@@ -115,61 +115,44 @@ def setup_class(cls):
115115 pdepjob .active_j_rotor = True
116116 network = pdepjob .network
117117 cls .network = network
118- cls .Nisom = len (network .isomers )
119- cls .Nreac = len (network .reactants )
120- cls .Nprod = len (network .products )
121- cls .Npath = len (network .path_reactions )
122- cls .PathReaction2 = network .path_reactions [2 ]
123- cls .TminValue = pdepjob .Tmin .value
124- cls .Tmaxvalue = pdepjob .Tmax .value
125- cls .TmaxUnits = pdepjob .Tmax .units
126- cls .TlistValue = pdepjob .Tlist .value
127- cls .PminValue = pdepjob .Pmin .value
128- cls .Pcount = pdepjob .Pcount
129- cls .Tcount = pdepjob .Tcount
130- cls .GenTlist = pdepjob .generate_T_list ()
131- cls .PlistValue = pdepjob .Plist .value
132- cls .maximum_grain_size_value = pdepjob .maximum_grain_size .value
133- cls .method = pdepjob .method
134- cls .rmgmode = pdepjob .rmgmode
135118
136119 # test Arkane's interactions with the network module
137120 def test_num_isom (self ):
138121 """
139122 Test the number of isomers identified.
140123 """
141- assert self .Nisom == 2
124+ assert len ( self .network . isomers ) == 2
142125
143126 def test_num_reac (self ):
144127 """
145128 Test the number of reactants identified.
146129 """
147- assert self .Nreac == 1
130+ assert len ( self .network . reactants ) == 1
148131
149132 def test_num_prod (self ):
150133 """
151134 Test the number of products identified.
152135 """
153- assert self .Nprod == 1
136+ assert len ( self .network . products ) == 1
154137
155138 def test_n_path_reactions (self ):
156139 """
157140 Test the whether or not RMG mode is turned on.
158141 """
159- assert self .Npath == 3
142+ assert len ( self .network . path_reactions ) == 3
160143
161144 def test_path_reactions (self ):
162145 """
163146 Test a path reaction label
164147 """
165- assert str (self .PathReaction2 ) == "CH2OH <=> methoxy"
148+ assert str (self .network . path_reactions [ 2 ] ) == "CH2OH <=> methoxy"
166149
167150 # test Arkane's interactions with the pdep module
168151 def test_temperatures_units (self ):
169152 """
170153 Test the Temperature Units.
171154 """
172- assert str (self .TmaxUnits ) == "K"
155+ assert str (self .pdepjob . Tmax . units ) == "K"
173156
174157 def test_temperatures_limits (self ):
175158 """
@@ -182,7 +165,7 @@ def test_temperatures_list(self):
182165 """
183166 Test the temperature list.
184167 """
185- assert np .array_equal (self .TlistValue , np .array ([450 , 500 , 678 , 700 ]))
168+ assert np .array_equal (self .pdepjob . Tlist . value_si , np .array ([450 , 500 , 678 , 700 ]))
186169
187170 def test_pressure_limits (self ):
188171 """
@@ -195,43 +178,45 @@ def test_pressure_count(self):
195178 """
196179 Test the number pressures specified.
197180 """
198- assert self .Pcount == 7
181+ assert self .pdepjob . Pcount == 7
199182
200183 def test_temperature_count (self ):
201184 """
202185 Test the number temperatures specified.
203186 """
204- assert self .Tcount == 4
187+ assert self .pdepjob . Tcount == 4
205188
206189 def test_pressure_list (self ):
207190 """
208191 Test the pressure list.
209192 """
210- assert np .array_equal (self .PlistValue , np .array ([0.01 , 0.1 , 1 , 3 , 10 , 100 , 1000 ]))
193+ assert np .array_equal (self .pdepjob .Plist .value , np .array ([0.01 , 0.1 , 1 , 3 , 10 , 100 , 1000 ]))
194+ assert self .pdepjob .Plist .units == 'atm'
211195
212196 def test_generate_temperature_list (self ):
213197 """
214198 Test the generated temperature list.
215199 """
216- assert list (self .GenTlist ) == [450.0 , 500.0 , 678.0 , 700.0 ]
200+ assert list (self .pdepjob . generate_T_list () ) == [450.0 , 500.0 , 678.0 , 700.0 ]
217201
218202 def test_maximum_grain_size_value (self ):
219203 """
220204 Test the max grain size value.
221205 """
222- assert self .maximum_grain_size_value == 0.5
206+ assert self .pdepjob .maximum_grain_size .value == 0.5
207+ assert self .pdepjob .maximum_grain_size .units == 'kcal/mol'
223208
224209 def test_method (self ):
225210 """
226211 Test the master equation solution method chosen.
227212 """
228- assert self .method == "modified strong collision"
213+ assert self .pdepjob . method == "modified strong collision"
229214
230215 def test_rmg_mode (self ):
231216 """
232217 Test the whether or not RMG mode is turned on.
233218 """
234- assert self .rmgmode == False
219+ assert self .pdepjob . rmgmode == False
235220
236221 # Test Arkane's interactions with the kinetics module
237222 def test_calculate_tst_rate_coefficient (self ):
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