ASE integration

Turn an ASE Atoms into labels. The engine repository does not install Python. The full howto is pydseams ASE.

pip install 'pydseams[ase]'

import ase.io
import pydseams as ds

atoms = ase.io.read("input/traj/exampleTraj.lammpstrj", format="lammps-dump-text")
frame = ds.from_ase(atoms)
print(frame.chill_plus())
labelled = frame.to_ase()

from_ase needs an orthorhombic cell. The analysed species is oxygen by default (select="O"). bonded is auto, hbond, or cutoff. to_ase writes arrays['ice_type'] after CHILL, and hc / ddc after cages(). Optional extra pydseams[solvis] builds a solvis System (frame.to_solvis()).