atomate.qchem.workflows.tests package

Submodules

atomate.qchem.workflows.tests.test_double_FF_opt module

class atomate.qchem.workflows.tests.test_double_FF_opt.TestDoubleFFOpt(methodName='runTest')

Bases: atomate.utils.testing.AtomateTest

test_double_FF_opt()

atomate.qchem.workflows.tests.test_fragmentation module

class atomate.qchem.workflows.tests.test_fragmentation.TestFragmentation(methodName='runTest')

Bases: atomate.utils.testing.AtomateTest

test_Fragmentation()
test_no_opt_Fragmentation()

atomate.qchem.workflows.tests.test_parse_pass_write module

class atomate.qchem.workflows.tests.test_parse_pass_write.TestParsePassWrite(methodName='runTest')

Bases: atomate.utils.testing.AtomateTest

classmethod setUpClass()

Hook method for setting up class fixture before running tests in the class.

tearDown()

Remove the scratch directory and teardown the test db.

test_parse_pass_rotate_write()
test_parse_pass_write()

atomate.qchem.workflows.tests.test_torsion_potential module

class atomate.qchem.workflows.tests.test_torsion_potential.TestTorsionPotential(methodName='runTest')

Bases: atomate.utils.testing.AtomateTest

test_torsion_potential()

Module contents