ASE integration

[blokhin]

Dear colleagues, thanks for the nice tool! Are there any plans to integrate with the atomic simulation environment Python framework which is very widely used? The integration seems to be relatively straightforward.

[rangsimanketkaew]

Thanks for the suggestion. We will have a look at it.

[blokhin]

This is the typical ASE usage:

from ase.spacegroup import crystal

crystal_obj = crystal(
    ('Sr', 'Ti', 'O', 'O'),
    basis=[(0, 0.5, 0.25), (0, 0, 0), (0, 0, 0.25), (0.255, 0.755, 0)],
    spacegroup=140, cellpar=[5.511, 5.511, 7.796, 90, 90, 90],
    primitive_cell=True
)

# then apply some external algo for octahedral distortion extraction:
<...>
        self.assertEqual(
            crystal_obj.apps['perovskite_tilting']['data'],
            1.15
        )