PwBaseWorkChain: Pop starting_magnetization if tot_magnetization`…

… is defined (#972) As stated in the documentation of Quantum ESPRESSO: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm299
aiidateam · Oct 19, 2023 · 2adf033 · 2adf033
1 parent 80e550e
commit 2adf033
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/src/aiida_quantumespresso/workflows/pw/base.py b/src/aiida_quantumespresso/workflows/pw/base.py
@@ -198,6 +198,10 @@ def get_builder_from_protocol(
             parameter_overrides = overrides.get('pw', {}).get('parameters', {})
             parameters = recursive_merge(parameters, parameter_overrides)
 
+            # if tot_magnetization in overrides , remove starting_magnetization from parameters
+            if parameters.get('SYSTEM', {}).get('tot_magnetization') is not None:
+                parameters.setdefault('SYSTEM', {}).pop('starting_magnetization', None)
+
             pseudos_overrides = overrides.get('pw', {}).get('pseudos', {})
             pseudos = recursive_merge(pseudos, pseudos_overrides)