8000 introduce `GenericASECalculator` and `ApplyCalculator` by PythonFZ · Pull Request #403 · zincware/IPSuite · GitHub
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introduce GenericASECalculator and ApplyCalculator #403

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introduce GenericASECalculator and ApplyCalculator #403

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@PythonFZ PythonFZ commented May 9, 2025 •
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This new way of defining calculators allows for a setup like

import ipsuite as ips

project = ips.Project()

cp2k = ips.GenericASECalculator(
    module="ase.calculators.cp2k",
    class_name="CP2K",
    file_paths=[
        "GTH_
8000
BASIS_SETS",
        "GTH_POTENTIALS",
    ],
    parameter_paths="cp2k.yaml",
)

with project:
    data = None
    ips.ApplyCalculator(
        data=data,
        model=cp2k,
    )

project.build()
  • tests
  • requires new zntrack release
  • documentation
  • deprecate old code
  • laufband

This does not work with e.g. a calculator like Plumed that uses zntrack.deps to depend on another calculator. But due to the fact that zntrack.deps accepts on and off graph nodes, this won't be an issue.

@PythonFZ PythonFZ linked an issue May 9, 2025 that may be closed by this pull request
Refactor calculator design #402
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Refactor calculator design
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