diff --git a/janus_core/calculations/geom_opt.py b/janus_core/calculations/geom_opt.py index 55c68637..33a96e0a 100644 --- a/janus_core/calculations/geom_opt.py +++ b/janus_core/calculations/geom_opt.py @@ -239,13 +239,11 @@ def __init__( ).absolute() if self.write_traj: - if "filename" not in self.traj_kwargs: - self.traj_kwargs["filename"] = self._build_filename( - "traj.extxyz" - ).absolute() - if "trajectory" not in self.opt_kwargs: - # Overwrite .traj binary with .extxyz by default. - self.opt_kwargs["trajectory"] = str(self.traj_kwargs["filename"]) + self.traj_kwargs.setdefault( + "filename", + self._build_filename("traj.extxyz").absolute() + ) + self.opt_kwargs.setdefault("trajectory", str(self.traj_kwargs["filename"])) elif self.traj_kwargs: raise ValueError("traj_kwargs given, but trajectory writing not enabled.") elif "trajectory" in self.opt_kwargs: