From affb81377822defd24d3a78cd6234c3c3399acad Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@gmail.com>
Date: Tue, 9 Feb 2021 10:34:03 +0200
Subject: [PATCH] Fixed issue in normalizer order and workflow access.
---
nomad/normalizing/__init__.py | 2 +-
nomad/normalizing/encyclopedia/encyclopedia.py | 6 +++---
nomad/normalizing/normalizer.py | 2 +-
3 files changed, 5 insertions(+), 5 deletions(-)
diff --git a/nomad/normalizing/__init__.py b/nomad/normalizing/__init__.py
index 43af92b1e1..c9f104e034 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 440dcd28b0..ddd2a89686 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 b7d9469a69..b4692f4cef 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
--
GitLab