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https://github.com/LCPQ/quantum_package
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Removed qp_edit.ml from repository
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ocaml/qp_edit.ml
314
ocaml/qp_edit.ml
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open Qputils;;
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open Qptypes;;
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open Core.Std;;
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(** Interactive editing of the input.
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WARNING
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This file is autogenerad by
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`${QP_ROOT}/script/ezfio_interface/ei_handler.py`
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*)
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(** Keywords used to define input sections *)
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type keyword =
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| Ao_basis
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| Determinants_by_hand
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| Electrons
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| Mo_basis
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| Nuclei
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| Hartree_fock
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| Pseudo
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| Integrals_bielec
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| Perturbation
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| Properties
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| Foboci
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| Determinants
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;;
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let keyword_to_string = function
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| Ao_basis -> "AO basis"
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| Determinants_by_hand -> "Determinants_by_hand"
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| Electrons -> "Electrons"
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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| Hartree_fock -> "Hartree_fock"
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| Pseudo -> "Pseudo"
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| Integrals_bielec -> "Integrals_bielec"
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| Perturbation -> "Perturbation"
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| Properties -> "Properties"
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| Foboci -> "Foboci"
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| Determinants -> "Determinants"
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;;
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(** Create the header of the temporary file *)
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let file_header filename =
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Printf.sprintf "
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==================================================================
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Quantum Package
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==================================================================
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Editing file `%s`
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" filename
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;;
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(** Creates the header of a section *)
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let make_header kw =
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let s = keyword_to_string kw in
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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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;;
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(** Returns the rst string of section [s] *)
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let get s =
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let header = (make_header s) in
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let f (read,to_rst) =
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match read () with
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| Some text -> header ^ (Rst_string.to_string (to_rst text))
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| None -> ""
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in
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let rst =
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try
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begin
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let open Input in
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match s with
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| Mo_basis ->
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f Mo_basis.(read, to_rst)
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| Electrons ->
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f Electrons.(read, to_rst)
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| Nuclei ->
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f Nuclei.(read, to_rst)
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| Ao_basis ->
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f Ao_basis.(read, to_rst)
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| Determinants_by_hand ->
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f Determinants_by_hand.(read, to_rst)
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| Hartree_fock ->
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f Hartree_fock.(read, to_rst)
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| Pseudo ->
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f Pseudo.(read, to_rst)
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| Integrals_bielec ->
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f Integrals_bielec.(read, to_rst)
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| Perturbation ->
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f Perturbation.(read, to_rst)
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| Properties ->
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f Properties.(read, to_rst)
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| Foboci ->
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f Foboci.(read, to_rst)
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| Determinants ->
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f Determinants.(read, to_rst)
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end
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with
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| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
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in
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rst
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;;
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(** Applies the changes from the string [str] corresponding to section [s] *)
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let set str s =
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let header = (make_header s) in
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match String.substr_index ~pos:0 ~pattern:header str with
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| None -> ()
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| Some idx ->
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begin
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let index_begin = idx + (String.length header) in
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let index_end =
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match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
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~pattern:"==" str) with
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| Some i -> i
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| None -> String.length str
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in
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let l = index_end - index_begin in
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let str = String.sub ~pos:index_begin ~len:l str
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|> Rst_string.of_string
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in
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let write (of_rst,w) s =
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try
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match of_rst str with
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| Some data -> w data
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| None -> ()
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with
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| _ -> (Printf.eprintf "Info: Read error in %s\n%!"
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(keyword_to_string s); ignore (of_rst str) )
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in
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let open Input in
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match s with
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| Hartree_fock -> write Hartree_fock.(of_rst, write) s
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| Pseudo -> write Pseudo.(of_rst, write) s
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| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
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| Perturbation -> write Perturbation.(of_rst, write) s
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| Properties -> write Properties.(of_rst, write) s
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| Foboci -> write Foboci.(of_rst, write) s
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| Determinants -> write Determinants.(of_rst, write) s
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| Electrons -> write Electrons.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Nuclei -> write Nuclei.(of_rst, write) s
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| Ao_basis -> () (* TODO *)
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| Mo_basis -> () (* TODO *)
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end
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;;
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(** Creates the temporary file for interactive editing *)
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let create_temp_file ezfio_filename fields =
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let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
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begin
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Out_channel.with_file temp_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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end
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; temp_filename
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;;
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let run check_only ezfio_filename =
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(* Open EZFIO *)
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith (ezfio_filename^" does not exists");
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Ezfio.set_file ezfio_filename;
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(*
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let output = (file_header ezfio_filename) :: (
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List.map ~f:get [
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Ao_basis ;
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Mo_basis ;
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])
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in
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String.concat output
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|> print_string
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*)
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let tasks = [
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Nuclei ;
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Ao_basis;
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Electrons ;
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Hartree_fock ;
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Pseudo ;
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Integrals_bielec ;
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Perturbation ;
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Properties ;
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Foboci ;
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Determinants ;
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Mo_basis;
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Determinants_by_hand ;
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]
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in
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(* Create the temp file *)
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let temp_filename = create_temp_file ezfio_filename tasks in
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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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match check_only with
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| true -> ()
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| false ->
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Printf.sprintf "%s %s" editor temp_filename
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|> Sys.command_exn
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;
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(* Re-read the temp file *)
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let temp_string =
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In_channel.with_file temp_filename ~f:(fun in_channel ->
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In_channel.input_all in_channel)
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in
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List.iter ~f:(fun x -> set temp_string x) tasks;
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(* Remove temp_file *)
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Sys.remove temp_filename;
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;;
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(** Create a backup file in case of an exception *)
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let create_backup ezfio_filename =
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Printf.sprintf "
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rm -f %s/backup.tgz ;
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tar -zcf .backup.tgz %s && mv .backup.tgz %s/backup.tgz
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"
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ezfio_filename ezfio_filename ezfio_filename
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|> Sys.command_exn
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;;
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(** Restore the backup file when an exception occuprs *)
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let restore_backup ezfio_filename =
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Printf.sprintf "tar -zxf %s/backup.tgz"
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ezfio_filename
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|> Sys.command_exn
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;;
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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:"Checks the input data"
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(*
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+> flag "o" (optional string)
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~doc:"Prints output data"
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*)
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+> anon ("ezfio_file" %: string)
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;;
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let command =
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Command.basic
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~summary: "Quantum Package command"
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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 i o ezfio_file () -> *)
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(*fun ezfio_file () ->
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try
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run ezfio_file
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with
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| _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
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*)
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(fun c ezfio_file () ->
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try
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run c ezfio_file ;
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(* create_backup ezfio_file; *)
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with
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| Failure exc
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| Invalid_argument exc as e ->
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begin
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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Printf.eprintf "%s\n\n" exc;
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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(* restore_backup ezfio_file; *)
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raise e
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end
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| Assert_failure (file, line, ch) as e ->
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begin
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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Printf.eprintf "Assert error in file $QP_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch;
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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(* restore_backup ezfio_file; *)
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raise e
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end
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)
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;;
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let () =
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Command.run command;
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exit 0
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;;
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