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@ -8,14 +8,14 @@ open Sexplib.Std
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(** Interactive editing of the input.
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WARNING
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WARNING
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This file is automatically generated by
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`${{QP_ROOT}}/scripts/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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type keyword =
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| Ao_basis
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| Determinants_by_hand
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| Electrons
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@ -37,7 +37,7 @@ let keyword_to_string = function
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(** Create the header of the temporary file *)
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let file_header filename =
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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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@ -47,7 +47,7 @@ Editing file `%s`
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" filename
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(** Creates the header of a section *)
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let make_header kw =
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@ -58,14 +58,14 @@ let make_header kw =
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(** Returns the rst string of section [s] *)
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let get 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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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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let rst =
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try
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begin
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let open Input in
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@ -84,27 +84,27 @@ let get s =
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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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in
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rst
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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 set str s =
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let header = (make_header s) in
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match String_ext.substr_index ~pos:0 ~pattern:header str with
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| None -> ()
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| Some idx ->
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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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let index_end =
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match ( String_ext.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 str index_begin l
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let str = String.sub str index_begin l
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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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@ -129,28 +129,36 @@ let set str s =
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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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let create_temp_file ?filename ezfio_filename fields =
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let temp_filename =
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match filename with
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| None -> Filename.temp_file "qp_edit_" ".rst"
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| Some f -> f
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in
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let () =
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match filename with
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| None -> at_exit (fun () -> Sys.remove temp_filename)
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| _ -> ()
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in
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begin
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let oc = open_out temp_filename in
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(file_header ezfio_filename) :: (List.map get fields)
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|> String.concat "\n"
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(file_header ezfio_filename) :: (List.map get fields)
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|> String.concat "\n"
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|> Printf.fprintf oc "%s";
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close_out oc;
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at_exit (fun () -> Sys.remove temp_filename);
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temp_filename
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end
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let run check_only ?ndet ?state ezfio_filename =
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let run check_only ?ndet ?state ?read ?write ezfio_filename =
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(* Set check_only if the arguments are not empty *)
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let check_only =
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match ndet, state with
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| None, None -> check_only
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match ndet, state, read with
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| None, None, None -> check_only
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| _ -> true
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in
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@ -163,7 +171,7 @@ let run check_only ?ndet ?state ezfio_filename =
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(* Clean qp_stop status *)
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[ "qpstop" ; "qpkill" ]
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|> List.iter (fun f ->
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let stopfile =
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let stopfile =
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Filename.concat (Qpackage.ezfio_work ezfio_filename) f
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in
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if Sys.file_exists stopfile then
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@ -173,7 +181,7 @@ let run check_only ?ndet ?state ezfio_filename =
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(* Reorder basis set *)
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begin
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match Input.Ao_basis.read() with
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| Some aos ->
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| Some aos ->
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let ordering = Input.Ao_basis.ordering aos in
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let test = Array.copy ordering in
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Array.sort compare test ;
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@ -184,7 +192,7 @@ let run check_only ?ndet ?state ezfio_filename =
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Input.Ao_basis.write new_aos;
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match Input.Mo_basis.read() with
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| None -> ()
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| Some mos ->
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| Some mos ->
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let new_mos = Input.Mo_basis.reorder mos ordering in
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Input.Mo_basis.write new_mos
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end
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@ -200,7 +208,7 @@ let run check_only ?ndet ?state ezfio_filename =
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begin
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match state with
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| None -> ()
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| Some range ->
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| Some range ->
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begin
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Input.Determinants_by_hand.extract_states range
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end
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@ -210,14 +218,14 @@ let run check_only ?ndet ?state ezfio_filename =
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(*
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let output = (file_header ezfio_filename) :: (
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List.map get [
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Ao_basis ;
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Mo_basis ;
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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_by_hand ;
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Ao_basis;
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@ -230,33 +238,41 @@ let run check_only ?ndet ?state ezfio_filename =
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(* Create the temp file *)
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let temp_filename =
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create_temp_file ezfio_filename tasks
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match read, write with
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| None, None -> create_temp_file ezfio_filename tasks
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| Some filename, None -> filename
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| None, filename -> create_temp_file ?filename ezfio_filename tasks
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| x, y -> failwith "read and write options are incompatible"
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in
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(* Open the temp file with external editor *)
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let editor =
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try Sys.getenv "EDITOR"
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with Not_found -> "vi"
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let () =
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match check_only with
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| true -> ()
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| false ->
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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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try Sys.getenv "EDITOR"
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with Not_found -> "vi"
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in
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Printf.sprintf "%s %s" editor temp_filename
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|> Sys.command |> ignore
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end
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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 |> ignore
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;
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(* Re-read the temp file *)
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let temp_string =
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let ic = open_in temp_filename in
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let result =
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input_lines ic
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|> String.concat "\n"
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if write = None then
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(* Re-read the temp file *)
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let temp_string =
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let ic = open_in temp_filename in
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let result =
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input_lines ic
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|> String.concat "\n"
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in
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close_in ic;
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result
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in
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close_in ic;
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result
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in
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List.iter (fun x -> set temp_string x) tasks
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List.iter (fun x -> set temp_string x) tasks
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@ -264,7 +280,7 @@ let run check_only ?ndet ?state ezfio_filename =
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(** Remove the backup file *)
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let remove_backup ezfio_filename =
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let backup_filename =
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let backup_filename =
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Printf.sprintf "%s/work/backup.tar" ezfio_filename
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in
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try Sys.remove backup_filename
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@ -273,7 +289,7 @@ let remove_backup ezfio_filename =
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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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remove_backup ezfio_filename;
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let backup_filename =
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let backup_filename =
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Printf.sprintf "%s/work/backup.tar" ezfio_filename
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in
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try
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@ -289,7 +305,7 @@ let create_backup ezfio_filename =
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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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let filename =
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let filename =
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Printf.sprintf "%s/work/backup.tar" ezfio_filename
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in
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if Sys.file_exists filename then
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@ -312,6 +328,16 @@ let () =
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doc="Checks the input data";
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arg=Without_arg; }};
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{{
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short='w'; long="write"; opt=Optional;
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doc="Writes the qp_edit file to a file\"";
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arg=With_arg "<string>"; }};
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{{
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short='r'; long="read"; opt=Optional;
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doc="Reads the file and applies it to the EZFIO\"";
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arg=With_arg "<string>"; }};
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{{ short='n'; long="ndet"; opt=Optional;
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doc="Truncates the wavefunction to the target number of determinants";
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arg=With_arg "<int>"; }};
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@ -328,6 +354,12 @@ let () =
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end;
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(* Handle options *)
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let write =
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Command_line.get "write"
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in
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let read =
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Command_line.get "read"
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in
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let ndet =
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match Command_line.get "ndet" with
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| None -> None
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@ -353,7 +385,7 @@ let () =
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(* Run the program *)
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try
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if (not c) then create_backup ezfio_filename;
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run c ?ndet ?state ezfio_filename
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run c ?ndet ?state ?read ?write ezfio_filename
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with
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| Failure exc
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| Invalid_argument exc ->
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