atomate.qchem.firetasks.tests package

Submodules

atomate.qchem.firetasks.tests.test_fragmenter module

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.

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_EC_neg()
test_babel_PC_depth_0_vs_depth_10()
test_babel_PC_frag1()
test_babel_PC_with_RO_depth_0_vs_depth_10()
test_babel_TFSI()
test_build_new_FWs()
test_build_unique_relevant_molecules()
test_build_unique_relevant_molecules_with_triplets()
test_edges_given_PC()
test_edges_given_PC_frag1()
test_edges_given_TFSI()
test_in_database_and_EC_neg_frag()
test_in_database_through_build_new_FWs()
test_in_database_with_actual_database()
test_neg_TFSI()
test_neg_TFSI_with_additional_charges()

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()

atomate.qchem.firetasks.tests.test_run_calc module

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_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()

Module contents