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; filename
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(** Write the input file corresponding to the MD5 key *)
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let write_input_in_ezfio ezfio_filename fields =
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let dirname =
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Lazy.force Md5.input_directory
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in
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let temp_filename =
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Md5.hash ()
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|> Filename.concat dirname
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in
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let input_filename =
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create_temp_file ~temp_filename ezfio_filename fields
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in
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assert (Sys.file_exists_exn input_filename)
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(** Run the edit command *)
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let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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let interactive = ref (
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if c then
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false
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else
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true
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)
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in
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(* Open EZFIO *)
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Qputils.set_ezfio_filename ezfio_filename;
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let handle_option (type_conv, write) x =
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let () =
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match x with
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| Some x ->
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begin
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type_conv x |> write;
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interactive := false;
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end
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| None -> ()
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in ();
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in
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handle_option Input.Ref_energy.(of_float , write) e;
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handle_option Input.Jastrow_type.(of_string, write) j;
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handle_option Input.Block_time.(of_int , write) l;
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handle_option Input.Method.(of_string, write) m;
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handle_option Input.Stop_time.(of_int , write) t;
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handle_option Input.Sampling.(of_string, write) s;
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handle_option Input.Fitcusp_factor.(of_float , write) f;
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handle_option Input.Time_step.(of_float , write) ts;
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handle_option Input.Walk_num.(of_int , write) w;
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handle_option Input.Walk_num_tot.(of_int , write) wt;
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handle_option Input.CI_threshold.(of_float , write) n;
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handle_option Input.SRMC_projection_time.(of_float , write) p;
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let fields =
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[
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Stop_time ;
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Block_time ;
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Method ;
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Sampling ;
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Time_step ;
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SRMC_projection_time ;
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Ref_energy ;
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Walk_num ;
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Walk_num_tot ;
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Fitcusp_factor ;
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CI_threshold ;
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Jastrow_type ;
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Properties ;
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]
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in
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if (!interactive) then
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begin
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let temp_filename =
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create_temp_file ezfio_filename fields
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in
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let () =
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match input with
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| Some filename ->
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begin
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if (not !interactive) then
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failwith "Input file not allowed with command line arguments"
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else
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begin
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Printf.sprintf "cp %s %s" filename temp_filename
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|> Sys.command_exn ;
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end
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end
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| None ->
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begin
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(* Open the temp file with external editor *)
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let editor =
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match Sys.getenv "EDITOR" with
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| Some editor -> editor
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| None -> "vi"
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in
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Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
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|> Sys.command_exn
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end
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in
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(* Re-read the temp file *)
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let re_data =
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Str.regexp " .+ *$"
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and re_prop =
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Str.regexp "([ xX]) .*$"
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and raw_data =
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In_channel.with_file temp_filename ~f:In_channel.input_lines
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in
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let data =
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( List.filter raw_data ~f:(fun x -> Str.string_match re_data x 0)
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|> List.map ~f:String.strip ) @
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[
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List.filter raw_data ~f:(fun x -> Str.string_match re_prop x 0)
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|> List.map ~f:String.strip
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|> String.concat ~sep:"\n" ]
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in
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let open Input in
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List.iter2_exn data fields ~f:(fun s f ->
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try
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begin
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match f with
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| Stop_time -> Stop_time.(of_string s |> write)
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| Fitcusp_factor -> Fitcusp_factor.(of_string s |> write)
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| Block_time -> Block_time.(of_string s |> write)
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| Method -> Method.(of_string s |> write)
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| Ref_energy -> Ref_energy.(of_string s |> write)
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| Sampling -> Sampling.(of_string s |> write)
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| Time_step -> Time_step.(of_string s |> write)
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| SRMC_projection_time -> SRMC_projection_time.(of_string s |> write)
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| Walk_num -> Walk_num.(of_string s |> write)
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| Walk_num_tot -> Walk_num_tot.(of_string s |> write)
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| CI_threshold -> CI_threshold.(of_string s |> write)
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| Jastrow_type -> Jastrow_type.(of_string s |> write)
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| Properties -> Properties.(of_string s |> write)
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end
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with
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| Failure msg -> Printf.eprintf "%s\n" msg
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);
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(* Remove temp_file *)
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Sys.remove temp_filename;
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end
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;
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if c then
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begin
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let dirname =
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Filename.concat (Filename.concat ezfio_filename "blocks") (Md5.hash ())
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in
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let rec clean_dir y =
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match Sys.is_directory y with
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| `Yes ->
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Sys.ls_dir y
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|> List.map ~f:(Filename.concat y)
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|> List.iter ~f:(function x ->
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match ( Sys.is_directory x, Sys.is_file x ) with
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| (`Yes, _) -> clean_dir x
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| (_, `Yes) -> Sys.remove x
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| (_,_) -> ()
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);
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Unix.rmdir y
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| `Unknown
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| `No -> ()
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in clean_dir dirname;
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Printf.printf "Blocks cleared\n"
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end
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;
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Input.validate ();
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Md5.reset_hash ();
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write_input_in_ezfio ezfio_filename fields
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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" no_arg
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~doc:(" Clear blocks")
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+> flag "f" (optional float)
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~doc:("float "^Input.Fitcusp_factor.doc)
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+> flag "t" (optional int)
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~doc:("seconds "^Input.Stop_time.doc)
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+> flag "l" (optional int)
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~doc:("seconds "^Input.Block_time.doc)
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+> flag "m" (optional string)
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~doc:("method "^Input.Method.doc)
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+> flag "e" (optional float)
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~doc:("energy "^Input.Ref_energy.doc)
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+> flag "s" (optional string)
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~doc:("sampling "^Input.Sampling.doc)
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+> flag "ts" (optional float)
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~doc:("time_step "^Input.Time_step.doc)
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+> flag "w" (optional int)
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~doc:("walk_num "^Input.Walk_num.doc)
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+> flag "wt" (optional int)
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~doc:("walk_num_tot "^Input.Walk_num_tot.doc)
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+> flag "n" (optional float)
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~doc:("norm "^Input.CI_threshold.doc)
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+> flag "j" (optional string)
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~doc:("jastrow_type "^Input.Jastrow_type.doc)
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+> flag "p" (optional float)
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~doc:("projection_time "^Input.SRMC_projection_time.doc)
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+> anon ("ezfio_file" %: string)
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+> anon (maybe ("input" %: string))
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;;
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let command =
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Command.basic
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~summary: "Edit input data"
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~readme:(fun () ->
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"
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Edit input data
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")
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spec
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(fun c f t l m e s ts w wt n j p ezfio_file input () ->
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run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file )
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