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refactor: Hexane energy and force tests#2345

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trisyoungs merged 8 commits intodevelop2from
dissolve2/hexane-energy-and-force-tests
Apr 7, 2026
Merged

refactor: Hexane energy and force tests#2345
trisyoungs merged 8 commits intodevelop2from
dissolve2/hexane-energy-and-force-tests

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@trisyoungs trisyoungs commented Apr 1, 2026

Adds in the hexane-focussed energy and force tests, bar one which tested the torsion forces alone (but which is awkward to implement without master terms which we haven't really addressed yet).

@trisyoungs trisyoungs force-pushed the dissolve2/test-graph-class branch from cb7a19c to 1c90b56 Compare April 1, 2026 15:03
@trisyoungs trisyoungs force-pushed the dissolve2/hexane-energy-and-force-tests branch 2 times, most recently from 289ba8d to 0983dd6 Compare April 1, 2026 15:43
Base automatically changed from dissolve2/test-graph-class to develop2 April 2, 2026 13:52
@trisyoungs trisyoungs force-pushed the dissolve2/hexane-energy-and-force-tests branch from 2cf89d3 to b11f26d Compare April 2, 2026 13:54
@trisyoungs trisyoungs marked this pull request as ready for review April 2, 2026 13:55
Comment thread tests/speciesData.h Outdated
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@RobBuchananCompPhys RobBuchananCompPhys left a comment

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This all looks good to go 👍

@trisyoungs trisyoungs merged commit b92e266 into develop2 Apr 7, 2026
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@trisyoungs trisyoungs deleted the dissolve2/hexane-energy-and-force-tests branch April 7, 2026 14:12
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