Merge pull request #3 from molssi-seamm/dev

Improved error reporting.
molssi-seamm · Jan 31, 2025 · 59910c3 · 59910c3
2 parents 89115c6 + 89c57cc
commit 59910c3
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Showing 2 changed files with 9 additions and 2 deletions.
diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,9 @@
 =======
 History
 =======
+2025.1.31 -- Improved error reporting.
+    * Caught more errors and provided more informative error messages
+
 2024.10.20 -- Added to the functionality and consolidated the code
     * Added method to calculate the Hessian via finite differences using ASE
     * Added references and citations where appropriate

diff --git a/seamm_ase/seamm_ase.py b/seamm_ase/seamm_ase.py
@@ -512,10 +512,14 @@ def run_ase_Hessian(
         exception = None
         try:
             vibrations.run()
+            result = vibrations.get_vibrations()
         except Exception as e:  # noqa: F841
             exception = e
             caught_error = True
-            print(f"Exception: {exception}")
+            text = "".join(traceback.format_exception(e))
+            printer.important(
+                f"Exception in the finite-difference calculation!\n\n{text}"
+            )
 
         # Clean up the subdirectories
         if caught_error:
@@ -540,7 +544,7 @@ def run_ase_Hessian(
                 for subdirectory in subdirectories[:-1]:
                     shutil.rmtree(subdirectory)
 
-        return vibrations.get_vibrations()
+        return result
 
     def run_ase_optimizer(self, P, PP):
         """Run a Structure step.