QCaml/Basis/Gamess_reader.ml

(** Read a basis set file in GAMESS format and return an association list where the key is an
    Element.t and the value is the parsed basis set. *)
let read ~filename =
  let lexbuf =
    let ic = open_in filename in
    Lexing.from_channel ic
  in
  let rec aux accu = 
    try
      let element, basis =
        Gamess_parser.input Basis_lexer.read_all lexbuf
      in
      let key =
        Element.of_string element
      in
      aux ((key, basis)::accu)
    with
    | Parsing.Parse_error -> List.rev accu
  in
  aux []