atomate.qchem.firetasks.tests package¶
Submodules¶
atomate.qchem.firetasks.tests.test_fragmenter module¶
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class
atomate.qchem.firetasks.tests.test_fragmenter.TestFragmentMolecule(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.
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classmethod
setUpClass()¶ Hook method for setting up class fixture before running tests in the class.
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tearDown()¶ Remove the scratch directory and teardown the test db.
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test_EC_neg()¶
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test_babel_PC_depth_0_vs_depth_10()¶
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test_babel_PC_frag1()¶
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test_babel_PC_with_RO_depth_0_vs_depth_10()¶
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test_babel_TFSI()¶
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test_build_new_FWs()¶
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test_build_unique_relevant_molecules()¶
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test_build_unique_relevant_molecules_with_triplets()¶
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test_edges_given_PC()¶
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test_edges_given_PC_frag1()¶
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test_edges_given_TFSI()¶
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test_in_database_and_EC_neg_frag()¶
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test_in_database_through_build_new_FWs()¶
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test_in_database_with_actual_database()¶
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test_neg_TFSI()¶
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test_neg_TFSI_with_additional_charges()¶
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atomate.qchem.firetasks.tests.test_geo_transformations module¶
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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.
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classmethod
setUpClass()¶ Hook method for setting up class fixture before running tests in the class.
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tearDown()¶ Remove the scratch directory and teardown the test db.
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test_rotate_torsion()¶
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atomate.qchem.firetasks.tests.test_run_calc module¶
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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.
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tearDown()¶ Remove the scratch directory and teardown the test db.
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test_RunQChemFake()¶
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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.
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tearDown()¶ Remove the scratch directory and teardown the test db.
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test_RunQChemCustodian_FF_basic_defaults()¶
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test_RunQChemCustodian_FF_basic_not_defaults()¶
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test_RunQChemCustodian_FF_using_fw_spec_defaults()¶
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test_RunQChemCustodian_FF_using_fw_spec_not_defaults()¶
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test_RunQChemCustodian_basic_defaults()¶
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test_RunQChemCustodian_basic_not_defaults()¶
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test_RunQChemCustodian_using_fw_spec_defaults()¶
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test_RunQChemCustodian_using_fw_spec_not_defaults()¶
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test_RunQChemDirect_basic()¶
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test_RunQChemDirect_with_fw_spec()¶
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atomate.qchem.firetasks.tests.test_write_inputs module¶
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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.
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classmethod
setUpClass()¶ Hook method for setting up class fixture before running tests in the class.
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tearDown()¶ Remove the scratch directory and teardown the test db.
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test_write_custom_input()¶
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test_write_input()¶
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test_write_input_from_io_set()¶
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test_write_input_from_io_set_diff_mol()¶
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test_write_input_from_io_set_diff_mol_pcm()¶
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test_write_input_from_io_set_write_dir()¶
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