Merge pull request #230 from TheoChem-VU/190-spin-polarized-adf-calcu…

…lations-should-not-use-a-dftb-initial-hessian

Check job pre-run function

src/tcutility/job/adf.py

@@ -254,6 +254,12 @@ def symmetry(self, group: str):
         '''
         self.settings.input.adf.Symmetry = group
 
+    def _check_job(self):
+        # if we have spinpolarization we do not want to use DFTB to calculate the initial hessian
+        if self.settings.input.adf.SpinPolarization != 0 and self.settings.input.ams.GeometryOptimization.InitialHessian.Type == 'CalculateWithFastEngine':
+            # we simply remove it from the geometryoptimization block
+            self.settings.input.ams.GeometryOptimization.pop('InitialHessian', None)
+
 
 class ADFFragmentJob(ADFJob):
     def __init__(self, *args, **kwargs):

src/tcutility/job/ams.py

@@ -187,6 +187,10 @@ def _setup_job(self):
         if not self._molecule:
             self.settings.input.ams.system.GeometryFile = self._molecule_path
 
+        # sometimes we have to check if a job is able to run or requires some special consideration
+        # those types of checks should be defined in _check_job
+        self._check_job()
+
         # we will use plams to write the input and runscript
         sett = self.settings.as_plams_settings()
         job = plams.AMSJob(name=self.name, molecule=self._molecule, settings=sett)
@@ -207,6 +211,9 @@ def _setup_job(self):
 
         return True
 
+    def _check_job(self):
+        ...
+
     @property
     def output_mol_path(self):
         '''