Feature exclude opposite ghosts #204
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…re_exclude_opposite_ghosts
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Thanks. I've been using this feature branch locally for about a week without issue. Is it also possible to add the fix for the LJ sigma problem here, i.e. check that sigma is <= 1e-9 as your zero check? (Since zeros will have been set to 1e-9 to prevent them being optimised out by OpenMM.) Other than that, if @jmichel80 is happy with the fix then I'm okay to merge. |
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happy for this to go ahead ! |
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Excellent - I will add in the 1e-9 check and will then merge. |
…hangelog and defined QT_NO_SIGNALS_SLOTS_KEYWORDS at the gccxml level when generating headers. [ci skip]
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I think the "exclude_opposite_ghosts" fix has seemed to work? Here's the PR to merge this into devel for the 2024.2.0 release.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@lohedges