Changed cache system to DataBase

added py2 compatibility

pyqchem/cache.py

@@ -24,11 +24,14 @@ def __new__(cls, *args, **kwargs):
         cls.__instance__ = super(SimpleCache, cls, ).__new__(cls)
         return cls.__instance__
 
-    def __init__(self):
+    def __init__(self, filename=None):
         """
         Constructor
         """
 
+        if filename is not None:
+            self._calculation_data_filename = filename
+
         # python 2 compatibility
         if not '_calculation_data_filename' in dir(self):
             self._calculation_data_filename = 'calculation_data.db'
@@ -112,13 +115,17 @@ def __new__(cls, *args, **kwargs):
         cls.__instance__ = super(SqlCache, cls, ).__new__(cls)
         return cls.__instance__
 
-    def __init__(self):
+    def __init__(self, filename=None):
         """
         Constructor
         """
 
+        if filename is not None:
+            self._calculation_data_filename = filename
+
         # python 2 compatibility
         if not '_calculation_data_filename' in dir(self):
+            print('python 2')
             self._calculation_data_filename = 'calculation_data.db'
 
         self._conn = sqlite3.connect(self._calculation_data_filename)

pyqchem/qchem_core.py

@@ -11,8 +11,7 @@
 
 # Backwards Compatibility
 def redefine_calculation_data_filename(filename):
-    cache = CacheSystem()
-    cache.redefine_calculation_data_filename(filename)
+    cache = CacheSystem(filename=filename)
 
 
 # Check if calculation finished ok

tests/rasci_test.py

@@ -13,7 +13,7 @@
 if 'USER' in os.environ and os.environ['USER'] == 'travis':
     recalculate = False
 else:
-    recalculate = True
+    recalculate = False
 
 
 class HydrogenTest(unittest.TestCase):