"atoms = ase.build.make_supercell(atoms, super_matrix)\n", "#atoms.pbc = False # make it as cluster" ] }, { "cell_type":"code", "execution_count":null, "id":"25547a5c", "metadata": {}, "outputs": [], "source": [ ...
There are three supercell tests that take almost a whole minute of CI time each. An acceptable amount of time for testing such a feature is less than one second, combined. === slowest 20 durations ===50.98s call build_/test_supercells.py::test_find_optimal_cell_shape_sc2fcc49.25s call...