def test_react_all_parallel(self):
"""
Test that the ``react_all`` function works in parallel using Python multiprocessing
"""
import rmgpy.rmg.main
rmgpy.rmg.main.maxproc = 2
procnum = 2
spcs = [
Species().from_smiles('C=C'),
Species().from_smiles('[CH3]'),
Species().from_smiles('[OH]'),
Species().from_smiles('CCCCCCCCCCC')
]
n = len(spcs)
reaction_list, spc_tuples = react_all(spcs, n, np.ones(n),
np.ones([n, n]),
np.ones([n, n, n]), procnum)
self.assertIsNotNone(reaction_list)
self.assertEqual(len(reaction_list), 94)
self.assertEqual(len(spc_tuples), 94)
flat_rxn_list = list(itertools.chain.from_iterable(reaction_list))
self.assertEqual(len(flat_rxn_list), 44)
self.assertTrue(
all([isinstance(rxn, TemplateReaction) for rxn in flat_rxn_list]))
# Reset module level maxproc back to default
rmgpy.rmg.main.maxproc = 1
def test_react_all(self):
"""
Test that the ``react_all`` function works in serial
"""
procnum = 1
spcs = [
Species().from_smiles('C=C'),
Species().from_smiles('[CH3]'),
Species().from_smiles('[OH]'),
Species().from_smiles('CCCCCCCCCCC')
]
n = len(spcs)
reaction_list, spc_tuples = react_all(spcs, n, np.ones(n),
np.ones([n, n]),
np.ones([n, n, n]), procnum)
self.assertIsNotNone(reaction_list)
self.assertEqual(len(reaction_list), 34)
self.assertEqual(len(spc_tuples), 34)
flat_rxn_list = list(itertools.chain.from_iterable(reaction_list))
self.assertEqual(len(flat_rxn_list), 44)
self.assertTrue(
all([isinstance(rxn, TemplateReaction) for rxn in flat_rxn_list]))
def testReactAll(self):
"""
Test that the ``react_all`` function works in serial
"""
procnum = 1
spcs = [
Species().fromSMILES('C=C'),
Species().fromSMILES('[CH3]'),
Species().fromSMILES('[OH]'),
Species().fromSMILES('CCCCCCCCCCC')
]
n = len(spcs)
reaction_list = react_all(spcs, n, np.ones(n), np.ones([n, n]),
np.ones([n, n, n]), procnum)
self.assertIsNotNone(reaction_list)
self.assertEqual(len(reaction_list), 44)
self.assertTrue(
all([isinstance(rxn, TemplateReaction) for rxn in reaction_list]))
def testReactAllParallel(self):
"""
Test that the ``react_all`` function works in parallel using Python multiprocessing
"""
import rmgpy.rmg.main
rmgpy.rmg.main.maxproc = 2
procnum = 2
spcs = [
Species().fromSMILES('C=C'),
Species().fromSMILES('[CH3]'),
Species().fromSMILES('[OH]'),
Species().fromSMILES('CCCCCCCCCCC')
]
n = len(spcs)
reaction_list = react_all(spcs, n, np.ones(n), np.ones([n, n]),
np.ones([n, n, n]), procnum)
self.assertIsNotNone(reaction_list)
self.assertEqual(len(reaction_list), 44)
self.assertTrue(
all([isinstance(rxn, TemplateReaction) for rxn in reaction_list]))