From b4bc03ddfbfe8a6deab2f4995d8f5bdba206ac21 Mon Sep 17 00:00:00 2001 From: Thomas Purcell Date: Wed, 2 Oct 2024 12:39:47 -0700 Subject: [PATCH] Fix bug with species defaults (#4083) * Fix bug with species defaults NEed to specify the default value properly * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- src/pymatgen/io/aims/inputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pymatgen/io/aims/inputs.py b/src/pymatgen/io/aims/inputs.py index 6a5081d7688..46e61876f9a 100644 --- a/src/pymatgen/io/aims/inputs.py +++ b/src/pymatgen/io/aims/inputs.py @@ -584,7 +584,7 @@ def get_content( content += cube.control_block content += f"{lim}\n\n" - species_defaults = self._parameters.get("species_dir", "") + species_defaults = self._parameters.get("species_dir", SETTINGS.get("AIMS_SPECIES_DIR", "")) if not species_defaults: raise KeyError("Species' defaults not specified in the parameters")