diff --git a/src/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py index b20be064..28e47576 100644 --- a/src/autoplex/auto/phonons/flows.py +++ b/src/autoplex/auto/phonons/flows.py @@ -1041,5 +1041,6 @@ def make( fit_kwargs_list=fit_kwargs_list, pre_database_dir=pre_database_dir, pre_xyz_files=pre_xyz_files, + previous_output=None ) return Flow(flow, flow.output) diff --git a/src/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py index cc40ae8a..e852493e 100644 --- a/src/autoplex/auto/phonons/jobs.py +++ b/src/autoplex/auto/phonons/jobs.py @@ -43,6 +43,7 @@ def do_iterative_rattled_structures( rms=0.2, max_iteration=5, rms_max=0.2, + previous_output=None ): # TODO: check imaginary modes print(pre_xyz_files) @@ -102,6 +103,7 @@ def do_iterative_rattled_structures( rms=job1.output["rms"], max_iteration=max_iteration, rms_max=rms_max, + previous_output=job1.output, ) jobs.append(job2) # benchmark stuff has to be passed into the complete stuff later on instead of recalculating it every time @@ -109,7 +111,7 @@ def do_iterative_rattled_structures( return Response(replace=Flow(jobs), output=job2.output) # give a nicer output # what do we need to restart? # should be the same as for the completeworkflow - return None + return previous_output @job