Merge pull request #185 from TheoChem-VU/184-do-not-run-a-calculation…

…-if-its-set-up-failed

184 do not run a calculation if its set up failed

src/tcutility/job/adf.py

@@ -160,16 +160,14 @@ def functional(self, funtional_name: str, dispersion: str = None):
         self._functional = functional
 
         if functional == 'r2SCAN-3c' and self._basis_set != 'mTZ2P':
-            log.warn(f'Switching basis set from {self._basis_set} to mTZ2P for r2SCAN-3c.')
+            log.info(f'Switching basis set from {self._basis_set} to mTZ2P for r2SCAN-3c.')
             self.basis_set('mTZ2P')
 
         if functional == 'SSB-D':
-            log.error('There are two functionals called SSB-D, please use "GGA:SSB-D" or "MetaGGA:SSB-D".')
-            return
+            raise ValueError('There are two functionals called SSB-D, please use "GGA:SSB-D" or "MetaGGA:SSB-D".')
 
         if not data.functionals.get(functional):
-            log.warn(f'XC-functional {functional} not found. Please ask a TheoCheM developer to add it. Adding functional as LibXC.')
-            self.settings.input.adf.XC.LibXC = functional
+            raise ValueError(f'XC-functional {functional} not found.')
         else:
             func = data.functionals.get(functional)
             self.settings.input.adf.update(func.adf_settings)

src/tcutility/job/generic.py

@@ -40,7 +40,11 @@ def __init__(self, test_mode: bool = False, overwrite: bool = False, wait_for_fi
     def __enter__(self):
         return self
 
-    def __exit__(self, *args):
+    def __exit__(self, exc_type, exc_value, exc_tb):
+        if exc_type:
+            fname = os.path.split(exc_tb.tb_frame.f_code.co_filename)[1]
+            log.error(f'Job set-up failed with exception: {exc_type.__name__}({exc_value}) in File "{fname}", line {exc_tb.tb_lineno}.')
+            return True
         self.run()
 
     def can_skip(self):