From a8c430d669de23aac6f9a11a211615a2ca3ffbe6 Mon Sep 17 00:00:00 2001
From: Thomas Applencourt <t.applencourt@gmail.com>
Date: Thu, 12 Mar 2015 14:04:42 +0100
Subject: [PATCH] Add --check for checking the output

---
 EMSL_api.py       |  6 ++++--
 src/EMSL_local.py | 16 ++++++++++++----
 2 files changed, 16 insertions(+), 6 deletions(-)

diff --git a/EMSL_api.py b/EMSL_api.py
index 38d8f07..0fa5e23 100755
--- a/EMSL_api.py
+++ b/EMSL_api.py
@@ -14,6 +14,7 @@ Usage:
                              [--atom=<atom_name>...]
                              [--db_path=<db_path>]
                              [(--save [--path=<path>])]
+                             [--check=<format>]
   EMSL_api.py list_formats
   EMSL_api.py create_db      --db_path=<db_path>
                              --format=<format>
@@ -115,8 +116,9 @@ if __name__ == '__main__':
         basis_name = arguments["--basis"][0]
         elts = arguments["--atom"]
 
-        l = e.get_basis(basis_name, elts)
-        str_ = "\n\n".join(l) + "\n"
+        l_atom_basis = e.get_basis(basis_name, elts, arguments["--check"])
+        # Add separation between atoms, and a empty last line
+        str_ = "\n\n".join(l_atom_basis) + "\n"
 
         if arguments["--save"]:
 
diff --git a/src/EMSL_local.py b/src/EMSL_local.py
index f427c71..4cb41f9 100755
--- a/src/EMSL_local.py
+++ b/src/EMSL_local.py
@@ -298,7 +298,7 @@ class EMSL_local:
 
         return [str(i[0]) for i in c.fetchall()]
 
-    def get_basis(self, basis_name, elts=None, checking=None):
+    def get_basis(self, basis_name, elts=None, check_format=None):
         """
         Return the data from the basis set
         """
@@ -329,12 +329,20 @@ class EMSL_local:
         # C h e c k #
         # ~#~#~#~#~ #
 
-        checking = False
+        d_check = {"gamess": check_gamess,
+                   "NWChem": check_NWChem}
+
+        if check_format:
+            try:
+                f = d_check[check_format]
+            except KeyError:
+                str_ = """This format is not handle. Chose one of : {}"""
+                print >>sys.stderr, str_.format(format(str(d_check.keys())))
+                sys.exit(1)
 
-        if checking:
             for atom_basis in l_atom_basis:
                 for type_, _, _ in self.get_list_type(atom_basis.split("\n")):
-                    check_gamess(type_)
+                    f(type_)
 
         # ~#~#~#~#~#~ #
         # R e t u r n #