From 9fd4e4733ac221dbdf8b80c9567889190bf6c5ba Mon Sep 17 00:00:00 2001 From: Timmerman Date: Tue, 29 Oct 2024 12:10:39 -0400 Subject: [PATCH] Adding SPIN to list of optional parameters to avoid error --- sparc/sparc_parsers/ion.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sparc/sparc_parsers/ion.py b/sparc/sparc_parsers/ion.py index 280eefb3..cf8708a4 100644 --- a/sparc/sparc_parsers/ion.py +++ b/sparc/sparc_parsers/ion.py @@ -129,7 +129,7 @@ def _write_ion( ]: val = block.get(key, None) # print(key, val) - if (key not in ["RELAX", "COORD", "COORD_FRAC"]) and (val is None): + if (key not in ["RELAX", "COORD", "COORD_FRAC", "SPIN"]) and (val is None): raise ValueError(f"Key {key} is not provided! Abort writing ion file") # TODO: change the API version if val is None: