Make calculations robust to failure

ml_peg/calcs/bulk_crystal/elasticity/calc_elasticity.py

@@ -141,7 +141,6 @@ def process_result(self, result: dict | None, model_name: str) -> dict:  # noqa:
         dict
             Dictionary of processed elastic properties.
         """
-        key = get_crystal_system(result["final_structure"])
         return {
             f"bulk_modulus_vrh_{model_name}": (
                 result["bulk_modulus_vrh"] * eVA3ToGPa
@@ -158,7 +157,11 @@ def process_result(self, result: dict | None, model_name: str) -> dict:  # noqa:
                 if result is not None
                 else float("nan")
             ),
-            f"crystal_system_{model_name}": key,
+            f"crystal_system_{model_name}": get_crystal_system(
+                result["final_structure"]
+            )
+            if result is not None
+            else None,
         }
 
 

ml_peg/calcs/bulk_crystal/high_pressure_relaxation/calc_high_pressure_relaxation.py

@@ -9,12 +9,14 @@
 import random
 from typing import Any
 import urllib.request
+from warnings import warn
 
 from ase import Atoms
 from ase.constraints import FixSymmetry
 from ase.io import write as ase_write
 from ase.units import GPa
 from janus_core.calculations.geom_opt import GeomOpt
+import numpy as np
 import pandas as pd
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from pymatgen.io.ase import AseAtomsAdaptor
@@ -200,13 +202,17 @@ def relax_with_pressure(
                 converged = True
             counter += 1
             atoms = relaxed
-    except Exception as e:
-        print(f"Relaxation failed: {e}")
-        return None, False, None
+    except Exception as exc:
+        warn(f"Relaxation failed: {exc}", stacklevel=2)
+        return None, False, np.nan
     if not converged:
-        return None, False, None
+        return None, False, np.nan
     # Calculate enthalpy: H = E + PV
-    energy = relaxed.get_potential_energy()
+    try:
+        energy = relaxed.get_potential_energy()
+    except Exception as exc:
+        warn(f"Error calculating energy: {exc}", stacklevel=2)
+        energy = np.nan
     volume = relaxed.get_volume()
     enthalpy = energy + pressure_gpa * GPa * volume
     n_atoms = len(relaxed)