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Code Issues Releases Wiki Activity

Bug in EMSL interface corrected

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This commit is contained in:
Anthony Scemama 2015-01-23 16:53:06 +01:00
parent 42dacb1405
commit 1307a21dae
1 changed files with 2 additions and 2 deletions
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4
ocaml/qp_create_ezfio_from_xyz.ml
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@ -70,7 +70,7 @@ let run ?o b c m xyz_file =
in in
let accu = let accu =
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "\" " ^ basis ^ "\" \"" ^ basis ^"\""
in in
List.map nuclei ~f:(fun x -> x.Atom.element) List.map nuclei ~f:(fun x -> x.Atom.element)
|> apply accu |> apply accu
@ -102,7 +102,7 @@ let run ?o b c m xyz_file =
in in
let command = let command =
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^ Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^
"\" " ^ basis ^ " " ^ key "\" \"" ^ basis ^ "\" " ^ key
in in
begin begin
let filename = let filename =