From eec3ccc3b68ef97da1e283356b9cb995ffa75f24 Mon Sep 17 00:00:00 2001 From: k-harris27 <120191386+k-harris27@users.noreply.github.com> Date: Fri, 28 Feb 2025 14:13:47 +0000 Subject: [PATCH] Use setdefault for dictionary defaults Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> --- janus_core/calculations/geom_opt.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) 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: