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Fix pertfile intrascale#146

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lohedges merged 4 commits intodevelfrom
fix_pertfile_intrascale
Apr 24, 2026
Merged

Fix pertfile intrascale#146
lohedges merged 4 commits intodevelfrom
fix_pertfile_intrascale

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This PR reconstructs the end-state connectivity and intrascale properties when the user input is the lambda=0 end-state and pertfile, which doesn't express changes in connectivity. This is tested on a ring-breaking perturbation.

The PR also fixes an issue in computing the number of GCMC waters post-equilibration, which could be performed after the OpenMM context used for equilibration is dead, e.g. if constraints change.

@lohedges lohedges added bug Something isn't working cresset Related to work with Cresset labels Apr 24, 2026
@lohedges lohedges merged commit dfa5cc4 into devel Apr 24, 2026
@lohedges lohedges deleted the fix_pertfile_intrascale branch April 24, 2026 09:01
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