atomate.qchem.firetasks.tests package¶
Submodules¶
atomate.qchem.firetasks.tests.test_critic2 module¶
-
class
atomate.qchem.firetasks.tests.test_critic2.TestProcessCritic2(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
tearDown()¶ Remove the scratch directory and teardown the test db.
-
test_ProcessCritic2()¶
-
-
class
atomate.qchem.firetasks.tests.test_critic2.TestRunCritic2(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
tearDown()¶ Remove the scratch directory and teardown the test db.
-
test_RunCritic2()¶
-
atomate.qchem.firetasks.tests.test_fragmenter module¶
atomate.qchem.firetasks.tests.test_geo_transformations module¶
-
class
atomate.qchem.firetasks.tests.test_geo_transformations.TestGeoTransformations(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
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_rotate_torsion()¶
-
-
class
atomate.qchem.firetasks.tests.test_geo_transformations.TestPerturbGeometry(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
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_perturb()¶
-
atomate.qchem.firetasks.tests.test_run_calc module¶
-
class
atomate.qchem.firetasks.tests.test_run_calc.TestFakeRunQChem(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
tearDown()¶ Remove the scratch directory and teardown the test db.
-
test_RunQChemFake()¶
-
-
class
atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
tearDown()¶ Remove the scratch directory and teardown the test db.
-
test_RunQChemCustodian_FF_basic_defaults()¶
-
test_RunQChemCustodian_FF_basic_not_defaults()¶
-
test_RunQChemCustodian_FF_using_fw_spec_defaults()¶
-
test_RunQChemCustodian_FF_using_fw_spec_not_defaults()¶
-
test_RunQChemCustodian_basic_defaults()¶
-
test_RunQChemCustodian_basic_not_defaults()¶
-
test_RunQChemCustodian_using_fw_spec_defaults()¶
-
test_RunQChemCustodian_using_fw_spec_not_defaults()¶
-
test_RunQChemDirect()¶
-
atomate.qchem.firetasks.tests.test_write_inputs module¶
-
class
atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem(methodName='runTest')¶ Bases:
atomate.utils.testing.AtomateTest-
setUp(lpad=False)¶ Create scratch directory(removes the old one if there is one) and change to it. Also initialize launchpad.
-
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_write_custom_input()¶
-
test_write_input()¶
-
test_write_input_from_io_custom_smd()¶
-
test_write_input_from_io_set()¶
-
test_write_input_from_io_set_diff_mol()¶
-
test_write_input_from_io_set_diff_mol_pcm()¶
-
test_write_input_from_io_set_write_dir()¶
-