feat: split molecular liquids into RDF + density benchmarks#149

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lwalew wants to merge 13 commits into

feat/npt-sims-solventfrom

feat/split-molecular-liquids-density

Commits on Jul 2, 2026

feat: split molecular liquids RDF and density into separate benchmarks

lwalew
and
claude
committed

Commits on Jul 3, 2026

refactor: type Benchmark.run_mode as RunMode, drop _as_run_mode helper

lwalew
and
claude
committed
fix: use Leon's density scoring params (2% threshold, alpha=0.1)

lwalew
and
claude
committed
chore: drop verbose comment on density scoring constants

lwalew
and
claude
committed

Commits on Jul 9, 2026

docs: add references for water density
lwehrhan
committed