Merge pull request #94 from pyscal/fix_80

reset hcp angles
pyscal · Apr 19, 2024 · da9706f · da9706f
2 parents 564dd1f + 2f69f0b
commit da9706f
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/atomrdf/structure.py b/atomrdf/structure.py
@@ -1294,6 +1294,10 @@ def _add_crystal_structure(self, targets=None):
                 self.schema.material.crystal_structure.unit_cell.angle(),
             ]
 
+        #fix for lattice angle of HCP
+        if targets[0] == 'hcp':
+            targets[5] = [90.0, 90.0, 120.0]
+
         valid = self.graph._is_valid(targets)
 
         if valid: