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Be careful on the inputs of the graph_builder task. #313

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superstar54 opened this issue Sep 16, 2024 · 0 comments
Open

Be careful on the inputs of the graph_builder task. #313

superstar54 opened this issue Sep 16, 2024 · 0 comments

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@superstar54
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In principle, a graph_builder task can accept non orm.Data as input. For example, when users use PythonJob, we allow them to pass raw Python data as input, so that they do not need to know orm.Data. However, when the graph_builder task use the output of another task as its input, the input value could be a orm.Data, therefore, the graph_builder task handles both cases.

@task.graph_builder()
def relax_workgraph(
    atoms: Atoms = None,
    command: str = "pw.x",
):

In the above example, the input atoms could be an ase.Atoms or aiida_workgraph.orm.atoms.AtomsData.

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