Improved GAMESS/US parser

Basis/GeneralBasis.ml

@@ -22,7 +22,9 @@ let read_shell ic =
 
     let shell, n =
       try
-        Scanf.sscanf (input_line ic) " %c %d " (fun shell n -> shell, n)
+        let line = input_line ic in
+        if String.trim line = "$END" then raise End_of_file;
+        Scanf.sscanf line "%c %d " (fun shell n -> shell, n)
       with
       | End_of_file -> raise No_shell
       | Scanf.Scan_failure m -> raise (Malformed_shell m)
@@ -32,7 +34,7 @@ let read_shell ic =
       | 0 -> []
       | i -> let contraction = 
                let line = (input_line ic) in
-               try Scanf.sscanf line " %_d %f %f "
+               try Scanf.sscanf line "%_d %f %f "
                      (fun exponent coefficient -> { exponent ; coefficient })
                with _ -> raise (Malformed_shell (Printf.sprintf
                      "Expected %d %c contractions, error at contraction %d:\n%s"
@@ -63,19 +65,21 @@ let read_element ic =
     Some (element, Array.of_list (loop ()) )
 
   with
-  | Element.ElementError _ -> None
   | End_of_file -> None
   
 
 
 let read filename =
   let ic = open_in filename in
-  let rec loop () =
-    match read_element ic with
-    | Some e -> e :: loop ()
-    | None -> []
+  let rec loop accu =
+    try
+      match read_element ic with
+      | Some e -> loop (e :: accu)
+      | None -> accu
+    with
+    Element.ElementError _ -> loop accu
   in
-  loop ()
+  loop []
 
 
 let combine basis_list =