This repository contains simulation data that can be loaded via ZnTrack. In addition to ZnTrack an IPSuite installation and DVC-S3 support are also required.
pip install ipsuite zntrack dvc[s3]The following example provides a list of ase.Atoms that were generated during geometry optimization of water using CP2K. For more information have a look at the branch: https://github.com/IPSProjects/SDR/tree/water
import zntrack
import ase
node = zntrack.from_rev("H2O-x10", remote="https://github.com/IPSProjects/SDR", rev="water")
node.atoms: list[ase.Atoms]