Implemented #322

scripts/ezfio_interface/qp_edit_template

@@ -129,15 +129,23 @@ let set str s =
 
 
 (** Creates the temporary file for interactive editing *)
-let create_temp_file ezfio_filename fields =
+let create_temp_file ?filename ezfio_filename fields =
-  let temp_filename  = Filename.temp_file "qp_edit_" ".rst" in
+  let temp_filename  =
+    match filename with
+    | None -> Filename.temp_file "qp_edit_" ".rst"
+    | Some f -> f
+  in
+  let () =
+    match filename with
+    | None -> at_exit (fun () -> Sys.remove temp_filename)
+    | _ -> ()
+  in
   begin
     let oc = open_out temp_filename in
     (file_header ezfio_filename) :: (List.map get fields)
     |> String.concat "\n"
     |> Printf.fprintf oc "%s";
     close_out oc;
-    at_exit (fun () -> Sys.remove temp_filename);
     temp_filename
   end
 
@@ -145,12 +153,12 @@ let create_temp_file ezfio_filename fields =
 
 
 
-let run check_only ?ndet ?state ezfio_filename =
+let run check_only ?ndet ?state ?read ?write ezfio_filename =
 
   (* Set check_only if the arguments are not empty *)
   let check_only =
-    match ndet, state with
+    match ndet, state, read with
-    | None, None -> check_only
+    | None, None, None -> check_only
     | _ -> true
   in
 
@@ -230,22 +238,30 @@ let run check_only ?ndet ?state ezfio_filename =
 
   (* Create the temp file *)
   let temp_filename =
-      create_temp_file ezfio_filename tasks
+    match read, write with
+    | None, None -> create_temp_file ezfio_filename tasks
+    | Some filename, None -> filename
+    | None, filename -> create_temp_file ?filename ezfio_filename tasks
+    | x, y -> failwith "read and write options are incompatible"
   in
 
+
+  let () =
+    match check_only with
+    | true  -> ()
+    | false ->
+      begin
         (* Open the temp file with external editor *)
         let editor =
           try Sys.getenv "EDITOR"
           with Not_found -> "vi"
         in
-
-  match check_only with
-  | true  -> ()
-  | false -> 
         Printf.sprintf "%s %s" editor temp_filename
         |> Sys.command |> ignore
-  ;
+      end
+  in
 
+  if write = None then
     (* Re-read the temp file *)
     let temp_string  =
       let ic = open_in temp_filename in
@@ -312,6 +328,16 @@ let () =
         doc="Checks the input data";
         arg=Without_arg; }};
 
+      {{
+        short='w'; long="write"; opt=Optional;
+        doc="Writes the qp_edit file to a file\"";
+        arg=With_arg "<string>"; }};
+
+      {{
+        short='r'; long="read"; opt=Optional;
+        doc="Reads the file and applies it to the EZFIO\"";
+        arg=With_arg "<string>"; }};
+
       {{ short='n'; long="ndet"; opt=Optional;
         doc="Truncates the wavefunction to the target number of determinants";
         arg=With_arg "<int>"; }};
@@ -328,6 +354,12 @@ let () =
   end;
 
   (*  Handle options *)
+  let write =
+    Command_line.get "write"
+  in
+  let read =
+    Command_line.get "read"
+  in
   let ndet =
     match Command_line.get "ndet" with
     | None -> None
@@ -353,7 +385,7 @@ let () =
   (* Run the program *)
   try
     if (not c) then create_backup ezfio_filename;
-    run c ?ndet ?state ezfio_filename
+    run c ?ndet ?state ?read ?write ezfio_filename
   with
   | Failure exc
   | Invalid_argument exc ->