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This repository has been archived by the owner on Jan 29, 2024. It is now read-only.

Releases: cmelab/planckton

v0.6.0

21 Sep 21:14
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API Change

Changes to allow for temperature ramps

  • Allow temp, tau, and n_steps to be lists of values to be executed in order
  • Change shrink_kT_reduced to shrink_kT
  • Add shrink_tau parameter
  • Remove defaults for temp, tau, and n_steps

v0.5.0

03 Sep 16:42
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BUGFIX

  • Using default r_cut value in create_hoomd_simulation was causing potentials to be purely
    repulsive. See mosdef-hub/mbuild#947
    This update allows r_cut to be set and sets a better default when using
    autoscale=True

v0.3.0

20 Apr 23:33
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  • support use of the gaff forcefield via antefoyer
  • support initialization from SMILES

0.2.0

15 Mar 17:18
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  • add restart capability
  • gsd files track image