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src/EMSL_dump.py

@@ -5,7 +5,6 @@ import time
 import sqlite3
 
 from collections import OrderedDict
-from src.parser_handler import format_dict
 
 
 def install_with_pip(name):
@@ -40,21 +39,11 @@ class EMSL_dump:
 
     def __init__(self, db_path=None, format="GAMESS-US", contraction="True"):
 
-        if format not in format_dict:
-            print >> sys.stderr, "Format {0} doesn't exist. Choose in:".format(
-                format)
-            print >> sys.stderr, format_dict.keys()
-            sys.exit(1)
-        else:
-            self.format = format
+        from src.parser_handler import get_parser_function
+        from src.parser_handler import check_format
 
-            if format_dict[self.format]:
-                self.parser = format_dict[self.format]
-            else:
-                print >> sys.stderr, "We have no parser for this format"
-                print >> sys.stderr, "Fill free to Fock /pull request"
-                print >> sys.stderr, "You just need to add a function like"
-                print >> sys.stderr, "'parse_basis_data_gamess_us' to parse you'r format"
+        self.format = check_format(format)
+        self.parser = get_parser_function(self.format)
 
         if db_path:
             self.db_path = db_path
@@ -75,7 +64,8 @@ class EMSL_dump:
 
     def get_list_format(self):
         """List all the format available in EMSL"""
-        return format_dict
+        from src.parser_handler import parser_dict
+        return parser_dict.keys()
 
     def set_db_path(self, path):
         """Define the database path"""

src/parser_handler.py

@@ -29,8 +29,9 @@ from src.parser.gaussian94 import parse_basis_data_gaussian94
 from src.parser.nwchem import parse_basis_data_nwchem
 
 
-format_dict = {"Gaussian94": parse_basis_data_gaussian94,
+parser_dict = {"Gaussian94": parse_basis_data_gaussian94,
                "GAMESS-US": parse_basis_data_gamess_us,
+               "NWChem": parse_basis_data_nwchem,
                "GAMESS-UK": None,
                "Turbomole": None,
                "TX93": None,
@@ -43,8 +44,34 @@ format_dict = {"Gaussian94": parse_basis_data_gaussian94,
                "Dalton": None,
                "deMon-KS": None,
                "deMon2k": None,
-               "AcesII": None,
-               "NWChem": parse_basis_data_nwchem}
+               "AcesII": None}
+
+
+def check_format(format):
+    try:
+        parser_dict[format]
+    except KeyError:
+        str_ = ["This format ({0}) is not available in EMSL".format(format),
+                "EMSL provide this list : {0}".format(parser_dict.keys())]
+        print >> sys.stderr, "\n".join(str_)
+        sys.exit(1)
+    else:
+        return format
+
+
+def get_parser_function(format):
+    if not parser_dict[format]:
+        list_parser = [k for k, v in parser_dict.iteritems() if v]
+
+        str_ = ["We have no parser for this format {0}".format(format),
+                "We only support {0}".format(list_parser),
+                "Fill free to Fock /pull request",
+                "You just need to add a function like this one:",
+                "'src.pars.gamess_us.parse_basis_data_gamess_us'"]
+        print >> sys.stderr, "\n".join(str_)
+        sys.exit(1)
+    else:
+        return parser_dict[format]
 
 #  _____                                _                    _ _      _
 # /  ___|                              | |                  | (_)    | |
@@ -78,7 +105,8 @@ def get_symmetry_function(format):
         print >> sys.stderr, "You need to add a function in symmetry_dict"
         print >> sys.stderr, "for your format ({0})".format(format)
         sys.exit(1)
-    return f
+    else:
+        return f
 
 #  _   _                 _ _        _ _ _    _ _  ______ _      _
 # | | | |               | | |      ( | ) |  ( | ) |  _  (_)    | |
@@ -106,4 +134,5 @@ def get_handle_l_function(format):
         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)
-    return f
+    else:
+        return f