add closed-shell rep test and fixed test_ecp

tests/test_spahm_b.py

@@ -15,6 +15,19 @@ def test_water():
     for Xa, Xa_true in zip(X, X_true):
         assert(np.linalg.norm(Xa-Xa_true) < 1e-8) # evaluating representation diff as norm (threshold = 1e-8)
 
+def test_water_closed():
+    path = os.path.dirname(os.path.realpath(__file__))
+    xyz_in = path+'/data/H2O.xyz'
+    mols = utils.load_mols([xyz_in], [None], [0], 'minao')
+    dms = utils.mols_guess(mols, [xyz_in], 'LB', spin=[None])
+    X = bond.get_repr(mols, [xyz_in], 'LB', spin=[None], with_symbols=False, same_basis=False)
+    true_file = path+'/data/H2O_spahm_b.npy'
+    X_true = np.load(true_file)
+    print(X_true.shape)
+    assert(X_true.shape == X.shape)
+    for Xa, Xa_true in zip(X, X_true):
+        assert(np.linalg.norm(Xa-Xa_true) < 1e-8) # evaluating representation diff as norm (threshold = 1e-8)
+
 def test_water_O_only():
     path = os.path.dirname(os.path.realpath(__file__))
     xyz_in = path+'/data/H2O.xyz'
@@ -47,8 +60,8 @@ def test_water_same_basis():
 def test_ecp():
     path = os.path.dirname(os.path.realpath(__file__))
     xyz_in = path+'/data/I2.xyz'
-    mols = utils.load_mols([xyz_in], [0], [None], 'minao', ecp='def2-svp')
-    dms = utils.mols_guess(mols, [xyz_in], 'LB', spin=[None])
+    mols = utils.load_mols([xyz_in], [0], [0], 'minao', ecp='def2-svp')
+    dms = utils.mols_guess(mols, [xyz_in], 'LB', spin=[0])
     X = bond.bond(mols, dms, same_basis=True)
     X = np.squeeze(X) #contains a single elements but has shape (1,Nfeat)
     X = np.hstack(X) # merging alpha-beta components for spin unrestricted representation #TODO: should be included into function not in main
@@ -75,4 +88,5 @@ def test_from_list():
 if __name__ == '__main__':
     test_water()
     test_from_list()
+    test_water_closed()