Fix errors

nomad-coe · Feb 9, 2024 · 8d2e778 · 8d2e778
1 parent 9d90031
commit 8d2e778
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Showing 2 changed files with 6 additions and 8 deletions.
diff --git a/simulationdataschema/model_system.py b/simulationdataschema/model_system.py
@@ -402,7 +402,7 @@ def resolve_analyzed_atomic_cell(
 
         atomic_cell = AtomicCell(type=cell_type)
         atomic_cell.lattice_vectors = cell * ureg.angstrom
-        atomic_cell.positions = positions * ureg.angstrom
+        atomic_cell.positions = positions * ureg.angstrom  # ? why do we need to pass units
         atomic_cell.labels = labels
         atomic_cell.atomic_numbers = atomic_numbers
         atomic_cell.wyckoff_letters = wyckoff
@@ -485,9 +485,7 @@ def resolve_bulk_symmetry(
                 symmetry.get("space_group_number"), norm_wyckoff
             )
             strukturbericht = aflow_prototype.get("Strukturbericht Designation")
-            if strukturbericht == "None":
-                strukturbericht = None
-            else:
+            if strukturbericht != "None":
                 strukturbericht = re.sub("[$_{}]", "", strukturbericht)
             prototype_aflow_id = aflow_prototype.get("aflow_prototype_id")
             prototype_formula = aflow_prototype.get("Prototype")

diff --git a/simulationdataschema/model_system_review.py b/simulationdataschema/model_system_review.py
@@ -402,7 +402,9 @@ def resolve_analyzed_atomic_cell(
 
         atomic_cell = AtomicCell(type=cell_type)
         atomic_cell.lattice_vectors = cell * ureg.angstrom
-        atomic_cell.positions = positions * ureg.angstrom
+        atomic_cell.positions = (
+            positions * ureg.angstrom
+        )  # ? why do we need to pass units
         atomic_cell.labels = labels
         atomic_cell.atomic_numbers = atomic_numbers
         atomic_cell.wyckoff_letters = wyckoff
@@ -485,9 +487,7 @@ def resolve_bulk_symmetry(
                 symmetry.get("space_group_number"), norm_wyckoff
             )
             strukturbericht = aflow_prototype.get("Strukturbericht Designation")
-            if strukturbericht == "None":
-                strukturbericht = None
-            else:
+            if strukturbericht != "None":
                 strukturbericht = re.sub("[$_{}]", "", strukturbericht)
             prototype_aflow_id = aflow_prototype.get("aflow_prototype_id")
             prototype_formula = aflow_prototype.get("Prototype")