add reaction object to TS sym test

avcopan · Jun 25, 2024 · 54ed1f5 · 54ed1f5
1 parent 9401862
commit 54ed1f5
Showing 1 changed file with 15 additions and 15 deletions.
diff --git a/automol/tests/test_symm.py b/automol/tests/test_symm.py
@@ -4,7 +4,7 @@
 import pytest
 import json
 
-from automol import symm, geom
+from automol import symm, geom, reac
 
 PATH = os.path.dirname(os.path.realpath(__file__))
 DAT_PATH = os.path.join(PATH, "data")
@@ -97,20 +97,20 @@
     ("H", (0.21236260133668847, 2.749287542778781, -1.1273122072385706)),
 )
 TS_GEO = (
-    ("H", (4.2225665711697, 0.5285809637301855, -0.000115273293652927)),
-    ("H", (5.671967612134, 1.5263110045449078, -0.000107714389151096)),
-    ("C", (2.0564925663033, -0.8418843272482152, 1.88972612545783e-05)),
-    ("C", (-0.10486279242778, 1.0206637570732786, 2.6456165756409e-05)),
-    ("H", (2.2406936203823, -1.9817198829712406, -1.7116099895028005)),
-    ("H", (2.2408051142237, -1.981638624747846, 1.7116912477261954)),
-    ("C", (-2.687481568224, -0.29460263378049906, -2.0786987380036e-05)),
-    ("H", (0.0414001199565, 2.250420040750089, -1.661449099228648)),
-    ("H", (0.041366104886271, 2.250372797596953, 1.6615398060826698)),
-    ("H", (-2.90949793179, -1.4943387282282867, -1.6725720272030926)),
-    ("H", (-2.909531946870, -1.4944029789165523, 1.6724813203490707)),
-    ("H", (-4.22464715963, 1.091354631974405, -9.448630627289141e-06)),
+    ('C', (-2.413119482427781, -0.06610519287806621, -0.10264958272220817)),
+    ('C', (0.2456011587398691, -1.1447577722278461, 0.0024619274805836333)),
+    ('C', (2.227773789661767, 0.9300090243465704, 0.10079135324989329)),
+    ('H', (-2.811107460987221, 1.089094151703368, 1.566696258053535)),
+    ('H', (-3.804568857499126, -1.5947664756553157, -0.17217341032597203)),
+    ('H', (-2.6692334934295667, 1.1123238966976803, -1.7835145178284126)),
+    ('H', (0.5735904268692151, -2.3331326788737963, -1.660946070672103)),
+    ('H', (0.4324870185713748, -2.356238255157586, 1.6710319263033315)),
+    ('H', (1.9764670280365864, 2.1166886144646284, 1.776569621618864)),
+    ('H', (2.1183411179464744, 2.139924506549694, -1.5736415870369729)),
+    ('H', (4.123768754518338, 0.10696018103069375, 0.17537408187949463)),
+    ('H', (1.6848074073934185, 3.4939158599258366, 3.721431156079016))
 )
-
+ZRXN = reac.from_smiles(('CCC', '[H]'),('CC[CH2]', '[H][H]'))[0]
 
 def test__external_symmetry_factor():
     """test geom.external_symmety_factor"""
@@ -127,7 +127,7 @@ def test__hco_symm_num_ts():
     assert symm.oxygenated_hydrocarbon_symm_num(PROPENE_GEO) == (3.0, 1)
     assert symm.oxygenated_hydrocarbon_symm_num(PROPYL_GEO) == (6.0, 1)
     assert symm.oxygenated_hydrocarbon_symm_num(ALLYL_GEO) == (1.0, 1)
-    assert symm.oxygenated_hydrocarbon_symm_num(TS_GEO) == (3.0, 1)
+    assert symm.oxygenated_hydrocarbon_symm_num(TS_GEO, ZRXN) == (3.0, 1)
 
 
 @pytest.mark.parametrize("species_name, sym_numbs", [