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Suggested by @ceriottm, in cases where users want to optimize the cutoff, it would be nice to have a built-in "filter", so the user can do the NL calculation with a large cutoff for only once, and then reuse the result during the optimization. Along with this update, new tests shall be designed and added.
Suggested by @ceriottm, in cases where users want to optimize the
cutoff
, it would be nice to have a built-in "filter", so the user can do the NL calculation with a largecutoff
for only once, and then reuse the result during the optimization. Along with this update, new tests shall be designed and added.For reference:
torch-pme/examples/10-tuning.py
Lines 205 to 210 in 6daacf3
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