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Fix setting of perturbable system positions for GCMC#121

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lohedges merged 3 commits intodevelfrom
fix_perturbable_system_gcmc
Feb 5, 2026
Merged

Fix setting of perturbable system positions for GCMC#121
lohedges merged 3 commits intodevelfrom
fix_perturbable_system_gcmc

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@lohedges lohedges commented Feb 5, 2026

This PR fixes the setting of positions in the OpenMM context using the perturbable system when performing GCMC. Previously, we had forgotten to account for the extra ghost waters added during the GCMC setup stage. Now we append these extra positions to the array before setting them in the context.

@lohedges lohedges added bug Something isn't working cresset Related to work with Cresset labels Feb 5, 2026
@lohedges lohedges merged commit a0a0bec into devel Feb 5, 2026
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@lohedges lohedges deleted the fix_perturbable_system_gcmc branch February 5, 2026 14:25
lohedges added a commit that referenced this pull request Feb 5, 2026
lohedges added a commit that referenced this pull request Feb 5, 2026
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