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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
@lohedges lohedges deployed to ghostly-build February 6, 2026 14:12 — with GitHub Actions Active
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Physical atom definition and treatment of planar triple junctions

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