From 0237fa85874982e4465a32ad3700482d42958d8a Mon Sep 17 00:00:00 2001 From: Timo Reents Date: Thu, 14 Nov 2024 16:10:06 +0100 Subject: [PATCH] Fix: Update FLEUR energy extraction --- src/aiida_common_workflows/workflows/relax/fleur/workchain.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/aiida_common_workflows/workflows/relax/fleur/workchain.py b/src/aiida_common_workflows/workflows/relax/fleur/workchain.py index 29e2baee..05ce9a7a 100644 --- a/src/aiida_common_workflows/workflows/relax/fleur/workchain.py +++ b/src/aiida_common_workflows/workflows/relax/fleur/workchain.py @@ -23,7 +23,7 @@ def get_forces_from_trajectory(trajectory): @calcfunction def get_total_energy(parameters): """Calcfunction to get total energy from relax output""" - return orm.Float(parameters.base.attributes.get('energy')) + return orm.Float(parameters.base.attributes.get('last_energy')) @calcfunction