pymatgen.analysis.diffusion.neb.tests.test_full_path_mapper module

class ChargeBarrierGraphTest(methodName='runTest')

Bases: TestCase

Create an instance of the class that will use the named test method when executed. Raises a ValueError if the instance does not have a method with the specified name.

setUp()

Hook method for setting up the test fixture before exercising it.

test_get_summary_dict()

test_integration()

Sanity check: for a long enough diagonally hop, if we turn the radius of the tube way up, it should cover the entire unit cell

test_populate_edges_with_chg_density_info()

Test that all of the sites with similar lengths have similar charge densities, this will not always be true, but it valid in this Mn6O5F7

class MigrationGraphComplexTest(methodName='runTest')

Bases: TestCase

Create an instance of the class that will use the named test method when executed. Raises a ValueError if the instance does not have a method with the specified name.

setUp()

Hook method for setting up the test fixture before exercising it.

test_add_data_to_similar_edges()

test_assign_cost_to_graph()

test_get_key_in_path()

test_get_path()

test_group_and_label_hops()

Check that the set of end points in a group of similarly labeled hops are all the same.

test_not_matching_first()

test_order_path()

test_periodic_dijkstra()

test_unique_hops_dict()

Check that the unique hops are inequivalent

class MigrationGraphFromEntriesTest(methodName='runTest')

Bases: TestCase

Create an instance of the class that will use the named test method when executed. Raises a ValueError if the instance does not have a method with the specified name.

setUp()

Hook method for setting up the test fixture before exercising it.

test_m_graph_construction()

test_m_graph_from_entries_failed()

class MigrationGraphSimpleTest(methodName='runTest')

Bases: TestCase

Create an instance of the class that will use the named test method when executed. Raises a ValueError if the instance does not have a method with the specified name.

setUp()

Hook method for setting up the test fixture before exercising it.

test_get_pos_and_migration_hop()

Make sure that we can populate the graph with MigrationHop Objects

test_get_summary_dict()