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Commits on Aug 15, 2026

• Added support for CRESTl-clustering

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Commits on Aug 11, 2026

• several improvements to the CREST interface

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• Added Gsolv capabilities. API is very drafty

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• Fixed bug with writing multipdbs

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Commits on May 13, 2026

• Turbomole improvements

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Commits on Jan 4, 2026

• A few hopefully useful small functions

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Commits on Dec 24, 2025

• Package name fix

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Commits on Dec 22, 2025

• Made the 'protcap' package into the more general 'prot'

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Commits on Dec 20, 2025

• Fixed little issues with fixed atoms in xtb

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• Improved comments on protcap.

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• Re-wrote the MakeWater function which was buggy.

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Commits on Dec 16, 2025

• The xtb handle now creates a pdb file for the calculation instead of an

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• Untested changes

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Commits on Dec 10, 2025

• API BREAK: MakeWater now returns a Molecule and not just coordinates

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• Added a new 'Distance' function

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Commits on Nov 18, 2025

• Small documentation improvement

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• Added symmetry support for Turbomole thermal corrections to the Gibbs free energy

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Commits on Nov 17, 2025

• Added support for COSMO-RS calculations with Orca

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• Implemented free energy calculations with Turbomole

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Commits on Nov 16, 2025

• Minor additions

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Commits on Oct 12, 2025

• Moves to using maps for all the atom switches in ff

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Commits on Aug 31, 2025

• Moved everything to goChem units and to sigma/epsilon

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• Moved top to ff. Note that top/ff hasn't been released

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• Moved to zero-based indexes.

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Commits on Aug 29, 2025

• Improvements in trop

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• Added Angstrong-nm conversion

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Commits on Aug 27, 2025

• Added function to switch the order of atoms

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Commits on Aug 22, 2025

• Skip a irrelevant check in the Matrix.SomeVecs method

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Commits on Jul 27, 2025

• Added support for fused rings

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Commits on Jul 24, 2025

• Added support for metadynamics in xtb

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• Fixed issues with catching 'comments' in xyz trajs

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Commits on Jul 21, 2025

• API BREAK: A small detail in CG-izing function

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Commits on Jul 19, 2025

• Removed clash package

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• API BREAK: InWhichRing function changes output.

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• Bugfixes to Gromacs top reading/writing

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