Published March 21, 2024 | Version 4.0.3
Software Open

choderalab/pymbar: 4.0.3 Support for Python 3.12 and Jax 0.3.25+

Creators

  • 1. University of Colorado Boulder
  • 2. @MolSSI at Virginia Tech
  • 3. Memorial Sloan Kettering Cancer Center
  • 4. New York University
  • 5. @rahko-ai
  • 6. @choderalab & @OpenFreeEnergy
  • 7. Open Molecular Software Foundation
  • 8. Relay Therapeutics
  • 9. D.E. Shaw Research
  • 10. @NVIDIA @rapidsai
  • 11. Boise State University
  • 12. Datryllic LLC

Description

Updates the builds to work against Python 3.8 through and including Python 3.12. Also fixes some upstream JAX and CI dependency issues.

What's Changed

  • Fixed example bug and updated output. by @mrshirts in https://github.com/choderalab/pymbar/pull/513
  • Update to Python 3.12 by @Lnaden in https://github.com/choderalab/pymbar/pull/526

Full Changelog: https://github.com/choderalab/pymbar/compare/4.0.2...4.0.3

Files

choderalab/pymbar-4.0.3.zip

Files (17.4 MB)

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md5:3dd05d32818ea262c297d51bf3f05ae5
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Additional details

Related works

Is supplement to
Software: https://github.com/choderalab/pymbar/tree/4.0.3 (URL)