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hippynn-0.0.3

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@lubbersnick lubbersnick released this 29 Jan 22:04
· 55 commits to development since this release

Updating to version 0.0.3 . Please note that the minimum python version has been updated to 3.9

What's Changed

  • mliap interface works with hipnn-coulomb architecture by @sakibmatin in #38
  • Interface fix by @bnebgen-LANL in #44
  • add example of how to use pair finding in isolation by @lubbersnick in #40
  • Allow variable stepping APIs for different optimizers by @lubbersnick in #39
  • convert fitting of e0 to take place in float64 by @lubbersnick in #46
  • add example for finding close contacts by @lubbersnick in #47
  • Lammps null fix by @bnebgen-LANL in #48
  • Nodes, docs, and an example for excited states by @tautomer in #42
  • Allow ASE dbs with not all same entries. by @mgt16-LANL in #49
  • Add fuzzy histogram, pair-finder memory, and KD Tree pair-finder nodes; fix bugs by @EShinkle1 in #50
  • Added feature for saving checkpoint every certain epochs by @peterli3819 in #51
  • Fix vecmag class from earlier modification by @bnebgen-LANL in #52
  • Add MultiGradient node and implement minor improvements and bug fixes for KDTree and Memory nodes by @EShinkle1 in #53
  • For updating to python 3.9 by @lubbersnick in #56

Full Changelog: hippynn-0.0.2a2...hippynn-0.0.3