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pepp'r 0.3.0

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@padix-key padix-key released this 06 May 08:22
· 127 commits to main since this release
v0.3.0
ae7b6a8
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Learn about vigilant mode.
  • Exhaustive atom matching options in Evaluator and CLI (#21)
  • Added BondAngleViolations metric (#13)
  • Support for multiprocessing (#18)
  • New --strict and --min-identity options in CLI (#15)
  • Fixed atom matching failing for poor poses (#19)
  • Fixed atom matching for peppr run (#21)
  • More meaningful error message if AtomArray has no associated BondList (#25)
  • No spurious warnings if a Selector encounters an array of NaN metric values (#26)
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