From 2fd6398a939aa1ce9ae03a1f0fa33f4206b0e2b6 Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Thu, 5 Dec 2024 15:58:58 +0100 Subject: [PATCH] add total_charge and total_spin to ModelSystem --- .../schema_packages/model_system.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/src/nomad_simulations/schema_packages/model_system.py b/src/nomad_simulations/schema_packages/model_system.py index 66364d5e..33ee56e7 100644 --- a/src/nomad_simulations/schema_packages/model_system.py +++ b/src/nomad_simulations/schema_packages/model_system.py @@ -1113,6 +1113,21 @@ class ModelSystem(System): """, ) + total_charge = Quantity( + type=np.int32, + description=""" + Total charge of the system. + """, + ) + + total_spin = Quantity( + type=np.int32, + description=""" + Total spin state of the system. + Not to be confused with the spin multiplicity 2S + 1. + """, + ) + model_system = SubSection(sub_section=SectionProxy('ModelSystem'), repeats=True) def resolve_system_type_and_dimensionality(