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Fix: Update FLEUR energy extraction
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t-reents committed Nov 14, 2024
1 parent efa2c64 commit 0237fa8
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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