Skip to content

Commit

Permalink
Fix reraise in calculators.generic per-config calculator construction
Browse files Browse the repository at this point in the history
  • Loading branch information
bernstei committed Oct 27, 2024
1 parent f89eaf0 commit 4171132
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion wfl/calculators/generic.py
Original file line number Diff line number Diff line change
Expand Up @@ -80,7 +80,7 @@ def _run_autopara_wrappable(atoms, calculator, properties=None, output_prefix='_
raise TypeError("calculators.generic.calculate got WFL_CALCULATOR_INITIALIZER, _ARGS, or _KWARGS "
f"but constructor failed, most likely because calculator wasn't a tuple (TypeError) "
"or original tuple had invalid element that wasn't overridden by `Atoms.info` entry. "
f"Constructor exception was '{exc}'")
f"Constructor exception was '{exc}'") from exc

if calculator_use is None:
raise ValueError(f"Failed to construct calculator, original attempt's exception was '{calculator_failure_message}'")
Expand Down

0 comments on commit 4171132

Please sign in to comment.