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Version 0.4.1 (April 2018)
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@mhangaard mhangaard released this 26 Apr 22:51
· 410 commits to master since this release
v0.4.1
03f1f6f
  • AtoML renamed to CatLearn and moved to Github.
  • Adsorbate fingerprinting again parallelizable.
  • Adsorbate fingerprinting use atoms.tags to get layers if present.
  • Adsorbate fingerprinting relies on connectivity matrix before neighborlist.
  • New bond-electronegativity centered fingerprints for adsorbates.
  • Fixed a bug that caused the negative log marginal likelihood to be attached to the gp class.
  • Small speed improvement for initialize and updates to GaussianProcess.
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