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feat(mlpot): enhance dynamics restart handling and add utility functions CI #3966: Commit 6e56a73 pushed by EricBoittier
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lala CI #3965: Commit 664c045 pushed by EricBoittier
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refactor(tests): remove unused jax import from test_train_so3lr_batching CI #3964: Commit a352fa3 pushed by EricBoittier
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refactor(tests): update test_max_batches_per_bucket_visit_bounds_cons… CI #3963: Commit 5f1abac pushed by EricBoittier
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feat(mlpot): add max_batches_per_bucket_visit argument to training sc… CI #3962: Commit aa64bd8 pushed by EricBoittier
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feat(mlpot): add max_batches_per_bucket_visit parameter to iter_devic… CI #3961: Commit 08e89e2 pushed by EricBoittier
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feat(mlpot): add atomic force magnitude calculation and pre-dynamics … CI #3960: Commit 63375b2 pushed by EricBoittier
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feat(tests): add import for new CHARMM coordinates seeding function CI #3959: Commit 612e365 pushed by EricBoittier
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fix(mlpot): enhance restart logic for equi stage to prefer final heat… CI #3958: Commit 86e551d pushed by EricBoittier
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fix(mlpot): enhance cubic box side handling in post-rescue dynamics CI #3957: Commit c3a9ad3 pushed by EricBoittier
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fix(mlpot): correct iasvel handling in Hoover CPT heat ramp dynamics CI #3956: Commit af6c95b pushed by EricBoittier
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test(mlpot): enhance unit tests for dynamics velocity handling CI #3955: Commit ac39605 pushed by EricBoittier
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feat(mlpot): implement CPT in-memory velocity handoff logic CI #3954: Commit ded9412 pushed by EricBoittier
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refactor(mlpot): streamline all-ML PBC recovery logic and enhance uni… CI #3953: Commit ea47a7c pushed by EricBoittier
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feat(mlpot): implement all-ML PBC intra-monomer rescue handling CI #3952: Commit 83e4ea2 pushed by EricBoittier
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fix(mlpot): refine dynamics velocity handling for CPT in-memory conti… CI #3951: Commit 0d0bdb2 pushed by EricBoittier
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feat(mlpot): enhance CPT Hoover dynamics handling and overlap segment… CI #3950: Commit 38a0806 pushed by EricBoittier
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docs: add new evidence policy and audit recommendations to documentation CI #3949: Commit 27a729a pushed by EricBoittier
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feat(tip3): update NPT temperature setting for smoke tests CI #3948: Commit e0d85c0 pushed by EricBoittier
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test(mlpot): enhance unit tests for MLpot recovery mini skipping beha… CI #3947: Commit 6f83c83 pushed by EricBoittier
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test(mlpot): add unit test for MLpot recovery mini skipping behavior CI #3946: Commit d64f7df pushed by EricBoittier
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feat(bonded_mm_recovery): enhance CHARMM state restoration and monome… CI #3945: Commit afcd46d pushed by EricBoittier
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fix(pressure_tensor): update pressure reporting to use energy getters… CI #3944: Commit ec01500 pushed by EricBoittier
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refactor(ci): isolate smoke tests in separate MPI processes to preven… CI #3943: Commit 0a40a79 pushed by EricBoittier
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feat(ewald): enhance hybrid Ewald calculations with live cell trackin… CI #3942: Commit c651bee pushed by EricBoittier
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