Add support for energy evaluation to update.MuVT()

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#416 · Created  · Last updated

Merged pull request

Merged in muvt_energy (pull request #416)

80847c9·Author: ·Closed by: ·2017-12-08

Description

enables, among other things, Gibbs Ensemble with patches. Should be merged after patch_union.

  • add PatchEnergyJITUnion, compiles

  • added jit.patch.user_union()

    it runs .. slowly ..

  • optimize energy calculation

    only take into account neighbors within r_cut

  • be on the safe side with r_cut initialization

  • fix cutoff

  • add patch support to update.muvt()

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