diff --git a/nomad/normalizing/__init__.py b/nomad/normalizing/__init__.py index 43af92b1e1408d62e00a2b8d940be209f310c333..c9f104e034de0c979f4155a54dbc4114b70307af 100644 --- a/nomad/normalizing/__init__.py +++ b/nomad/normalizing/__init__.py @@ -54,6 +54,6 @@ normalizers: Iterable[Type[Normalizer]] = [ # FhiAimsBaseNormalizer, DosNormalizer, BandStructureNormalizer, - EncyclopediaNormalizer, WorkflowNormalizer, + EncyclopediaNormalizer, ] diff --git a/nomad/normalizing/encyclopedia/encyclopedia.py b/nomad/normalizing/encyclopedia/encyclopedia.py index 440dcd28b01ba357c2fdfc328687b3bb410f503f..ddd2a89686c6349e590d21d866c57697b664a573 100644 --- a/nomad/normalizing/encyclopedia/encyclopedia.py +++ b/nomad/normalizing/encyclopedia/encyclopedia.py @@ -50,7 +50,7 @@ class EncyclopediaNormalizer(Normalizer): # Primarily try to determine the calculation type from workflow # information try: - workflow = self.section_run.section_workflow + workflow = self.entry_archive.section_workflow workflow_map = { "molecular_dynamics": calc_enums.molecular_dynamics, "geometry_optimization": calc_enums.geometry_optimization, @@ -58,8 +58,8 @@ class EncyclopediaNormalizer(Normalizer): } workflow_enum = workflow_map.get(workflow.workflow_type) if workflow_enum is not None: - calc.calculation_type = calc_type - return calc_type + calc.calculation_type = workflow_enum + return workflow_enum except Exception: pass diff --git a/nomad/normalizing/normalizer.py b/nomad/normalizing/normalizer.py index b7d9469a696ccd28f17d7fff5d8d51eca0d74bf3..b4692f4cefa594d241215e7d3064cb66337ca8da 100644 --- a/nomad/normalizing/normalizer.py +++ b/nomad/normalizing/normalizer.py @@ -95,7 +95,7 @@ class SystemBasedNormalizer(Normalizer, metaclass=ABCMeta): # Try to find workflow information and select the representative system # based on it - workflow = self.section_run.section_workflow + workflow = self.entry_archive.section_workflow if workflow: try: iscc = workflow.calculation_result_ref