Delete check_validation

src/EMSL_local.py

@@ -251,6 +251,12 @@ class EMSL_local(object):
                   handle_l_format=False, check_format=None):
         """
         Return the data from the basis set
+        basis_name : The value of 'name'raw from output_tab in the SQL database
+        elts : List of element avalaible in 'elt'raw
+        handle_l_format : If you want to use special treatement for SP function
+                        (see src.parser_handler.get_handle_l_function)
+        check_format : If you want to verify some condition for special program
+                       (see src.parser.check_validity)
         """
 
         # ~#~#~#~#~#~ #
@@ -281,7 +287,7 @@ class EMSL_local(object):
         if check_format:
 
                 from src.parser_handler import get_symmetry_function
-                from src.parser.check_validity import get_check_function
+                from src.parser_handler import get_check_function
 
                 f = get_check_function(check_format)
                 f_symmetry = get_symmetry_function(self.format)

src/parser/check_validity.py

@@ -1,52 +0,0 @@
-#  _
-# /  |_   _   _ |        _. | o  _| o _|_
-# \_ | | (/_ (_ |<   \/ (_| | | (_| |  |_ \/
-#                                         /
-# Do this After the L special case traitement.
-
-import sys
-
-
-def check_gamess(str_type):
-    """Check is the orbital type is handle by gamess"""
-
-    assert len(str_type) == 1
-
-    if str_type in "S P D".split():
-        return True
-    elif str_type == "SP":
-        raise BaseException
-    else:
-        return True
-
-
-def check_NWChem(str_type):
-    """Check is the orbital type is handle by gamess"""
-
-    assert len(str_type) == 1
-
-    if str_type in "S P D".split():
-        return True
-    elif str_type > "I" or str_type in "K L M".split():
-        raise BaseException
-    else:
-        return True
-
-
-d_check = {"GAMESS-US": check_gamess,
-           "NWChem": check_NWChem}
-
-
-def get_check_function(name_program):
-    """
-    Tranforme SP special function (create using get_symmetry_function)
-    into S and P
-    """
-    try:
-        f = d_check[name_program]
-    except KeyError:
-        str_ = "You need to add a check funtion for your program {0}"
-        print >> sys.stderr, str_.format(name_program)
-        print >> sys.stderr, "This one are avalaible {0}".format(d_check.keys())
-        sys.exit(1)
-    return f

src/parser/gamess_us.py

@@ -136,3 +136,16 @@ def handle_l_gamess_us(l_atom_basis):
         l_data.append("\n".join(l_line))
 
     return l_data
+
+
+def check_gamess(str_type):
+    """Check is the orbital type is handle by gamess"""
+
+    assert len(str_type) == 1
+
+    if str_type in "S P D".split():
+        return True
+    elif str_type == "SP":
+        raise BaseException
+    else:
+        return True

src/parser/nwchem.py

@@ -226,3 +226,16 @@ def parse_basis_data_nwchem(data, name, description, elements, debug=True):
         serialized = json.dumps(chunk)
         pairs.append([symbol, serialized])
     return [name, description, pairs]
+
+
+def check_NWChem(str_type):
+    """Check is the orbital type is handle by gamess"""
+
+    assert len(str_type) == 1
+
+    if str_type in "S P D".split():
+        return True
+    elif str_type > "I" or str_type in "K L M".split():
+        raise BaseException
+    else:
+        return True

src/parser_handler.py

@@ -128,10 +128,38 @@ def get_handle_l_function(format):
     into S and P
     """
     try:
-        f = handle_l_dict[format]
+        return handle_l_dict[format]
     except KeyError:
         print >> sys.stderr, "You need to add a function in handle_l_dict"
         print >> sys.stderr, "for your format ({0})".format(format)
         sys.exit(1)
-    else:
+
-        return f
+
+#  _   _       _ _     _       _   _
+# | | | |     | (_)   | |     | | (_)
+# | | | | __ _| |_  __| | __ _| |_ _  ___  _ __
+# | | | |/ _` | | |/ _` |/ _` | __| |/ _ \| '_ \
+# \ \_/ / (_| | | | (_| | (_| | |_| | (_) | | | |
+#  \___/ \__,_|_|_|\__,_|\__,_|\__|_|\___/|_| |_|
+#
+from src.parser.gamess_us import check_gamess
+from src.parser.nwchem import check_NWChem
+
+d_check = {"GAMESS-US": check_gamess,
+           "NWChem": check_NWChem}
+
+
+def get_check_function(name_program):
+    """
+    Tranforme SP special function (create using get_symmetry_function)
+    into S and P
+    """
+
+    try:
+        return d_check[name_program]
+    except KeyError:
+        str_ = "You need to add a check funtion for your program {0}"
+        print >> sys.stderr, str_.format(name_program)
+        print >> sys.stderr, "This one are avalaible {0}".format(
+            d_check.keys())
+        sys.exit(1)