Checking more thoroughly for errors when running Psi4.

HISTORY.rst

@@ -2,6 +2,10 @@
 History
 =======
 
+2023.2.17 -- Checking more thoroughly for errors in Psi4
+   * Check and throw errors for various issues when running Psi4, including whenever it
+     does not complete successfully according to the output.
+
 2023.2.16.1 -- OptKing will not die!!!
    * Yet another part needed to be removed.
 

psi4_step/energy.py

@@ -265,5 +265,7 @@ def analyze(self, indent="", data={}, out=[]):
                 "\nThere are no results from Psi4. Perhaps it "
                 f"failed? Looking for {tmp}."
             )
+            printer.normal(__(text, **data, indent=self.indent + 4 * " "))
+            raise RuntimeError(text)
 
         printer.normal(__(text, **data, indent=self.indent + 4 * " "))

psi4_step/initialization.py

@@ -120,5 +120,7 @@ def analyze(self, indent="", data={}, out=[]):
                     f"failed? Looking for {str(json_file)}."
                 ),
             )
+            printer.normal(__(text, **data, indent=self.indent + 4 * " "))
+            raise RuntimeError(text)
 
         printer.normal(__(text, **data, indent=self.indent + 4 * " "))

psi4_step/optimization.py

@@ -155,5 +155,7 @@ def analyze(self, indent="", data={}, out=[]):
                 "\nThere are no results from Psi4. Perhaps it "
                 f"failed? Looking for {str(json_file)}."
             )
+            printer.normal(__(text, **data, indent=self.indent + 4 * " "))
+            raise RuntimeError(text)
 
         printer.normal(__(text, **data, indent=self.indent + 4 * " "))

psi4_step/psi4.py

@@ -481,13 +481,23 @@ def run(self):
 
         if result is None:
             self.logger.error("There was an error running Psi4")
-            return None
+            raise RuntimeError("There was an error running Psi4")
 
         self.logger.debug("\n" + pprint.pformat(result))
 
+        failed = False
+        if "output.dat" in result["files"]:
+            if result["output.dat"]["data"] is not None:
+                if "*** Psi4 exiting successfully." not in result["output.dat"]["data"]:
+                    self.logger.warning("Psi4 did not complete successfully.")
+                    failed = True
+
         # Analyze the results
         self.analyze()
 
+        if failed:
+            raise RuntimeError("Psi4 did not complete successfully.")
+
         return next_node
 
     def analyze(self, indent="", **kwargs):