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Fix spurious copy() statement in LAMMPS interface #233

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RandomDefaultUser opened this issue Dec 16, 2021 · 2 comments · Fixed by #435
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Fix spurious copy() statement in LAMMPS interface #233

RandomDefaultUser opened this issue Dec 16, 2021 · 2 comments · Fixed by #435
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@RandomDefaultUser
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As discovered while implementing #226 the current LAMMPS interface makes a copy() statement necessary for issues related to the underlying numpy routines. See #226 (comment), #226 (comment) and #226 (comment). This is not a problem for now, but it might become restrictive once we really push the limits system sizes MALA can treat.

@RandomDefaultUser RandomDefaultUser added bug Something isn't working not critical labels Dec 16, 2021
@RandomDefaultUser
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With this bug fixed numpy/numpy#18294, it would be wise to re-investigate this.

@RandomDefaultUser
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Since we are moving to FP32 data, which means that every LAMMPS call will (by default) include a cast to FP32, the copy is no longer of any concern. It will only rarely be called at any rate. Thus, this issue will be fixed by #435 .

@RandomDefaultUser RandomDefaultUser linked a pull request Apr 1, 2023 that will close this issue
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