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expose etol for geometry optimisation #409

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alinelena opened this issue Feb 7, 2025 · 1 comment
Open

expose etol for geometry optimisation #409

alinelena opened this issue Feb 7, 2025 · 1 comment
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enhancement New/improved feature or request

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@alinelena
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at the moment we exposed only fmax... we shall expose also etol, see Ben's use case.
@ElliottKasoar
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Is there anything to expose? I didn't see anything from a quick look, and there seems to be an open issue for it: https://gitlab.com/ase/ase/-/issues/1528

@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Feb 12, 2025
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@alinelena @ElliottKasoar