From e378375c980ac9f52adc0aefa214ea7a5939d330 Mon Sep 17 00:00:00 2001
From: Jonathan Chico <jonathan.chico@sandvik.com>
Date: Sat, 25 Nov 2023 17:43:21 +0100
Subject: [PATCH] Adding check for the raw calculation to see if lammps has
 exited with an error. Addresses #87

---
 aiida_lammps/calculations/base.py | 2 +-
 aiida_lammps/calculations/raw.py  | 5 +++++
 aiida_lammps/parsers/raw.py       | 7 +++++++
 3 files changed, 13 insertions(+), 1 deletion(-)

diff --git a/aiida_lammps/calculations/base.py b/aiida_lammps/calculations/base.py
index 81ee22e8..25f520ea 100644
--- a/aiida_lammps/calculations/base.py
+++ b/aiida_lammps/calculations/base.py
@@ -198,7 +198,7 @@ def define(cls, spec):
         spec.exit_code(
             309,
             "ERROR_PARSER_DETECTED_LAMMPS_RUN_ERROR",
-            message="The parser detected the lampps error :{error}",
+            message="The parser detected the lammps error :{error}",
         )
         spec.exit_code(
             400,
diff --git a/aiida_lammps/calculations/raw.py b/aiida_lammps/calculations/raw.py
index 32046517..73bb4302 100644
--- a/aiida_lammps/calculations/raw.py
+++ b/aiida_lammps/calculations/raw.py
@@ -49,6 +49,11 @@ def define(cls, spec):
             required=True,
             help="The data extracted from the lammps out file",
         )
+        spec.exit_code(
+            309,
+            "ERROR_PARSER_DETECTED_LAMMPS_RUN_ERROR",
+            message="The parser detected the lammps error :{error}",
+        )
         spec.exit_code(
             351,
             "ERROR_OUTFILE_MISSING",
diff --git a/aiida_lammps/parsers/raw.py b/aiida_lammps/parsers/raw.py
index 58dc7b02..722ce471 100644
--- a/aiida_lammps/parsers/raw.py
+++ b/aiida_lammps/parsers/raw.py
@@ -26,6 +26,13 @@ def parse(self, **kwargs):
         if parsed_data is None:
             return self.exit_codes.ERROR_PARSING_OUTFILE
 
+        if parsed_data["global"]["errors"]:
+            for entry in parsed_data["global"]["errors"]:
+                self.logger.error(f"LAMMPS emitted the error {entry}")
+                return self.exit_codes.ERROR_PARSER_DECTECTED_LAMMPS_RUN_ERROR.format(
+                    error=entry
+                )
+
         global_data = parsed_data["global"]
         results = {"compute_variables": global_data}