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Graph Update: pip in /. #1496025287 Dependency Graph #1: by dependabot Bot
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feat(fepp): add rigorous paired-state analysis CI #200: Commit efef19a pushed by FridrichMethod
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fix(analysis): annotate PCA transformed array to survive numpy 2.5 stubs CI #199: Commit da39f16 pushed by FridrichMethod
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feat(examples): add native FEP+ RBFE workflow for LplA open vs closed CI #198: Commit d70718d pushed by FridrichMethod
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test(scripts): align null-estimate check_status test with mid-write f… CI #197: Commit 544cd96 pushed by FridrichMethod
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check_status: abandon capped replicas even without a result file (fix… CI #196: Commit c794a04 pushed by FridrichMethod
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feat: add RBFE tutorial for comparing protein conformations CI #195: Commit 133351e pushed by FridrichMethod
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refactor: improve code structure and execution tracking in rbfe notebook CI #194: Commit e8c9ed6 pushed by FridrichMethod
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Update ligand structures and add new PDB files for A7, A8, and A9 AMP… CI #193: Commit f5777e8 pushed by FridrichMethod
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refactor: split browndye example into APBS-fed BrownDye stage CI #192: Commit d837321 pushed by FridrichMethod
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refactor: extract APBS + BrownDye helpers into mdpp.prep CI #191: Commit 15bb46b pushed by FridrichMethod
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chore: update .gitignore to exclude io.mc file CI #190: Commit cd49bc6 pushed by FridrichMethod
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refactor: reorganize BrownDye complex substrate workflow CI #189: Commit 55cf526 pushed by FridrichMethod
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feat: split BrownDye APBS preparation workflow CI #188: Commit 8674870 pushed by FridrichMethod
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feat: add mdprep.sh and mdrun_mpi_plumed.sbatch scripts for GROMACS w… CI #187: Commit 21d53fb pushed by FridrichMethod
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refactor: run mdprep.sh once before mdrun retry loop CI #186: Commit ecce101 pushed by FridrichMethod
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docs: note that GPU pytest runs must be serialised Release #2: Commit a3e0411 pushed by FridrichMethod
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docs: note that GPU pytest runs must be serialised CI #185: Commit a3e0411 pushed by FridrichMethod
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test: add fp32/fp64 dtype consistency regression tests CI #184: Commit 3bc6195 pushed by FridrichMethod
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perf: two-pass native contacts and vectorised triu pair generation CI #183: Commit b0fb337 pushed by FridrichMethod
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perf: add DCCM backend system + multi-threaded BLAS rewrites CI #182: Commit 2137ba6 pushed by FridrichMethod
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refactor: address whole-repo code review findings CI #181: Commit 2666615 pushed by FridrichMethod
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fix: rename test_clustering.py in tests/plots to avoid pytest module … CI #180: Commit d55c4ca pushed by FridrichMethod
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feat: add plot_feature_clustering and plot_cluster_populations CI #179: Commit 44abd57 pushed by FridrichMethod
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fix: symmetrize RMSD matrix in-place to prevent sklearn HDBSCAN rejec… CI #178: Commit 4b1731c pushed by FridrichMethod
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