Merge pull request #205 from pyiron/ase_stress_not_implemented

ASE: not all calculators implement the get_stress() function
pyiron · Feb 14, 2024 · ddf3cd2 · ddf3cd2
2 parents bb9e8a7 + b54495e
commit ddf3cd2
Showing 1 changed file with 9 additions and 2 deletions.
diff --git a/atomistics/calculators/ase.py b/atomistics/calculators/ase.py
@@ -5,6 +5,7 @@
 from ase.md.npt import NPT
 from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
 from ase.constraints import UnitCellFilter
+from ase.calculators.calculator import PropertyNotImplementedError
 import numpy as np
 from typing import TYPE_CHECKING
 
@@ -45,10 +46,16 @@ def energy_tot(self):
         )
 
     def stress(self):
-        return self.structure.get_stress(voigt=False)
+        try:
+            return self.structure.get_stress(voigt=False)
+        except PropertyNotImplementedError:
+            return None
 
     def pressure(self):
-        return self.structure.get_stress(voigt=False)
+        try:
+            return self.structure.get_stress(voigt=False)
+        except PropertyNotImplementedError:
+            return None
 
     def cell(self):
         return self.structure.get_cell()