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JAXMD repeat not working #296

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Tetracarbonylnickel opened this issue May 10, 2024 · 2 comments
Open

JAXMD repeat not working #296

Tetracarbonylnickel opened this issue May 10, 2024 · 2 comments
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bug Something isn't working upstream related to upstream dependencies

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@Tetracarbonylnickel
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Is repeating the cell but just as mirrors of the input cell. So with repeat = (2, 1, 1) "repeated" part of the cell just mirroring the init cell during the simulation.

@Tetracarbonylnickel Tetracarbonylnickel added the bug Something isn't working label May 10, 2024
@PythonFZ
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I'll like this here, because the bug should be fixed there and the module should just be imported here
https://github.com/apax-hub/apax/blob/main/apax/nodes/md.py

@PythonFZ PythonFZ added the upstream related to upstream dependencies label May 13, 2024
@M-R-Schaefer
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atoms = self.data[self.data_id]
        if self.repeat is not None:
            atoms = atoms.repeat(self.repeat)

it's using ASE repeat, if this doesn't work, it's an ASE bug.

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Labels
bug Something isn't working upstream related to upstream dependencies
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