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Fix GCMC trajectory synchronisation#127

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lohedges merged 5 commits intodevelfrom
fix_gcmc_sync
Mar 11, 2026
Merged

Fix GCMC trajectory synchronisation#127
lohedges merged 5 commits intodevelfrom
fix_gcmc_sync

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This PR fixes the synchronisation of the GCMC ghost water residue indices that are written to file and the trajectory frames that are saved. Previously, these were offset, i.e. either dynamics or GCMC moves would have been performed between each were saved. Note that the number of waters within the GCMC region for each lambda is reported once at each checkpoint. This is intended for information only and one shouldn't attempt to cross-reference these logs with the trajectory frames, since the logging doesn't happen at the same time a frame is stored.

@lohedges lohedges added the bug Something isn't working label Mar 11, 2026
@lohedges lohedges merged commit 05f5306 into devel Mar 11, 2026
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@lohedges lohedges deleted the fix_gcmc_sync branch March 11, 2026 14:39
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