From e3f99fa1e6aa488a225e99b2817d898faa11da72 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Thu, 11 Nov 2021 16:10:20 +0100
Subject: [PATCH] Fixed functionals collection in results normalizer. #654
---
nomad/normalizing/results.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/nomad/normalizing/results.py b/nomad/normalizing/results.py
index 5ad514c2dc..1e6061d07b 100644
--- a/nomad/normalizing/results.py
+++ b/nomad/normalizing/results.py
@@ -384,10 +384,10 @@ class ResultsNormalizer(Normalizer):
def xc_functional_names(self, repr_method) -> Union[List[str], None]:
if repr_method:
- functionals = []
+ functionals = set()
try:
for functional_type in ['exchange', 'correlation', 'hybrid', 'contributions']:
- functionals.extend([f.name for f in repr_method.dft.xc_functional[functional_type]])
+ functionals.update([f.name for f in repr_method.dft.xc_functional[functional_type]])
except Exception:
pass
if functionals:
--
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