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zincware / ZnTrack

Create, visualize, run & benchmark DVC pipelines in Python & Jupyter notebooks.
https://zntrack.readthedocs.io
Apache License 2.0
44 stars 4 forks source link

`zntrack.apply` can not pickle local object #799

Closed PythonFZ closed 1 month ago

PythonFZ commented 1 month ago

There is a bug with using the Node after zntrack.apply as dependecy, e.g.:

    mapped_md = zn.apply(ips.calculators.ASEMD, method='map')(
        data=md_selection.atoms,
        model=model1,
        thermostat=thermostat,
        checks=[],
        modifiers=[],
        steps=10,
        sampling_rate=1,
        pop_last=True,
        use_momenta=False,
        constraints=[],
        name="mapped_MD"
    )

    flat_md = ips.base.Flatten(mapped_md.atoms)