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Fix issue #6 and switch to pixi + rattler build system #7

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Fix issue #6 and switch to pixi + rattler build system #7

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@lohedges lohedges commented Feb 4, 2026

This PR closes #6 by fixing issues related to the definition of physical atoms and the removal of improper torsion terms. A unit test is added for a problem perturbation from the TYK2 test set, which previously gave invalid modifications.

The PR also switches the build system to pixi and rattler-build.

@lohedges lohedges added bug Something isn't working enhancement New feature or request labels Feb 4, 2026
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Add modification scoring and adjust stiffening of ring bridges.
495a726 
* Angles through transmuting physical neighbours are skipped when
  a better scoring neighbour exists.
* The planar triple junction handler not picks the worst-scoring
  physical atom rather than the first.
* Angles involving ring bridge atoms now are now stiffened with
  a reduced k_kard_ring=75 to avoid strain on the ring geometry.
@lohedges lohedges deployed to ghostly-build February 12, 2026 16:08 — with GitHub Actions Active
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Physical atom definition and treatment of planar triple junctions

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