From 81682c80f3ac5b0ace36518ef6191d860f804ce6 Mon Sep 17 00:00:00 2001
From: ladinesa <67910858+ladinesa@users.noreply.github.com>
Date: Thu, 4 Jul 2024 01:09:58 +0200
Subject: [PATCH] Add error handling asap parser (#116)

---
 atomisticparsers/asap/parser.py | 27 +++++++++++++++------------
 1 file changed, 15 insertions(+), 12 deletions(-)

diff --git a/atomisticparsers/asap/parser.py b/atomisticparsers/asap/parser.py
index 3a59a1e..198307b 100644
--- a/atomisticparsers/asap/parser.py
+++ b/atomisticparsers/asap/parser.py
@@ -179,16 +179,19 @@ def index():
             )
 
         for step in self.thermodynamics_steps:
-            traj = self.traj_parser.traj[steps.index(step)]
-            if (total_energy := traj.get_total_energy()) is not None:
-                total_energy = total_energy * ureg.eV
-            if (forces := traj.get_forces()) is not None:
-                forces = forces * ureg.eV / ureg.angstrom
-            if (forces_raw := traj.get_forces(apply_constraint=False)) is not None:
-                forces_raw * ureg.eV / ureg.angstrom
-            self.parse_thermodynamics_step(
-                dict(
-                    energy=dict(total=dict(value=total_energy)),
-                    forces=dict(total=dict(value=forces, value_raw=forces_raw)),
+            try:
+                traj = self.traj_parser.traj[steps.index(step)]
+                if (total_energy := traj.get_total_energy()) is not None:
+                    total_energy = total_energy * ureg.eV
+                if (forces := traj.get_forces()) is not None:
+                    forces = forces * ureg.eV / ureg.angstrom
+                if (forces_raw := traj.get_forces(apply_constraint=False)) is not None:
+                    forces_raw * ureg.eV / ureg.angstrom
+                self.parse_thermodynamics_step(
+                    dict(
+                        energy=dict(total=dict(value=total_energy)),
+                        forces=dict(total=dict(value=forces, value_raw=forces_raw)),
+                    )
                 )
-            )
+            except Exception:
+                pass