test_database_rmsd

Full name: ase2sprkkr.asr.test.test_database_rmsd

Description

Functions

rattle_atoms(atoms[, scale, seed])

test_database_rmsd_duplicates(duplicates_test_db)

Test that the duplicates (with rmsd=0)are correctly identified.

test_database_rmsd_duplicates_comparison_keys(...)

Test that the duplicates (with rmsd=0)are correctly identified.

test_database_rmsd_move_one_atom(...)

Test that rmsd=0 when comparing rotated structures.

test_database_rmsd_none_handling(asr_tmpdir)

Test that handling of "None" from get_rmsd is correct.

test_database_rmsd_not_equal(atoms1, atoms2)

Test some explicit cases that have previously posed a problem.

test_database_rmsd_rattled(test_material)

Test that rattled structures have a finite rmsd.

test_database_rmsd_rotation(test_material, ...)

Test that rmsd=0 when comparing rotated structures.