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Fix issue #38 - #39

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lohedges merged 2 commits into
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fix_38
Aug 5, 2026
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Fix issue #38#39
lohedges merged 2 commits into
develfrom
fix_38

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@lohedges lohedges commented Aug 5, 2026

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This PR closes #38 by avoiding a duplicate array upload in delete_waters and num_waters, which fails on OpenCL. In addition, delete_waters is made a no-op when there is no GCMC selection, i.e. bulk sampling only. The energy tests have been hardened on the basis of this, i.e. deleting waters from the GCMC sphere before running to ensure that insertions occur within the test region.

@lohedges lohedges added the bug Something isn't working label Aug 5, 2026
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lohedges merged commit 7d2b0a4 into devel Aug 5, 2026
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lohedges deleted the fix_38 branch August 5, 2026 10:56
@lohedges lohedges mentioned this pull request Aug 5, 2026
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GCMC region methods fail on OpenCL and without a region

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