matlantis_features.utils.atoms_util.convert_atoms_to_upper(atoms: Atoms) → Atoms#

Rotate atoms
ase NPT module requires atoms to have following upper-triangular form for cell:
[[X X X]
[0 X X]
[0 0 X]]
this method rotates atoms to make its cell upper triangular.

Parameters

atoms (Atoms) – input atoms.

Returns

output, rotated atoms.

Return type

rotated_atoms (Atoms)