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Recent Releases of safep

safep - v0.1.4

What's Changed

  • Increment dependencies to avoid deprecated versions by @EzryStIago in https://github.com/BranniganLab/safep/pull/39
  • Sphinx & Plotting Documentation by @EzryStIago in https://github.com/BranniganLab/safep/pull/41
  • Hotfix italic label by @EzryStIago in https://github.com/BranniganLab/safep/pull/42
  • Add replicas by @EzryStIago in https://github.com/BranniganLab/safep/pull/36
  • Plot Per-lambda-convergence (restore deleted functionality) by @EzryStIago in https://github.com/BranniganLab/safep/pull/47
  • Assert that some data exist by @EzryStIago in https://github.com/BranniganLab/safep/pull/45
  • Decoupling test and hotfix by @EzryStIago in https://github.com/BranniganLab/safep/pull/57
  • Automate restraint free energy calculation from Colvars output files by @jhenin in https://github.com/BranniganLab/safep/pull/56

Full Changelog: https://github.com/BranniganLab/safep/compare/v0.1...v0.1.4

- Jupyter Notebook
Published by EzryStIago about 1 year ago

safep - v0.1.3

What's Changed

  • moved package to root by @EzryStIago in https://github.com/BranniganLab/safep/pull/11
  • Packaging by @EzryStIago in https://github.com/BranniganLab/safep/pull/12
  • PEP8 by @EzryStIago in https://github.com/BranniganLab/safep/pull/13
  • Downsampling graphs by @EzryStIago in https://github.com/BranniganLab/safep/pull/19
  • Per lambda convergence by @EzryStIago in https://github.com/BranniganLab/safep/pull/22
  • Removed a straggler ddGA by @EzryStIago in https://github.com/BranniganLab/safep/pull/27
  • Fix expanded notebook by @EzryStIago in https://github.com/BranniganLab/safep/pull/25
  • Add back decorrelation by @jhenin in https://github.com/BranniganLab/safep/pull/31
  • Now compatible with Matplotlib 3.8.2 by @EzryStIago in https://github.com/BranniganLab/safep/pull/34

New Contributors

  • @jhenin made their first contribution in https://github.com/BranniganLab/safep/pull/31

Full Changelog: https://github.com/BranniganLab/safep/compare/v0.1.0...v0.1

- Jupyter Notebook
Published by EzryStIago over 2 years ago

safep - v0.1.0

What's Changed

  • Lambda subset and additional visualizations by @EzryStIago in https://github.com/BranniganLab/safep/pull/1
  • Decorrelation by @EzryStIago in https://github.com/BranniganLab/safep/pull/2
  • Extend hysteresis plots by @EzryStIago in https://github.com/BranniganLab/safep/pull/3
  • Code wrapped up into a python package by @EzryStIago in https://github.com/BranniganLab/safep/pull/4

Full Changelog: https://github.com/BranniganLab/safep/commits/v0.1.0

- Jupyter Notebook
Published by EzryStIago about 3 years ago