added tests for gaussian and xtb

qforce/qm/gaussian.py

@@ -9,6 +9,7 @@
 class Gaussian(QMInterface):
 
     name = 'gaussian'
+    has_torsiondrive = True
 
     _user_input = """
 

qforce/qm/qm.py

@@ -452,6 +452,8 @@ def _get_qm_softwares(self, config):
             selection = xTB.generate_user_input().get_answers()
             softwares['scan_software'] = implemented_qm_software['xtb'](SimpleNamespace(**selection))
 
+        if config.dihedral_scanner == 'torsiondrive' and softwares['scan_software'].has_torsiondrive is False:
+            raise SystemExit("Error: TorsionDrive not supported for scan_software '{softwares['scan_software'].name}'")
         self._print_softwares(softwares)
 
         return softwares

qforce/qm/qm_base.py

@@ -21,6 +21,7 @@ class QMInterface(Colt):
 
     # Please specify the name of the qm interface
     name = None
+    has_torsiondrive = False
 
     def __init__(self, config, read, write):
         self._setup(config, read, write)
@@ -86,7 +87,6 @@ def opt(self, ):
     def sp(self, ):
         ...
 
-    @abstractmethod
     def scan_torsiondrive(self, ):
         ...
 

qforce/qm/xtb.py

@@ -163,6 +163,7 @@ class xTB(QMInterface):
     """
 
     name = 'xtb'
+    has_torsiondrive = True
 
     _method = []