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Fix issue #166#167

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chryswoods merged 22 commits intodevelOpenBioSim/sire:develfrom fix_166OpenBioSim/sire:fix_166Copy head branch name to clipboardFeb 22, 2024

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Commits on Feb 22, 2024

• Use SYBL atom type to infer the element. [closes #166] [ci skip]

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• Update CHANGELOG. [ci skip]

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• Can now detect when the AmberPrm file changes the atom order because of

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• Added a progress bar and unit test for the amber topology renumbering code.

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• Improve flexibility of boresch function

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• Clear up import and type errors in _restraints.py

  

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• Fix bug in boresch return value

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• Add tests for boresch plus minor tweaks to boresch

  

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• Add Boresch analytical correction and test

  

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• Improve formatting of examples in boresch and get_standard_state_correction doc strings

  

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• Fix typo in name of sphinx-issues in development guide

  

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• Add missing space in boresch example

  

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• Allow boresch arguments to be passed using a map

  

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• Tiny tweak to how default temperature is specified

  

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• Add Boresch restraints to the tutorial

  

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• Update changelog

  

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• Autoformatting changes [ci skip]

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• Can now detect when the AmberPrm file changes the atom order because of

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• Added in the SDF scoring fix, and also added the update to Cursor so that it

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• Added map support for the perturbable molecules written by Gro87

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• Update CHANGELOG. [ci skip]

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• Merge branch 'devel' into fix_166

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