Implemented #322

scripts/ezfio_interface/qp_edit_template

@@ -8,14 +8,14 @@ open Sexplib.Std
 
 (** Interactive editing of the input.
 
-WARNING 
+WARNING
 This file is automatically generated by
 `${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py`
 *)
 
 
 (** Keywords used to define input sections *)
-type keyword = 
+type keyword =
 | Ao_basis
 | Determinants_by_hand
 | Electrons
@@ -37,7 +37,7 @@ let keyword_to_string = function
 
 
 (** Create the header of the temporary file *)
-let file_header filename = 
+let file_header filename =
   Printf.sprintf  "
 ==================================================================
                        Quantum Package
@@ -47,7 +47,7 @@ Editing file `%s`
 
 " filename
 
-  
+
 
 (** Creates the header of a section *)
 let make_header kw =
@@ -58,14 +58,14 @@ let make_header kw =
 
 
 (** Returns the rst string of section [s] *)
-let get s = 
+let get s =
   let header = (make_header s) in
-  let f (read,to_rst) = 
+  let f (read,to_rst) =
     match read () with
     | Some text -> header ^ (Rst_string.to_string (to_rst text))
     | None      -> ""
   in
-  let rst = 
+  let rst =
     try
       begin
          let open Input in
@@ -84,27 +84,27 @@ let get s =
       end
     with
     | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
-  in 
+  in
   rst
 
 
 
 (** Applies the changes from the string [str] corresponding to section [s] *)
-let set str s = 
+let set str s =
   let header = (make_header s) in
   match String_ext.substr_index ~pos:0 ~pattern:header str with
   | None -> ()
-  | Some idx -> 
+  | Some idx ->
     begin
       let index_begin = idx + (String.length header) in
-      let index_end   = 
+      let index_end   =
         match ( String_ext.substr_index ~pos:(index_begin+(String.length header)+1)
           ~pattern:"==" str) with
           | Some i -> i
           | None -> String.length str
       in
       let l = index_end - index_begin in
-      let str = String.sub str index_begin l 
+      let str = String.sub str index_begin l
       |> Rst_string.of_string
       in
       let write (of_rst,w) s =
@@ -129,28 +129,36 @@ let set str s =
 
 
 (** Creates the temporary file for interactive editing *)
-let create_temp_file ezfio_filename fields =
-  let temp_filename  = Filename.temp_file "qp_edit_" ".rst" in
+let create_temp_file ?filename ezfio_filename fields =
+  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" 
+    (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
 
 
-                                                 
 
 
-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
-    | None, None -> check_only
+    match ndet, state, read with
+    | None, None, None -> check_only
     | _ -> true
   in
 
@@ -163,7 +171,7 @@ let run check_only ?ndet ?state ezfio_filename =
   (* Clean qp_stop status *)
   [ "qpstop" ; "qpkill" ]
   |> List.iter (fun f ->
-    let stopfile = 
+    let stopfile =
       Filename.concat (Qpackage.ezfio_work ezfio_filename) f
     in
     if Sys.file_exists stopfile then
@@ -173,7 +181,7 @@ let run check_only ?ndet ?state ezfio_filename =
   (* Reorder basis set *)
   begin
     match Input.Ao_basis.read() with
-    | Some aos -> 
+    | Some aos ->
         let ordering = Input.Ao_basis.ordering aos in
         let test = Array.copy ordering in
         Array.sort compare test ;
@@ -184,7 +192,7 @@ let run check_only ?ndet ?state ezfio_filename =
           Input.Ao_basis.write new_aos;
           match Input.Mo_basis.read() with
           | None -> ()
-          | Some mos -> 
+          | Some mos ->
               let new_mos = Input.Mo_basis.reorder mos ordering in
               Input.Mo_basis.write new_mos
         end
@@ -200,7 +208,7 @@ let run check_only ?ndet ?state ezfio_filename =
   begin
     match state with
     | None -> ()
-    | Some range -> 
+    | Some range ->
        begin
          Input.Determinants_by_hand.extract_states range
        end
@@ -210,14 +218,14 @@ let run check_only ?ndet ?state ezfio_filename =
   (*
   let output = (file_header ezfio_filename) :: (
     List.map get [
-      Ao_basis ; 
-      Mo_basis ; 
+      Ao_basis ;
+      Mo_basis ;
     ])
    in
   String.concat output
   |> print_string
   *)
-  
+
   let tasks = [
       Nuclei_by_hand ;
       Ao_basis;
@@ -230,33 +238,41 @@ 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
 
-  (* Open the temp file with external editor *)
-  let editor = 
-    try Sys.getenv "EDITOR"
-    with Not_found -> "vi"
+
+  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
+        Printf.sprintf "%s %s" editor temp_filename
+        |> Sys.command |> ignore
+      end
   in
 
-  match check_only with
-  | true  -> ()
-  | false -> 
-    Printf.sprintf "%s %s" editor temp_filename 
-    |> Sys.command |> ignore
-  ;
-
-  (* Re-read the temp file *)
-  let temp_string  =
-    let ic = open_in temp_filename in
-    let result =
-      input_lines ic
-      |> String.concat "\n"
+  if write = None then
+    (* Re-read the temp file *)
+    let temp_string  =
+      let ic = open_in temp_filename in
+      let result =
+        input_lines ic
+        |> String.concat "\n"
+      in
+      close_in ic;
+      result
     in
-    close_in ic;
-    result
-  in
-  List.iter (fun x -> set temp_string x) tasks
+    List.iter (fun x -> set temp_string x) tasks
 
 
 
@@ -264,7 +280,7 @@ let run check_only ?ndet ?state ezfio_filename =
 
 (** Remove the backup file *)
 let remove_backup ezfio_filename =
-  let backup_filename = 
+  let backup_filename =
     Printf.sprintf "%s/work/backup.tar" ezfio_filename
   in
   try Sys.remove backup_filename
@@ -273,7 +289,7 @@ let remove_backup ezfio_filename =
 (** Create a backup file in case of an exception *)
 let create_backup ezfio_filename =
   remove_backup ezfio_filename;
-  let backup_filename = 
+  let backup_filename =
     Printf.sprintf "%s/work/backup.tar" ezfio_filename
   in
   try
@@ -289,7 +305,7 @@ let create_backup ezfio_filename =
 
 (** Restore the backup file when an exception occuprs *)
 let restore_backup ezfio_filename =
-  let filename = 
+  let filename =
     Printf.sprintf "%s/work/backup.tar" ezfio_filename
   in
   if Sys.file_exists filename then
@@ -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 ->