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Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://quantum-accelerators.github.io/quacc/
BSD 3-Clause "New" or "Revised" License
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DFTB+ `RelaxJob` does not update `atoms` object #74

Closed Andrew-S-Rosen closed 2 years ago

Andrew-S-Rosen commented 2 years ago

This is due to an upstream issue with ASE, as noted here: https://gitlab.com/ase/ase/-/issues/1083. A warning has been added to quacc until this is resolved. https://github.com/arosen93/quacc/blob/1bcf1094a8ca306e4f7676ff3685df86e9cdd800/quacc/recipes/dftb/core.py#L135-L137

Andrew-S-Rosen commented 2 years ago

Fixed in 7c53777 by always reading in a new geometry after calling atoms.get_potential_energy() since atoms.get_potential_energy() is not guaranteed to update the atoms positions for all ASE calculators.