From 06c8630ba939e5d055575bcfcea081ec21ab5442 Mon Sep 17 00:00:00 2001 From: jrudz Date: Thu, 13 Jun 2024 10:18:13 +0200 Subject: [PATCH] renaming --- src/nomad_simulations/energies.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/nomad_simulations/energies.py b/src/nomad_simulations/energies.py index 3a85c4e1..52ffea19 100644 --- a/src/nomad_simulations/energies.py +++ b/src/nomad_simulations/energies.py @@ -257,7 +257,7 @@ class ExternalEnergy(PhysicalProperty): def normalize(self, archive, logger) -> None: super().normalize(archive, logger) -class EnergyContributionsClassical(PhysicalProperty): +class ClassicalEnergyContributions(PhysicalProperty): """ Section containing contributions to the potential energy from a classical force field. """ @@ -481,7 +481,7 @@ def normalize(self, archive, logger) -> None: super().normalize(archive, logger) -class EnergyTotalContributionsQuantum(EnergyContributions): +class QuantumEnergyContributions(EnergyContributions): """ Section containing contributions to the potential energy from a DFT calculation. """ @@ -511,7 +511,7 @@ class EnergyTotalContributionsQuantum(EnergyContributions): # Other / General energies ########################## -class EnergyTotal(PhysicalProperty): +class TotalEnergy(PhysicalProperty): """ Section containing the total energy of a (sub)system. """ @@ -525,9 +525,9 @@ class EnergyTotal(PhysicalProperty): ) # ? Do we need these descriptions under value? It ends up simply duplicating the section info to some extent. - classical_contributions = SubSection(sub_section=EnergyContributionsClassical.m_def, repeats=False) + classical_contributions = SubSection(sub_section=ClassicalEnergyContributions.m_def, repeats=False) - quantum_contributions = SubSection(sub_section=EnergyTotalContributionsQuantum.m_def, repeats=False) + quantum_contributions = SubSection(sub_section=QuantumEnergyContributions.m_def, repeats=False) def normalize(self, archive, logger) -> None: super().normalize(archive, logger)