diff --git a/calphy/utils.py b/calphy/utils.py index 1068b30..85552da 100644 --- a/calphy/utils.py +++ b/calphy/utils.py @@ -55,6 +55,7 @@ def create_job_from_inputfile(pr, inputfile, potential, kernel=None): pr.db.item_update({"ChemicalFormula": job.structure.get_chemical_formula()}, job._job_id) #collect output + job.input.mode = calc.mode job.status.collect = True job.collect_output()