def setUp(self):
"""
A function run before each unit test in this class.
"""
rmgpy_path = os.path.normpath(os.path.join(get_path(), '..'))
qm = QMCalculator(software='mopac',
method='pm3',
fileStore=os.path.join(rmgpy_path, 'testing', 'qm', 'QMfiles'),
scratchDirectory=os.path.join(rmgpy_path, 'testing', 'qm', 'QMscratch'),
)
if not os.path.exists(qm.settings.fileStore):
os.makedirs(qm.settings.fileStore)
self.qmmol1 = MopacMolPM3(mol1, qm.settings)
def quantumMechanics(
software,
method,
fileStore = None,
scratchDirectory = None,
onlyCyclics = False,
maxRadicalNumber = 0,
):
from rmgpy.qm.main import QMCalculator
rmg.quantumMechanics = QMCalculator(software = software,
method = method,
fileStore = fileStore,
scratchDirectory = scratchDirectory,
onlyCyclics = onlyCyclics,
maxRadicalNumber = maxRadicalNumber,
)
def setUp(self):
"""
A function run before each unit test in this class.
"""
RMGpy_path = os.path.normpath(os.path.join(getPath(), '..'))
qm = QMCalculator(software='mopac',
method='pm7',
fileStore=os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles'),
scratchDirectory=os.path.join(RMGpy_path, 'testing', 'qm', 'QMscratch'),
)
if not os.path.exists(qm.settings.fileStore):
os.makedirs(qm.settings.fileStore)
mol1 = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
self.qmmol1 = MopacMolPM7(mol1, qm.settings)
def test_run_jobs(self):
"""Test that run_jobs() works properly."""
qm = QMCalculator(software='mopac',
method='pm3',
fileStore=self.fileStore,
onlyCyclics=True,
maxRadicalNumber=0,
)
output_directory = os.path.join(qm.settings.fileStore, '..', '..')
qm.set_default_output_directory(output_directory)
spc1 = Species().from_smiles('c1ccccc1')
spc2 = Species().from_smiles('CC1C=CC=CC=1')
spc_list = [spc1, spc2]
qm.run_jobs(spc_list, procnum=1)
class TestQMCalculator(unittest.TestCase):
"""
Contains unit tests for the QMSettings class.
"""
mopacEnv = os.getenv('MOPAC_DIR', default="/opt/mopac")
if os.path.exists(os.path.join(mopacEnv , 'MOPAC2012.exe')):
mopExecutablePath = os.path.join(mopacEnv , 'MOPAC2012.exe')
elif os.path.exists(os.path.join(mopacEnv , 'MOPAC2009.exe')):
mopExecutablePath = os.path.join(mopacEnv , 'MOPAC2009.exe')
else:
mopExecutablePath = os.path.join(mopacEnv , '(MOPAC 2009 or 2012)')
gaussEnv = os.getenv('GAUSS_EXEDIR') or os.getenv('g09root') or os.getenv('g03root') or ""
# GAUSS_EXEDIR may be a list like "path1:path2:path3"
for possibleDir in gaussEnv.split(':'):
if os.path.exists(os.path.join(possibleDir , 'g09')):
gaussExecutablePath = os.path.join(possibleDir , 'g09')
break
elif os.path.exists(os.path.join(possibleDir , 'g03')):
gaussExecutablePath = os.path.join(possibleDir , 'g03')
break
else:
gaussExecutablePath = os.path.join(gaussEnv , '(g03 or g09)')
def setUp(self):
"""
A function run before each unit test in this class.
"""
RMGpy_path = os.path.normpath(os.path.join(getPath(),'..'))
fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles')
self.mop1 = QMCalculator(software = 'mopac',
method = 'pm3',
fileStore = fileStore
)
self.mop2 = QMCalculator(software = 'mopac',
method = 'pm6',
)
self.mop3 = QMCalculator(software = 'mopac',
method = 'pm7',
fileStore = fileStore
)
self.mop4 = QMCalculator(software = 'mopac',
method = 'pm8',
fileStore = fileStore
)
self.gauss1 = QMCalculator(software = 'gaussian',
method = 'pm3',
)
self.gauss2 = QMCalculator(software = 'gaussian',
method = 'pm6',
fileStore = fileStore
)
self.gauss3 = QMCalculator(software = 'gaussian',
method = 'pm7',
fileStore = fileStore
)
self.molpro1 = QMCalculator(software = 'molpro',
method = 'mp2',
fileStore = fileStore
)
self.qmmol1 = QMCalculator(fileStore=fileStore)
self.qmmol1.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'qm', 'bin')
self.qmmol2 = QMCalculator(fileStore=fileStore)
self.qmmol2.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'hexadiene', 'input.py')
def testSetDefaultOutputDirectory(self):
"""
Test that setDefaultOutputDirectory() works correctly.
"""
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNone(self.mop2.settings.fileStore)
self.assertIsNone(self.gauss1.settings.fileStore)
self.assertIsNone(self.mop1.settings.scratchDirectory)
self.assertIsNone(self.mop2.settings.scratchDirectory)
self.assertIsNone(self.mop3.settings.scratchDirectory)
self.assertIsNone(self.gauss1.settings.scratchDirectory)
self.assertIsNone(self.gauss2.settings.scratchDirectory)
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..','..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop2.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss1.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNotNone(self.mop1.settings.scratchDirectory)
self.assertIsNotNone(self.mop2.settings.scratchDirectory)
self.assertIsNotNone(self.mop3.settings.scratchDirectory)
self.assertIsNotNone(self.gauss1.settings.scratchDirectory)
self.assertIsNotNone(self.gauss2.settings.scratchDirectory)
def testCheckPaths(self):
"""
Test that checkPaths() works correctly.
"""
with self.assertRaises(Exception):
self.qmmol1.checkPaths()
self.qmmol2.checkPaths()
def testInitialize(self):
"""
Test that initialize() works correctly.
"""
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
try:
self.mop1.initialize()
self.mop2.initialize()
self.mop3.initialize()
self.gauss1.initialize()
self.gauss2.initialize()
except AssertionError:
self.fail("checkAllSet() raised unexpected AssertionError.")
except Exception:
self.fail("initialize() raised Exception. Output file paths not correctly set.")
def testGetThermoData(self):
"""
Test that getThermoData() fails when expected.
"""
outputDirectory = os.path.join(self.mop4.settings.fileStore, '..', '..')
self.mop4.setDefaultOutputDirectory(outputDirectory)
self.gauss3.setDefaultOutputDirectory(outputDirectory)
self.molpro1.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
with self.assertRaises(Exception):
self.mop4.getThermoData(mol)
self.gauss3.getThermoData(mol)
self.molpro1.getThermoData(mol)
@unittest.skipIf(os.path.exists(mopExecutablePath)==False, "If MOPAC installed, try checking your environment variables.")
def testGetThermoDataMopac(self):
"""
Test that getThermoData() works correctly.
"""
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
try:
fileList = os.listdir(self.mop1.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.mop1.settings.fileStore, fileName))
except OSError:
pass
try:
fileList = os.listdir(self.mop2.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.mop2.settings.fileStore, fileName))
except OSError:
pass
try:
fileList = os.listdir(self.mop3.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.mop3.settings.fileStore, fileName))
except OSError:
pass
thermo1 = self.mop1.getThermoData(mol)
thermo2 = self.mop2.getThermoData(mol)
thermo3 = self.mop3.getThermoData(mol)
self.assertTrue(thermo1.comment.startswith('QM MopacMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM MopacMolPM6'))
self.assertTrue(thermo3.comment.startswith('QM MopacMolPM7'))
self.assertAlmostEqual(thermo1.H298.value_si, 169708.0608, 1) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 334.5007584, 1) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 167704.4270, 1) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.0999241, 1) # to 1 decimal place
self.assertAlmostEqual(thermo3.H298.value_si, 166168.8571, 1) # to 1 decimal place
self.assertAlmostEqual(thermo3.S298.value_si, 336.3330406, 1) # to 1 decimal place
@unittest.skipIf(os.path.exists(gaussExecutablePath)==False, "If GAUSSIAN installed, try checking your environment variables.")
def testGetThermoDataGaussian(self):
"""
Test that getThermoData() works correctly.
"""
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
try:
fileList = os.listdir(self.gauss1.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.gauss1.settings.fileStore, fileName))
except OSError:
pass
try:
fileList = os.listdir(self.gauss2.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.gauss2.settings.fileStore, fileName))
except OSError:
pass
thermo1 = self.gauss1.getThermoData(mol)
thermo2 = self.gauss2.getThermoData(mol)
self.assertTrue(thermo1.comment.startswith('QM GaussianMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM GaussianMolPM6'))
self.assertAlmostEqual(thermo1.H298.value_si, 169908.3376, 0) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 335.5438748, 0) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 169326.2504, 0) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.2696063, 0) # to 1 decimal place
def saveForm(self, posted, form):
"""
Save form data into input.py file specified by the path.
"""
# Clean past history
self.rmg = RMG()
# Databases
#self.rmg.databaseDirectory = settings['database.directory']
self.rmg.thermoLibraries = []
if posted.thermo_libraries.all():
self.rmg.thermoLibraries = [
item.thermolib.encode()
for item in posted.thermo_libraries.all()
]
self.rmg.reactionLibraries = []
self.rmg.seedMechanisms = []
if posted.reaction_libraries.all():
for item in posted.reaction_libraries.all():
if not item.seedmech and not item.edge:
self.rmg.reactionLibraries.append(
(item.reactionlib.encode(), False))
elif not item.seedmech:
self.rmg.reactionLibraries.append(
(item.reactionlib.encode(), True))
else:
self.rmg.seedMechanisms.append(item.reactionlib.encode())
self.rmg.statmechLibraries = []
self.rmg.kineticsDepositories = 'default'
self.rmg.kineticsFamilies = 'default'
self.rmg.kineticsEstimator = 'rate rules'
# Species
self.rmg.initialSpecies = []
speciesDict = {}
initialMoleFractions = {}
self.rmg.reactionModel = CoreEdgeReactionModel()
for item in posted.reactor_species.all():
structure = Molecule().fromAdjacencyList(item.adjlist.encode())
spec, isNew = self.rmg.reactionModel.makeNewSpecies(
structure,
label=item.name.encode(),
reactive=False if item.inert else True)
self.rmg.initialSpecies.append(spec)
speciesDict[item.name.encode()] = spec
initialMoleFractions[spec] = item.molefrac
# Reactor systems
self.rmg.reactionSystems = []
for item in posted.reactor_systems.all():
T = Quantity(item.temperature, item.temperature_units.encode())
P = Quantity(item.pressure, item.pressure_units.encode())
termination = []
if item.conversion:
termination.append(
TerminationConversion(speciesDict[item.species.encode()],
item.conversion))
termination.append(
TerminationTime(
Quantity(item.terminationtime, item.time_units.encode())))
# Sensitivity Analysis
sensitiveSpecies = []
if item.sensitivity:
if isinstance(item.sensitivity.encode(), str):
sensitivity = item.sensitivity.encode().split(',')
for spec in sensitivity:
sensitiveSpecies.append(speciesDict[spec.strip()])
system = SimpleReactor(T, P, initialMoleFractions, termination,
sensitiveSpecies, item.sensitivityThreshold)
self.rmg.reactionSystems.append(system)
# Simulator tolerances
self.rmg.absoluteTolerance = form.cleaned_data['simulator_atol']
self.rmg.relativeTolerance = form.cleaned_data['simulator_rtol']
self.rmg.sensitivityAbsoluteTolerance = form.cleaned_data[
'simulator_sens_atol']
self.rmg.sensitivityRelativeTolerance = form.cleaned_data[
'simulator_sens_rtol']
self.rmg.fluxToleranceKeepInEdge = form.cleaned_data[
'toleranceKeepInEdge']
self.rmg.fluxToleranceMoveToCore = form.cleaned_data[
'toleranceMoveToCore']
self.rmg.fluxToleranceInterrupt = form.cleaned_data[
'toleranceInterruptSimulation']
self.rmg.maximumEdgeSpecies = form.cleaned_data['maximumEdgeSpecies']
self.rmg.minCoreSizeForPrune = form.cleaned_data['minCoreSizeForPrune']
self.rmg.minSpeciesExistIterationsForPrune = form.cleaned_data[
'minSpeciesExistIterationsForPrune']
self.rmg.filterReactions = form.cleaned_data['filterReactions']
# Pressure Dependence
pdep = form.cleaned_data['pdep'].encode()
if pdep != 'off':
self.rmg.pressureDependence = PressureDependenceJob(network=None)
self.rmg.pressureDependence.method = pdep
# Process interpolation model
if form.cleaned_data['interpolation'].encode() == 'chebyshev':
self.rmg.pressureDependence.interpolationModel = (
form.cleaned_data['interpolation'].encode(),
form.cleaned_data['temp_basis'],
form.cleaned_data['p_basis'])
else:
self.rmg.pressureDependence.interpolationModel = (
form.cleaned_data['interpolation'].encode(), )
# Temperature and pressure range
self.rmg.pressureDependence.Tmin = Quantity(
form.cleaned_data['temp_low'],
form.cleaned_data['temprange_units'].encode())
self.rmg.pressureDependence.Tmax = Quantity(
form.cleaned_data['temp_high'],
form.cleaned_data['temprange_units'].encode())
self.rmg.pressureDependence.Tcount = form.cleaned_data[
'temp_interp']
self.rmg.pressureDependence.generateTemperatureList()
self.rmg.pressureDependence.Pmin = Quantity(
form.cleaned_data['p_low'],
form.cleaned_data['prange_units'].encode())
self.rmg.pressureDependence.Pmax = Quantity(
form.cleaned_data['p_high'],
form.cleaned_data['prange_units'].encode())
self.rmg.pressureDependence.Pcount = form.cleaned_data['p_interp']
self.rmg.pressureDependence.generatePressureList()
# Process grain size and count
self.rmg.pressureDependence.grainSize = Quantity(
form.cleaned_data['maximumGrainSize'],
form.cleaned_data['grainsize_units'].encode())
self.rmg.pressureDependence.grainCount = form.cleaned_data[
'minimumNumberOfGrains']
self.rmg.pressureDependence.maximumAtoms = form.cleaned_data[
'maximumAtoms']
# Additional Options
self.rmg.units = 'si'
self.rmg.saveRestartPeriod = Quantity(
form.cleaned_data['saveRestartPeriod'],
form.cleaned_data['saveRestartPeriodUnits'].encode(
)) if form.cleaned_data['saveRestartPeriod'] else None
self.rmg.generateOutputHTML = form.cleaned_data['generateOutputHTML']
self.rmg.generatePlots = form.cleaned_data['generatePlots']
self.rmg.saveSimulationProfiles = form.cleaned_data[
'saveSimulationProfiles']
self.rmg.saveEdgeSpecies = form.cleaned_data['saveEdgeSpecies']
self.rmg.verboseComments = form.cleaned_data['verboseComments']
# Species Constraints
speciesConstraints = form.cleaned_data['speciesConstraints']
if speciesConstraints == 'on':
allowed = []
if form.cleaned_data['allowed_inputSpecies']:
allowed.append('input species')
if form.cleaned_data['allowed_seedMechanisms']:
allowed.append('seed mechanisms')
if form.cleaned_data['allowed_reactionLibraries']:
allowed.append('reaction libraries')
self.rmg.speciesConstraints['allowed'] = allowed
self.rmg.speciesConstraints[
'maximumCarbonAtoms'] = form.cleaned_data['maximumCarbonAtoms']
self.rmg.speciesConstraints[
'maximumOxygenAtoms'] = form.cleaned_data['maximumOxygenAtoms']
self.rmg.speciesConstraints[
'maximumNitrogenAtoms'] = form.cleaned_data[
'maximumNitrogenAtoms']
self.rmg.speciesConstraints[
'maximumSiliconAtoms'] = form.cleaned_data[
'maximumSiliconAtoms']
self.rmg.speciesConstraints[
'maximumSulfurAtoms'] = form.cleaned_data['maximumSulfurAtoms']
self.rmg.speciesConstraints[
'maximumHeavyAtoms'] = form.cleaned_data['maximumHeavyAtoms']
self.rmg.speciesConstraints[
'maximumRadicalElectrons'] = form.cleaned_data[
'maximumRadicalElectrons']
self.rmg.speciesConstraints['allowSingletO2'] = form.cleaned_data[
'allowSingletO2']
# Quantum Calculations
quantumCalc = form.cleaned_data['quantumCalc']
if quantumCalc == 'on':
from rmgpy.qm.main import QMCalculator
self.rmg.quantumMechanics = QMCalculator(
software=form.cleaned_data['software'].encode(),
method=form.cleaned_data['method'].encode(),
fileStore=form.cleaned_data['fileStore'].encode(),
scratchDirectory=form.cleaned_data['scratchDirectory'].encode(
),
onlyCyclics=form.cleaned_data['onlyCyclics'],
maxRadicalNumber=form.cleaned_data['maxRadicalNumber'],
)
# Save the input.py file
self.rmg.saveInput(self.savepath)
def setUp(self):
"""
A function run before each unit test in this class.
"""
rmg_path = os.path.normpath(os.path.join(get_path(), '..'))
self.fileStore = os.path.join(rmg_path, 'testing', 'qm', 'QMfiles')
self.mop1 = QMCalculator(software='mopac',
method='pm3',
fileStore=self.fileStore)
self.mop2 = QMCalculator(
software='mopac',
method='pm6',
)
self.mop3 = QMCalculator(software='mopac',
method='pm7',
fileStore=self.fileStore)
self.mop4 = QMCalculator(software='mopac',
method='pm8',
fileStore=self.fileStore)
self.gauss1 = QMCalculator(
software='gaussian',
method='pm3',
)
self.gauss2 = QMCalculator(software='gaussian',
method='pm6',
fileStore=self.fileStore)
self.gauss3 = QMCalculator(software='gaussian',
method='pm7',
fileStore=self.fileStore)
self.molpro1 = QMCalculator(software='molpro',
method='mp2',
fileStore=self.fileStore)
self.qmmol1 = QMCalculator(fileStore=self.fileStore)
self.qmmol2 = QMCalculator(fileStore=self.fileStore)
class TestQMCalculator(unittest.TestCase):
"""
Contains unit tests for the QMSettings class.
"""
mopExecutablePath = Mopac.executablePath
if not os.path.exists(mopExecutablePath):
NO_MOPAC = NO_LICENCE = True
else:
NO_MOPAC = False
process = subprocess.Popen(mopExecutablePath,
stdin=subprocess.PIPE,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdut, stderr = process.communicate(b'\n')
NO_LICENCE = b'To install the MOPAC license' in stderr
gaussExecutablePath = Gaussian.executablePath
NO_GAUSSIAN = not os.path.exists(gaussExecutablePath)
def setUp(self):
"""
A function run before each unit test in this class.
"""
rmg_path = os.path.normpath(os.path.join(get_path(), '..'))
self.fileStore = os.path.join(rmg_path, 'testing', 'qm', 'QMfiles')
self.mop1 = QMCalculator(software='mopac',
method='pm3',
fileStore=self.fileStore)
self.mop2 = QMCalculator(
software='mopac',
method='pm6',
)
self.mop3 = QMCalculator(software='mopac',
method='pm7',
fileStore=self.fileStore)
self.mop4 = QMCalculator(software='mopac',
method='pm8',
fileStore=self.fileStore)
self.gauss1 = QMCalculator(
software='gaussian',
method='pm3',
)
self.gauss2 = QMCalculator(software='gaussian',
method='pm6',
fileStore=self.fileStore)
self.gauss3 = QMCalculator(software='gaussian',
method='pm7',
fileStore=self.fileStore)
self.molpro1 = QMCalculator(software='molpro',
method='mp2',
fileStore=self.fileStore)
self.qmmol1 = QMCalculator(fileStore=self.fileStore)
self.qmmol2 = QMCalculator(fileStore=self.fileStore)
def test_set_default_output_directory(self):
"""
Test that set_default_output_directory() works correctly.
"""
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNone(self.mop2.settings.fileStore)
self.assertIsNone(self.gauss1.settings.fileStore)
self.assertIsNone(self.mop1.settings.scratchDirectory)
self.assertIsNone(self.mop2.settings.scratchDirectory)
self.assertIsNone(self.mop3.settings.scratchDirectory)
self.assertIsNone(self.gauss1.settings.scratchDirectory)
self.assertIsNone(self.gauss2.settings.scratchDirectory)
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..',
'..')
self.mop1.set_default_output_directory(outputDirectory)
self.mop2.set_default_output_directory(outputDirectory)
self.mop3.set_default_output_directory(outputDirectory)
self.gauss1.set_default_output_directory(outputDirectory)
self.gauss2.set_default_output_directory(outputDirectory)
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop2.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss1.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNotNone(self.mop1.settings.scratchDirectory)
self.assertIsNotNone(self.mop2.settings.scratchDirectory)
self.assertIsNotNone(self.mop3.settings.scratchDirectory)
self.assertIsNotNone(self.gauss1.settings.scratchDirectory)
self.assertIsNotNone(self.gauss2.settings.scratchDirectory)
def test_initialize(self):
"""
Test that initialize() works correctly.
"""
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..',
'..')
self.mop1.set_default_output_directory(outputDirectory)
self.mop2.set_default_output_directory(outputDirectory)
self.mop3.set_default_output_directory(outputDirectory)
self.gauss1.set_default_output_directory(outputDirectory)
self.gauss2.set_default_output_directory(outputDirectory)
try:
self.mop1.initialize()
self.mop2.initialize()
self.mop3.initialize()
self.gauss1.initialize()
self.gauss2.initialize()
except AssertionError:
self.fail("initialize() raised unexpected AssertionError.")
except Exception:
self.fail(
"initialize() raised Exception. Output file paths not correctly set."
)
def test_get_thermo_data(self):
"""
Test that get_thermo_data() fails when expected.
"""
output_directory = os.path.join(self.mop4.settings.fileStore, '..',
'..')
self.mop4.set_default_output_directory(output_directory)
self.gauss3.set_default_output_directory(output_directory)
self.molpro1.set_default_output_directory(output_directory)
mol = Molecule().from_smiles('C1=CC=C2C=CC=CC2=C1')
with self.assertRaises(Exception):
self.mop4.get_thermo_data(mol)
self.gauss3.get_thermo_data(mol)
self.molpro1.get_thermo_data(mol)
@unittest.skipIf(
NO_MOPAC,
"MOPAC not found. Try resetting your environment variables if you want to use it."
)
@unittest.skipIf(NO_LICENCE,
"MOPAC license not installed. Run mopac for instructions")
def test_get_thermo_data_mopac(self):
"""
Test that Mocpac get_thermo_data() works correctly.
"""
output_directory = os.path.join(self.mop1.settings.fileStore, '..',
'..')
self.mop1.set_default_output_directory(output_directory)
self.mop2.set_default_output_directory(output_directory)
self.mop3.set_default_output_directory(output_directory)
mol = Molecule().from_smiles('C1=CC=C2C=CC=CC2=C1')
for directory in (self.mop1.settings.fileStore,
self.mop1.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
for directory in (self.mop2.settings.fileStore,
self.mop2.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
for directory in (self.mop3.settings.fileStore,
self.mop3.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
thermo1 = self.mop1.get_thermo_data(mol)
thermo2 = self.mop2.get_thermo_data(mol)
thermo3 = self.mop3.get_thermo_data(mol)
self.assertTrue(thermo1.comment.startswith('QM MopacMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM MopacMolPM6'))
self.assertTrue(thermo3.comment.startswith('QM MopacMolPM7'))
self.assertAlmostEqual(thermo1.H298.value_si, 169708.0608,
1) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 334.5007584,
1) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 167704.4270,
1) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.0999241,
1) # to 1 decimal place
self.assertAlmostEqual(thermo3.H298.value_si, 166168.8571,
1) # to 1 decimal place
self.assertAlmostEqual(thermo3.S298.value_si, 336.3330406,
1) # to 1 decimal place
@unittest.skipIf(
NO_GAUSSIAN,
"Gaussian not found. Try resetting your environment variables if you want to use it."
)
def test_get_thermo_data_gaussian(self):
"""
Test that Gaussian get_thermo_data() works correctly.
"""
output_directory = os.path.join(self.mop1.settings.fileStore, '..',
'..')
self.gauss1.set_default_output_directory(output_directory)
self.gauss2.set_default_output_directory(output_directory)
mol = Molecule().from_smiles('C1=CC=C2C=CC=CC2=C1')
for directory in (self.gauss1.settings.fileStore,
self.gauss1.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
for directory in (self.gauss1.settings.fileStore,
self.gauss2.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
thermo1 = self.gauss1.get_thermo_data(mol)
thermo2 = self.gauss2.get_thermo_data(mol)
self.assertTrue(thermo1.comment.startswith('QM GaussianMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM GaussianMolPM6'))
self.assertAlmostEqual(thermo1.H298.value_si, 169908.3376,
0) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 335.5438748,
0) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 169326.2504,
0) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.2696063,
0) # to 1 decimal place
@unittest.skipIf(
NO_MOPAC,
"MOPAC not found. Try resetting your environment variables if you want to use it."
)
@unittest.skipIf(NO_LICENCE,
"MOPAC license not installed. Run mopac for instructions")
def test_run_jobs(self):
"""Test that run_jobs() works properly."""
qm = QMCalculator(
software='mopac',
method='pm3',
fileStore=self.fileStore,
onlyCyclics=True,
maxRadicalNumber=0,
)
output_directory = os.path.join(qm.settings.fileStore, '..', '..')
qm.set_default_output_directory(output_directory)
spc1 = Species().from_smiles('c1ccccc1')
spc2 = Species().from_smiles('CC1C=CC=CC=1')
spc_list = [spc1, spc2]
qm.run_jobs(spc_list, procnum=1)
class TestQMCalculator(unittest.TestCase):
"""
Contains unit tests for the QMSettings class.
"""
mopExecutablePath = Mopac.executablePath
if not os.path.exists(mopExecutablePath):
NO_MOPAC = NO_LICENCE = True
else:
NO_MOPAC = False
process = subprocess.Popen(mopExecutablePath,
stdin=subprocess.PIPE,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
stdut, stderr = process.communicate("\n")
NO_LICENCE = 'To install the MOPAC license' in stderr
gaussExecutablePath = Gaussian.executablePath
NO_GAUSSIAN = not os.path.exists(gaussExecutablePath)
def setUp(self):
"""
A function run before each unit test in this class.
"""
RMGpy_path = os.path.normpath(os.path.join(getPath(),'..'))
fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles')
self.mop1 = QMCalculator(software = 'mopac',
method = 'pm3',
fileStore = fileStore
)
self.mop2 = QMCalculator(software = 'mopac',
method = 'pm6',
)
self.mop3 = QMCalculator(software = 'mopac',
method = 'pm7',
fileStore = fileStore
)
self.mop4 = QMCalculator(software = 'mopac',
method = 'pm8',
fileStore = fileStore
)
self.gauss1 = QMCalculator(software = 'gaussian',
method = 'pm3',
)
self.gauss2 = QMCalculator(software = 'gaussian',
method = 'pm6',
fileStore = fileStore
)
self.gauss3 = QMCalculator(software = 'gaussian',
method = 'pm7',
fileStore = fileStore
)
self.molpro1 = QMCalculator(software = 'molpro',
method = 'mp2',
fileStore = fileStore
)
self.qmmol1 = QMCalculator(fileStore=fileStore)
self.qmmol2 = QMCalculator(fileStore=fileStore)
def testSetDefaultOutputDirectory(self):
"""
Test that setDefaultOutputDirectory() works correctly.
"""
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNone(self.mop2.settings.fileStore)
self.assertIsNone(self.gauss1.settings.fileStore)
self.assertIsNone(self.mop1.settings.scratchDirectory)
self.assertIsNone(self.mop2.settings.scratchDirectory)
self.assertIsNone(self.mop3.settings.scratchDirectory)
self.assertIsNone(self.gauss1.settings.scratchDirectory)
self.assertIsNone(self.gauss2.settings.scratchDirectory)
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..','..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop2.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss1.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNotNone(self.mop1.settings.scratchDirectory)
self.assertIsNotNone(self.mop2.settings.scratchDirectory)
self.assertIsNotNone(self.mop3.settings.scratchDirectory)
self.assertIsNotNone(self.gauss1.settings.scratchDirectory)
self.assertIsNotNone(self.gauss2.settings.scratchDirectory)
def testInitialize(self):
"""
Test that initialize() works correctly.
"""
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
try:
self.mop1.initialize()
self.mop2.initialize()
self.mop3.initialize()
self.gauss1.initialize()
self.gauss2.initialize()
except AssertionError:
self.fail("initialize() raised unexpected AssertionError.")
except Exception:
self.fail("initialize() raised Exception. Output file paths not correctly set.")
def testGetThermoData(self):
"""
Test that getThermoData() fails when expected.
"""
outputDirectory = os.path.join(self.mop4.settings.fileStore, '..', '..')
self.mop4.setDefaultOutputDirectory(outputDirectory)
self.gauss3.setDefaultOutputDirectory(outputDirectory)
self.molpro1.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
with self.assertRaises(Exception):
self.mop4.getThermoData(mol)
self.gauss3.getThermoData(mol)
self.molpro1.getThermoData(mol)
@unittest.skipIf(NO_MOPAC, "MOPAC not found. Try resetting your environment variables if you want to use it.")
@unittest.skipIf(NO_LICENCE, "MOPAC license not installed. Run mopac for instructions")
def testGetThermoDataMopac(self):
"""
Test that Mocpac getThermoData() works correctly.
"""
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
for directory in (self.mop1.settings.fileStore, self.mop1.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
for directory in (self.mop2.settings.fileStore, self.mop2.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
for directory in (self.mop3.settings.fileStore, self.mop3.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
thermo1 = self.mop1.getThermoData(mol)
thermo2 = self.mop2.getThermoData(mol)
thermo3 = self.mop3.getThermoData(mol)
self.assertTrue(thermo1.comment.startswith('QM MopacMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM MopacMolPM6'))
self.assertTrue(thermo3.comment.startswith('QM MopacMolPM7'))
self.assertAlmostEqual(thermo1.H298.value_si, 169708.0608, 1) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 334.5007584, 1) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 167704.4270, 1) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.0999241, 1) # to 1 decimal place
self.assertAlmostEqual(thermo3.H298.value_si, 166168.8571, 1) # to 1 decimal place
self.assertAlmostEqual(thermo3.S298.value_si, 336.3330406, 1) # to 1 decimal place
@unittest.skipIf(NO_GAUSSIAN, "Gaussian not found. Try resetting your environment variables if you want to use it.")
def testGetThermoDataGaussian(self):
"""
Test that Gaussian getThermoData() works correctly.
"""
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
for directory in (self.gauss1.settings.fileStore, self.gauss1.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
for directory in (self.gauss1.settings.fileStore, self.gauss2.settings.scratchDirectory):
shutil.rmtree(directory, ignore_errors=True)
thermo1 = self.gauss1.getThermoData(mol)
thermo2 = self.gauss2.getThermoData(mol)
self.assertTrue(thermo1.comment.startswith('QM GaussianMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM GaussianMolPM6'))
self.assertAlmostEqual(thermo1.H298.value_si, 169908.3376, 0) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 335.5438748, 0) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 169326.2504, 0) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.2696063, 0) # to 1 decimal place
class TestQMCalculator(unittest.TestCase):
"""
Contains unit tests for the QMSettings class.
"""
mopacEnv = os.getenv('MOPAC_DIR', default="/opt/mopac")
if os.path.exists(os.path.join(mopacEnv , 'MOPAC2012.exe')):
mopExecutablePath = os.path.join(mopacEnv , 'MOPAC2012.exe')
elif os.path.exists(os.path.join(mopacEnv , 'MOPAC2009.exe')):
mopExecutablePath = os.path.join(mopacEnv , 'MOPAC2009.exe')
else:
mopExecutablePath = os.path.join(mopacEnv , '(MOPAC 2009 or 2012)')
gaussEnv = os.getenv('GAUSS_EXEDIR') or os.getenv('g09root') or os.getenv('g03root') or ""
# GAUSS_EXEDIR may be a list like "path1:path2:path3"
for possibleDir in gaussEnv.split(':'):
if os.path.exists(os.path.join(possibleDir , 'g09')):
gaussExecutablePath = os.path.join(possibleDir , 'g09')
break
elif os.path.exists(os.path.join(possibleDir , 'g03')):
gaussExecutablePath = os.path.join(possibleDir , 'g03')
break
else:
gaussExecutablePath = os.path.join(gaussEnv , '(g03 or g09)')
def setUp(self):
"""
A function run before each unit test in this class.
"""
RMGpy_path = os.path.normpath(os.path.join(getPath(),'..'))
fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles')
self.mop1 = QMCalculator(software = 'mopac',
method = 'pm3',
fileStore = fileStore
)
self.mop2 = QMCalculator(software = 'mopac',
method = 'pm6',
)
self.mop3 = QMCalculator(software = 'mopac',
method = 'pm7',
fileStore = fileStore
)
self.mop4 = QMCalculator(software = 'mopac',
method = 'pm8',
fileStore = fileStore
)
self.gauss1 = QMCalculator(software = 'gaussian',
method = 'pm3',
)
self.gauss2 = QMCalculator(software = 'gaussian',
method = 'pm6',
fileStore = fileStore
)
self.gauss3 = QMCalculator(software = 'gaussian',
method = 'pm7',
fileStore = fileStore
)
self.molpro1 = QMCalculator(software = 'molpro',
method = 'mp2',
fileStore = fileStore
)
self.qmmol1 = QMCalculator(fileStore=fileStore)
self.qmmol2 = QMCalculator(fileStore=fileStore)
def testSetDefaultOutputDirectory(self):
"""
Test that setDefaultOutputDirectory() works correctly.
"""
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNone(self.mop2.settings.fileStore)
self.assertIsNone(self.gauss1.settings.fileStore)
self.assertIsNone(self.mop1.settings.scratchDirectory)
self.assertIsNone(self.mop2.settings.scratchDirectory)
self.assertIsNone(self.mop3.settings.scratchDirectory)
self.assertIsNone(self.gauss1.settings.scratchDirectory)
self.assertIsNone(self.gauss2.settings.scratchDirectory)
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..','..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
self.assertIsNotNone(self.mop1.settings.fileStore)
self.assertIsNotNone(self.mop2.settings.fileStore)
self.assertIsNotNone(self.mop3.settings.fileStore)
self.assertIsNotNone(self.gauss1.settings.fileStore)
self.assertIsNotNone(self.gauss2.settings.fileStore)
self.assertIsNotNone(self.mop1.settings.scratchDirectory)
self.assertIsNotNone(self.mop2.settings.scratchDirectory)
self.assertIsNotNone(self.mop3.settings.scratchDirectory)
self.assertIsNotNone(self.gauss1.settings.scratchDirectory)
self.assertIsNotNone(self.gauss2.settings.scratchDirectory)
def testInitialize(self):
"""
Test that initialize() works correctly.
"""
# Now set the default directories for those not set
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
try:
self.mop1.initialize()
self.mop2.initialize()
self.mop3.initialize()
self.gauss1.initialize()
self.gauss2.initialize()
except AssertionError:
self.fail("checkAllSet() raised unexpected AssertionError.")
except Exception:
self.fail("initialize() raised Exception. Output file paths not correctly set.")
def testGetThermoData(self):
"""
Test that getThermoData() fails when expected.
"""
outputDirectory = os.path.join(self.mop4.settings.fileStore, '..', '..')
self.mop4.setDefaultOutputDirectory(outputDirectory)
self.gauss3.setDefaultOutputDirectory(outputDirectory)
self.molpro1.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
with self.assertRaises(Exception):
self.mop4.getThermoData(mol)
self.gauss3.getThermoData(mol)
self.molpro1.getThermoData(mol)
@unittest.skipIf(os.path.exists(mopExecutablePath)==False, "If MOPAC installed, try checking your environment variables.")
def testGetThermoDataMopac(self):
"""
Test that getThermoData() works correctly.
"""
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.mop1.setDefaultOutputDirectory(outputDirectory)
self.mop2.setDefaultOutputDirectory(outputDirectory)
self.mop3.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
try:
fileList = os.listdir(self.mop1.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.mop1.settings.fileStore, fileName))
except OSError:
pass
try:
fileList = os.listdir(self.mop2.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.mop2.settings.fileStore, fileName))
except OSError:
pass
try:
fileList = os.listdir(self.mop3.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.mop3.settings.fileStore, fileName))
except OSError:
pass
thermo1 = self.mop1.getThermoData(mol)
thermo2 = self.mop2.getThermoData(mol)
thermo3 = self.mop3.getThermoData(mol)
self.assertTrue(thermo1.comment.startswith('QM MopacMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM MopacMolPM6'))
self.assertTrue(thermo3.comment.startswith('QM MopacMolPM7'))
self.assertAlmostEqual(thermo1.H298.value_si, 169708.0608, 1) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 334.5007584, 1) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 167704.4270, 1) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.0999241, 1) # to 1 decimal place
self.assertAlmostEqual(thermo3.H298.value_si, 166168.8571, 1) # to 1 decimal place
self.assertAlmostEqual(thermo3.S298.value_si, 336.3330406, 1) # to 1 decimal place
@unittest.skipIf(os.path.exists(gaussExecutablePath)==False, "If GAUSSIAN installed, try checking your environment variables.")
def testGetThermoDataGaussian(self):
"""
Test that getThermoData() works correctly.
"""
outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..')
self.gauss1.setDefaultOutputDirectory(outputDirectory)
self.gauss2.setDefaultOutputDirectory(outputDirectory)
mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
try:
fileList = os.listdir(self.gauss1.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.gauss1.settings.fileStore, fileName))
except OSError:
pass
try:
fileList = os.listdir(self.gauss2.settings.fileStore)
for fileName in fileList:
os.remove(os.path.join(self.gauss2.settings.fileStore, fileName))
except OSError:
pass
thermo1 = self.gauss1.getThermoData(mol)
thermo2 = self.gauss2.getThermoData(mol)
self.assertTrue(thermo1.comment.startswith('QM GaussianMolPM3'))
self.assertTrue(thermo2.comment.startswith('QM GaussianMolPM6'))
self.assertAlmostEqual(thermo1.H298.value_si, 169908.3376, 0) # to 1 decimal place
self.assertAlmostEqual(thermo1.S298.value_si, 335.5438748, 0) # to 1 decimal place
self.assertAlmostEqual(thermo2.H298.value_si, 169326.2504, 0) # to 1 decimal place
self.assertAlmostEqual(thermo2.S298.value_si, 338.2696063, 0) # to 1 decimal place
from rmgpy import getPath
from rmgpy.qm.main import QMCalculator
from rmgpy.molecule import Molecule
from rmgpy.qm.gaussian import GaussianMolPM3, GaussianMolPM6
gaussEnv = os.getenv('GAUSS_EXEDIR') or os.getenv('g09root') or os.getenv(
'g03root') or ""
if os.path.exists(os.path.join(gaussEnv, 'g09')):
executablePath = os.path.join(gaussEnv, 'g09')
elif os.path.exists(os.path.join(gaussEnv, 'g03')):
executablePath = os.path.join(gaussEnv, 'g03')
else:
executablePath = os.path.join(gaussEnv, '(g03 or g09)')
qm = QMCalculator()
qm.settings.software = 'gaussian'
RMGpy_path = os.path.normpath(os.path.join(getPath(), '..'))
qm.settings.fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles')
qm.settings.scratchDirectory = None
qm.settings.onlyCyclics = False
qm.settings.maxRadicalNumber = 0
mol1 = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1')
class TestGaussianMolPM3(unittest.TestCase):
"""
Contains unit tests for the Geometry class.
"""
@unittest.skipIf(
def setUp(self): """ A function run before each unit test in this class. """ RMGpy_path = os.path.normpath(os.path.join(getPath(),'..')) fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles') self.mop1 = QMCalculator(software = 'mopac', method = 'pm3', fileStore = fileStore ) self.mop2 = QMCalculator(software = 'mopac', method = 'pm6', ) self.mop3 = QMCalculator(software = 'mopac', method = 'pm7', fileStore = fileStore ) self.mop4 = QMCalculator(software = 'mopac', method = 'pm8', fileStore = fileStore ) self.gauss1 = QMCalculator(software = 'gaussian', method = 'pm3', ) self.gauss2 = QMCalculator(software = 'gaussian', method = 'pm6', fileStore = fileStore ) self.gauss3 = QMCalculator(software = 'gaussian', method = 'pm7', fileStore = fileStore ) self.molpro1 = QMCalculator(software = 'molpro', method = 'mp2', fileStore = fileStore ) self.qmmol1 = QMCalculator(fileStore=fileStore) self.qmmol1.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'qm', 'bin') self.qmmol2 = QMCalculator(fileStore=fileStore) self.qmmol2.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'hexadiene', 'input.py')
if atom == atomLabel[1]:
atom.label = atomLabel[0]
atLblsP[atomLabel[0]] = True
if all(atLblsR.values()) and all(atLblsP.values()):
gotOne = True
break
def calculate(reaction):
rxnFamily = reaction.family
tsDatabase = rmgDatabase.kinetics.families[rxnFamily].transitionStates
reaction = qmCalc.getKineticData(reaction, tsDatabase)
for files in os.listdir('./'):
if files.startswith('core'):
os.remove(files)
if not gotOne:
print "No reactions found for reaction {2}: {0} = {1}".format(
'+'.join([r.molecule[0].toSMILES() for r in testReaction.reactants]),
'+'.join([p.molecule[0].toSMILES() for p in testReaction.products]), i)
else:
qmCalc = QMCalculator(
software='gaussian',
method='m062x',
fileStore='/gss_gpfs_scratch/slakman.b/QMfiles',
scratchDirectory='/gss_gpfs_scratch/slakman.b/QMscratch',
)
calculate(reaction)
def sorter_key(rxn):
"""
A key to generate the sort order for reactions.
Needs to be consistent across runs, but we want small reactions
first, so that it runs faster.
"""
weight = 0.
for r in rxn.reactants:
weight += r.molecule[0].getMolecularWeight()
return (weight, repr(rxn))
qmCalc = QMCalculator(
software='gaussian',
method='m062x',
fileStore=os.path.expandvars('/gss_gpfs_scratch/harms.n/QMfiles'),
scratchDirectory=os.path.expandvars('/gss_gpfs_scratch/harms.n/QMscratch'),
)
def calculate(reaction):
logging.info("Calculating reaction rate for {!s}".format(reaction))
rxnFamily = reaction.family
logging.info(
"Selecting the appropriate TS distance database for family {!r}".
format(rxnFamily))
tsDatabase = rmgDatabase.kinetics.families[rxnFamily].transitionStates
logging.info("Calculating kinetic data by calling qmCalc.getKineticData")
reaction = qmCalc.getKineticData(reaction, tsDatabase)
logging.info("Removing 'core*' files")
for files in os.listdir(
def setUp(self): """ A function run before each unit test in this class. """ RMGpy_path = os.path.normpath(os.path.join(getPath(),'..')) fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles') if not os.path.exists(fileStore): os.makedirs(fileStore) self.mop1 = QMCalculator(fileStore=fileStore) self.mop1.settings.software = 'mopac' self.mop1.settings.method = 'pm3' self.mop1.settings.onlyCyclics = False self.mop1.settings.maxRadicalNumber = 0 self.mop2 = QMCalculator() self.mop2.settings.software = 'mopac' self.mop2.settings.method = 'pm6' self.mop2.settings.onlyCyclics = False self.mop2.settings.maxRadicalNumber = 0 self.mop3 = QMCalculator(fileStore=fileStore) self.mop3.settings.software = 'mopac' self.mop3.settings.method = 'pm7' self.mop3.settings.onlyCyclics = False self.mop3.settings.maxRadicalNumber = 0 self.mop4 = QMCalculator(fileStore=fileStore) self.mop4.settings.software = 'mopac' self.mop4.settings.method = 'pm8' self.mop4.settings.onlyCyclics = False self.mop4.settings.maxRadicalNumber = 0 self.gauss1 = QMCalculator() self.gauss1.settings.software = 'gaussian' self.gauss1.settings.method = 'pm3' self.gauss1.settings.onlyCyclics = False self.gauss1.settings.maxRadicalNumber = 0 self.gauss2 = QMCalculator(fileStore=fileStore) self.gauss2.settings.software = 'gaussian' self.gauss2.settings.method = 'pm6' self.gauss2.settings.onlyCyclics = False self.gauss2.settings.maxRadicalNumber = 0 self.gauss3 = QMCalculator(fileStore=fileStore) self.gauss3.settings.software = 'gaussian' self.gauss3.settings.method = 'pm7' self.gauss3.settings.onlyCyclics = False self.gauss3.settings.maxRadicalNumber = 0 self.molpro1 = QMCalculator(fileStore=fileStore) self.molpro1.settings.software = 'molpro' self.molpro1.settings.method = 'mp2' self.molpro1.settings.onlyCyclics = False self.molpro1.settings.maxRadicalNumber = 0 self.qmmol1 = QMCalculator(fileStore=fileStore) self.qmmol1.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'qm', 'bin') self.qmmol2 = QMCalculator(fileStore=fileStore) self.qmmol2.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'hexadiene', 'input.py')
for product in reaction.products:
product = product.molecule[0]
product.clearLabeledAtoms()
for atom in product.atoms:
for atomLabel in reaction.labeledAtoms:
if atom == atomLabel[1]:
atom.label = atomLabel[0]
atLblsP[atomLabel[0]] = True
if all(atLblsR.values()) and all(atLblsP.values()):
gotOne = True
rxnFamily = reaction.family.label
assert gotOne
qmCalc = QMCalculator(
software='gaussian',
method='m062x',
fileStore='/scratch/bhoorasingh.p/QMfiles',
scratchDirectory='/scratch/bhoorasingh.p/QMscratch',
)
reaction = calculate(reaction)
if reaction.kinetics:
"""
Return the rate coefficient in the appropriate combination of cm^3,
mol, and s at temperature `T` in K and pressure `P` in Pa.
"""
sarathyKin = chemkinRxn['rmgPyKinetics']
Temp = 1000 # Kelvin
idx = str(i)
row = [idx, rxnFamily]
row.extend([mol.label for mol in reaction.reactants])
row.extend([mol.label for mol in reaction.products])
def setUp(self): """ A function run before each unit test in this class. """ RMGpy_path = os.path.normpath(os.path.join(getPath(),'..')) fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles') if not os.path.exists(fileStore): os.makedirs(fileStore) self.mop1 = QMCalculator(fileStore=fileStore) self.mop1.settings.software = 'mopac' self.mop1.settings.method = 'pm3' self.mop1.settings.onlyCyclics = False self.mop1.settings.maxRadicalNumber = 0 self.mop2 = QMCalculator() self.mop2.settings.software = 'mopac' self.mop2.settings.method = 'pm6' self.mop2.settings.onlyCyclics = False self.mop2.settings.maxRadicalNumber = 0 self.mop3 = QMCalculator(fileStore=fileStore) self.mop3.settings.software = 'mopac' self.mop3.settings.method = 'pm7' self.mop3.settings.onlyCyclics = False self.mop3.settings.maxRadicalNumber = 0 self.mop4 = QMCalculator(fileStore=fileStore) self.mop4.settings.software = 'mopac' self.mop4.settings.method = 'pm8' self.mop4.settings.onlyCyclics = False self.mop4.settings.maxRadicalNumber = 0 self.gauss1 = QMCalculator() self.gauss1.settings.software = 'gaussian' self.gauss1.settings.method = 'pm3' self.gauss1.settings.onlyCyclics = False self.gauss1.settings.maxRadicalNumber = 0 self.gauss2 = QMCalculator(fileStore=fileStore) self.gauss2.settings.software = 'gaussian' self.gauss2.settings.method = 'pm6' self.gauss2.settings.onlyCyclics = False self.gauss2.settings.maxRadicalNumber = 0 self.gauss3 = QMCalculator(fileStore=fileStore) self.gauss3.settings.software = 'gaussian' self.gauss3.settings.method = 'pm7' self.gauss3.settings.onlyCyclics = False self.gauss3.settings.maxRadicalNumber = 0 self.molpro1 = QMCalculator(fileStore=fileStore) self.molpro1.settings.software = 'molpro' self.molpro1.settings.method = 'mp2' self.molpro1.settings.onlyCyclics = False self.molpro1.settings.maxRadicalNumber = 0 self.qmmol1 = QMCalculator(fileStore=fileStore) self.qmmol1.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'qm', 'bin') self.qmmol2 = QMCalculator(fileStore=fileStore) self.qmmol2.RMG_bin_path = os.path.join(RMGpy_path, 'testing', 'hexadiene', 'input.py')