diff --git a/janus_core/helpers/struct_io.py b/janus_core/helpers/struct_io.py index 2c4eba03..8eea7ba5 100644 --- a/janus_core/helpers/struct_io.py +++ b/janus_core/helpers/struct_io.py @@ -280,7 +280,7 @@ def output_structs( ) # write_results is only a valid kwarg for extxyz - if write_format in ("extxyz"): + if write_format == "extxyz": write_kwargs.setdefault("write_results", not invalidate_calc) else: write_kwargs.pop("write_results", None)