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Pre-release 1.3.3 - Dot product kernel, per-data relative noise, wandb

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@YuuuXie YuuuXie released this 19 Dec 21:00
· 201 commits to master since this release
960757e

What's Changed

  • Fixed variables in flare/dft_interface/cp2k_util.py to be consistent by @niklundgren in #316
  • Compilers and libraries from conda instead of module load by @YuuuXie in #318
  • change calculate_efs and calculate_energy to instance variables by @aaronchen0316 in #319
  • Cjo - documentation by @cjowen1 in #317
  • add checks for ase calculators with no stress tensor property impleme… by @juliayang in #324
  • Single atom energy dict for issue #326 by @YuuuXie in #327
  • 1.3.1 Bug fixings - stress, pair_style cutsq, offline preprocess, sanity check by @YuuuXie in #328
  • 1.3.2 Non normalized dot product kernel by @YuuuXie in #322
  • 1.3.3 Relative noise for each training data point by @YuuuXie in #323
  • Development by @YuuuXie in #303
  • Add broadcast of kernel string length by @anjohan in #334
    • add MPI for lammps in the unit test

New Contributors

Full Changelog: 1.3.0...1.3.3