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[Bug]: FAENet uses a different periodic boundary condition implementation #309

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laserkelvin opened this issue Oct 21, 2024 · 0 comments
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Expected behavior

Models are expected to re-use the same pipeline for computing periodic boundary conditions/images - i.e. matsciml.datasets.transforms.PeriodicBoundaryConditions and subroutines.

Actual behavior

Per this line of code in FAENet.read_batch, it actually calls the non-pymatgen version of the PBC calculation.

Steps to reproduce the problem

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@laserkelvin laserkelvin added the bug Something isn't working label Oct 21, 2024
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