Tests: Write concentration range in the RMG input file

Author: alongd

tests/test_writer.py

@@ -197,7 +197,7 @@ def test_write_rmg_input_file_liquid():
                         'concentration': 0.0124},
                        {'label': 'water',
                         'smiles': 'O',
-                        'concentration': 0.0278,
+                        'concentration': [0.0278, 0.0502],
                         'solvent': True},
                        {'label': 'O2',
                         'smiles': '[O][O]',
@@ -251,7 +251,7 @@ def test_write_rmg_input_file_liquid():
                  "liquidReactor(\n",
                  "    temperature=[(293.0, 'K'), (393.0, 'K')],\n",
                  "    initialConcentrations={\n",
-                 "        'water': (0.0278, 'mol/cm^3'),\n",
+                 "        'water': [(0.0278, 'mol/cm^3'), (0.0502, 'mol/cm^3')],\n",
                  "        'AIBN': (4.9e-06, 'mol/cm^3'),\n",
                  "        'O2': (2.73e-07, 'mol/cm^3'),\n",
                  "        'cyanoisopropylOO': (0, 'mol/cm^3'),\n",
@@ -281,7 +281,7 @@ def test_write_rmg_input_file_seed_all_radicals():
                         'seed_all_rads': ['radical', 'alkoxyl', 'peroxyl']},
                        {'label': 'O2',
                         'smiles': '[O][O]',
-                        'concentration': 2},
+                        'concentration': [2, 2.5]},
                        {'label': 'N2',
                         'smiles': 'N#N',
                         'constant': True,
@@ -311,7 +311,8 @@ def test_write_rmg_input_file_seed_all_radicals():
 
     with open(file_path, 'r') as f:
         lines = f.readlines()
-    for line in ["    thermoLibraries=['BurkeH2O2'],\n",
+    for line in ["        'O2': [2, 2.5],\n",
+                 "    thermoLibraries=['BurkeH2O2'],\n",
                  "    label='methylethylester',\n",
                  "    label='methylethylester_radical_0',\n",
                  "    label='methylethylester_alkoxyl_0',\n",