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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Feb 14, 2024
1 parent 9d85230 commit 279279f
Showing 1 changed file with 3 additions and 5 deletions.
8 changes: 3 additions & 5 deletions aiida_nanotech_empa/workflows/cp2k/reftraj_md_workchain.py
Original file line number Diff line number Diff line change
Expand Up @@ -169,17 +169,15 @@ def run_reftraj_batches(self):

def merge_batches_output(self):
"""Merge the output of the succefull batches only."""

# merged_traj = []
# for i_batch in range(self.ctx.n_batches):
# merged_traj.extend(self.ctx[f"reftraj_batch_{i_batch}"].outputs.trajectory)
for batch in self.ctx.batches:
key = f"reftraj_batch_{batch[0]}_to_{batch[-1]}"
if not getattr(
self.ctx, key).is_finished_ok:
if not getattr(self.ctx, key).is_finished_ok:
self.report(f"Batch {key} failed")
return self.exit_codes.ERROR_TERMINATION

self.report("done")
return engine.ExitCode(0)

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