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@SalvadorBrandolin SalvadorBrandolin released this 06 Mar 02:02
· 37 commits to main since this release
v2.0.0
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Learn about vigilant mode.

What's Changed

  • Changes in ugropy API. get_model_groups no longer exist. All model uses the get_groups function (see tutorial)
  • New writer! Now ugropy can write the group dictionaries for Caleb Bell's Thermo library.
  • New feature ".draw()": Now the fragmentation models results return a Fragmentation object that allows the user to represent the fragmentation result graphically (see tutorial)
  • Changes in the algorithm: ugropy checks if the solution can be fitted in the molecule's atoms before throwing the solution for molecules with composed structures.

Full Changelog: v1.0.0...v2.0.0

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