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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.
The text was updated successfully, but these errors were encountered:
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 .
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.
The text was updated successfully, but these errors were encountered: