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openpathsampling-cli 0.3.0
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@dwhswenson dwhswenson released this 12 Jun 02:07
· 6 commits to stable since this release
v0.3.0
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Learn about vigilant mode.

This is a long overdue release for the OPS CLI. This brings in some major user-friendly experiences (the compile command, as well as one that isn't official, but you wizard-types out there should be able to figure it out).

This also includes important updates for modern versions of OpenMM and OpenPathSampling.

API Break: The plugin infrastructure for the OPS CLI has changed. See #48 for details.

Enhancements

  • Fill in information for compile docs (#67)
  • Automatic build of docs for compile command (#64)
  • Wizard pauses (#62)
  • Wizard improvements: more help; improvements loading from OPS files (#58)
  • Preserve plugin load order with OrderedSet (#60)
  • Wizard: !quit command should give option to save (#63)
  • Wizard rewrite (#54)
  • compile command: Simulation setup with YAML or JSON (#43)
  • Simulation Setup Wizard (#41)
  • New plugin infrastructure (#48 #API break)

Bugs fixed

  • Fix error in output for contents (#73)
  • Wizard: Fix uncaught exception if user input is empty (#65)

Miscellaneous improvements

  • Silence annoying pymbar warnings (#77)
  • SPEC0/NEP29: Add Python 3.12, drop Python 3.9 (#78 #ci)
  • Add help to compile; make it visible in CLI help (#76)
  • Update badge; copyright in LICENSE (#75)
  • Fix CI problems (#74 #ci)
  • update copyright to 2022 (#70)
  • Stop excluding tests from coverage (#69)
  • pylint/flake8: paths_cli.wizard (#66)
  • pylint/flake8: paths_cli.compiling (#59)
  • Remove plugins/ directory (#61)
  • Fix CodeCov action (#56 #ci)
  • Drop Python 3.6 support (#55)
  • switch codecov bash uploader for their github action (#53 #ci)
  • Remove nc from descriptions of OPS files (#51)
  • Updates for OpenMM 7.6 (#50 #upstream changed)
  • fix typo in error message (#49)
  • Fix tests for moved CVs in OPS 1.5 (#46 #upstream changed)
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