Skip to content

Commit

Permalink
make outputs nicer
Browse files Browse the repository at this point in the history
  • Loading branch information
JaGeo committed Dec 22, 2024
1 parent 1bd5d49 commit 295478e
Show file tree
Hide file tree
Showing 2 changed files with 4 additions and 1 deletion.
1 change: 1 addition & 0 deletions src/autoplex/auto/phonons/flows.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
4 changes: 3 additions & 1 deletion src/autoplex/auto/phonons/jobs.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -102,14 +103,15 @@ 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
# random seed update might be the hardest part.
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
Expand Down

0 comments on commit 295478e

Please sign in to comment.