From 1307a21dae69d2cfe2ae1b1afa21c948aa50cb23 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 23 Jan 2015 16:53:06 +0100 Subject: [PATCH] Bug in EMSL interface corrected --- ocaml/qp_create_ezfio_from_xyz.ml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index f3cebe32..1eb3d59b 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -70,7 +70,7 @@ let run ?o b c m xyz_file = in let accu = Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename - ^ "\" " ^ basis + ^ "\" \"" ^ basis ^"\"" in List.map nuclei ~f:(fun x -> x.Atom.element) |> apply accu @@ -102,7 +102,7 @@ let run ?o b c m xyz_file = in let command = Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^ - "\" " ^ basis ^ " " ^ key + "\" \"" ^ basis ^ "\" " ^ key in begin let filename =