From a558f9b1f3b790e6c855b95408ceea14473b37fe Mon Sep 17 00:00:00 2001 From: fabothch <49951809+fabothch@users.noreply.github.com> Date: Thu, 4 Jun 2020 15:39:37 +0200 Subject: [PATCH] fix in case optimization crashes --- enso.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/enso.py b/enso.py index f2c68e5..3464cc8 100755 --- a/enso.py +++ b/enso.py @@ -9112,7 +9112,7 @@ def prepforQM(args, q, resultq, job, save_errors, results, input_object, prepfor "preparation for {}! The conformer " "is removed.\n".format(prepfor, i.name) ) - for key, value in ifcrashed: + for key, value in ifcrashed.items(): input_object.json_dict[i.name][key] = value save_errors.append( "Conformer {} was removed, because preparation "