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zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
18 stars 10 forks source link

JAXMD repeat not working #296

Open Tetracarbonylnickel opened 6 months ago

Tetracarbonylnickel commented 6 months ago

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.

PythonFZ commented 5 months ago

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

M-R-Schaefer commented 5 months ago 
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.