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✨ Finishing touches🧪 Generate unit tests (beta)
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PythonFZ
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Feb 9, 2026
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| @dataclasses.dataclass | ||
| class VASPModel(NodeWithCalculator): | ||
| """ | ||
| Docstring for VASPModel | ||
| """ | ||
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| xc: str = "hse06" | ||
| hfscreen: float = 0.4 | ||
| # config: dict = dataclasses.field(default_factory=dict) | ||
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| def get_calculator(self, directory: str | Path, **kwargs) -> Calculator: | ||
| from ase.calculators.vasp import Vasp | ||
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| return Vasp(xc="hse06", hfscreen=0.4) | ||
| raise NotImplementedError() |
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still a draft, please let me know once this is ready. Looking forward to it!
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adding a vasp cal.