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Pull requests: cusp-ai-oss/kUPS

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Pull requests list

feat: Add KahanSummand accumulator and propagate it through potential caches area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) area: performance Speed, memory, scaling, benchmarks type: feature New feature or enhancement
#229 opened Jun 30, 2026 by n-gao Collaborator • Draft
1
feat: domain-decomposed potentials via owned-only graph reduction
#225 opened Jun 29, 2026 by jonkhler Collaborator • Draft
1
refactor(lens): naming + docstring cleanups (issue #176)
#221 opened Jun 26, 2026 by sridhar-3009 Loading…
2 tasks done
1
refactor: Replace per-system cutoffs: Table[SystemId, Array] with scalar cutoff: float across neighbor lists and potentials area: api User-facing interfaces, builders, workflows area: core Foundational abstractions and patterns
#218 opened Jun 24, 2026 by n-gao Collaborator • Draft
1
feat: Add NvalchemiCellListNeighborList and NvalchemiNaiveNeighborList backed by nvalchemiops area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) type: feature New feature or enhancement
#217 opened Jun 24, 2026 by n-gao Collaborator • Draft
1
feat: add forces-only NVE/NVT path (skip dE/dcell) area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) area: performance Speed, memory, scaling, benchmarks type: feature New feature or enhancement
#197 opened Jun 15, 2026 by jonkhler Collaborator • Draft
feat: add PME reciprocal-space potential (FFT, optional fp32 pipeline) area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) area: performance Speed, memory, scaling, benchmarks type: feature New feature or enhancement
#196 opened Jun 15, 2026 by jonkhler Collaborator • Draft
feat: add fused real-space nonbonded (LJ + short-range Ewald) potential area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) type: feature New feature or enhancement
#195 opened Jun 15, 2026 by jonkhler Collaborator • Draft
feat: add Verlet-skin neighbor list with displacement-triggered rebuild area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) area: performance Speed, memory, scaling, benchmarks type: feature New feature or enhancement
#194 opened Jun 15, 2026 by jonkhler Collaborator • Draft
feat: add csvr_npt_1eval integrator (drop redundant post-barostat eval) area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) type: feature New feature or enhancement
#193 opened Jun 15, 2026 by jonkhler Collaborator • Draft
chore: ignore local dev directories (benchmarks, plans, tooling) area: infra Build, CI/CD, dependencies
#192 opened Jun 15, 2026 by jonkhler Collaborator • Draft
Rigid-body MD with NO_SQUISH (TIP4P/2005) area: core Foundational abstractions and patterns area: features Simulation capabilities (MC, MD, potentials) type: feature New feature or enhancement
#99 opened May 4, 2026 by jonkhler Collaborator • Draft
3 tasks
feat: flat-histogram TMMC for adsorption (Witman 2018)
#17 opened Apr 21, 2026 by jonkhler Collaborator • Draft
3 of 5 tasks
3
docs: add batched MOF relaxation example with UMA-S-1.2
#15 opened Apr 21, 2026 by pimdh Loading…
3 tasks
@pimdh
1
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