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Perform GCMC before dynamics so energies correspond to correct state#133

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lohedges merged 1 commit intodevelfrom
fix_gcmc
Mar 27, 2026
Merged

Perform GCMC before dynamics so energies correspond to correct state#133
lohedges merged 1 commit intodevelfrom
fix_gcmc

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In the GCMC and trajectory frame synchronisation fixes the GCMC move had been switch to being performed after dynamics. This meant that the energies stored within dynamics.run() don't correspond the system state that is mixed during replica exchange. This PR fixes this, by moving the GCMC sampling stage back to before the dynamics block. The fundamental change that fixed the synchronisation with the trajectory frames is still valid.

@lohedges lohedges added the bug Something isn't working label Mar 27, 2026
@lohedges lohedges merged commit c4c1b1a into devel Mar 27, 2026
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@lohedges lohedges deleted the fix_gcmc branch March 27, 2026 09:56
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