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mphowardlab / relentless

Computational materials design, with less code.
https://relentless.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Refactor Potentials to not have a default #185

Closed mphoward closed 1 year ago

mphoward commented 1 year ago

Rather than having the multiline setup, it would be better to make users explicitly create their potential tabulators:

pot = relentless.simulate.Potentials()
pot.pair = relentless.simulate.PairPotentialTabulator(0, 3, 1000, 0.5, potentials=lj)

rather than

pot = relentless.simulate.Potentials(lj)
pot.pair.start = 0
pot.pair.stop = 3
pot.pair.num = 1000
pot.pair.neighbor_buffer = 0.5