From 6f0b9df694a5a732fc9a239c11e0b0a8d4c9b083 Mon Sep 17 00:00:00 2001 From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> Date: Tue, 25 Feb 2025 19:00:00 +0000 Subject: [PATCH] Fix writing xyz files --- janus_core/helpers/struct_io.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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)