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0.2.1

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@SimonBoothroyd SimonBoothroyd released this 12 Sep 09:14
· 104 commits to master since this release
v0.2.1
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Learn about vigilant mode.

A patch release offering minor bug fixes and quality of life improvements.

Bugfixes

  • PR #259: Adds is_file_and_not_empty and addresses OpenMM failure modes.
  • PR #275: Workaround for N substance molecules > user specified maximum.

New Features

  • PR #267: Adds workflow protocol to Boltzmann average free energies.
  • PR #269: Expose exclude exact amount from max molecule cap.

See our installation instructions to get started with the new release!

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

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