Tests

We build a series of tests to verify the programs we have written are correct.

23 tilt systems

‘tests/tests_1.py’.

This file tests the program by setting up proper distortion for a supercell (2x2x2). The lattice constant of CsSnI3 6.219 angstrom, A 2x2x2 supercell is sufficient to show the structural change.

class tests_1.Tests(methodName='runTest')

‘tests/tests_2.py’

Similar to “tests_1.py”, but with a larger supercell (4x2x2).

class tests_2.Tests(methodName='runTest')

‘tests/utility.py’.

utility.my_get_spacegroup(*args, **kwargs)

This function provides a thin wrapper to ASE’s get_spacegroup function because this function had changed before.

\(\mathrm{BiFeO}_3\)

‘tests/test_BFO.py’.

This file tests the program with the R3c phase of \(\mathrm{BiFeO}_3\).

Set the reverse rotation on the three axes and assume the displacement of the Fe ions.

class test_BFO.Tests(methodName='runTest')