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Add a new StateTracker that builds a histogram of energy changes per
event, binned to a configurable precision (default 1e-6). This is useful
for analyzing the distribution of energy changes in simulations.
Replace the simple TrackingType enum with a richer TrackingConfig enum
that carries per-variant configuration (e.g., bin_width for
EnergyChanges). This avoids polluting TileSet with per-tracker fields.
TrackingConfig supports custom serde (string or map) and FromPyObject
(str or dict) for backward-compatible Python usage:
tracking="movie"
tracking={"type": "energychanges", "bin_width": 0.01}
Also adds energy_histogram() method on State for lightweight access
to the histogram data without requiring polars, and adds polars to
test dependencies.
Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
Test that the EnergyChangesTracker correctly captures the distribution of energy changes during simulation. For each test, extract per-bond- count attach/detach events and verify: - Growth: net two-bond attachments account for most tile gain - Melt: net two-bond detachments account for most tile loss - Equilibrium: two-bond and one-bond attach/detach are roughly equal - All cases: three/four-bond events are rare vs two-bond Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #38 +/- ##
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- Coverage 60.57% 42.51% -18.06%
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Files 35 31 -4
Lines 15574 13785 -1789
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- Hits 9434 5861 -3573
- Misses 6140 7924 +1784 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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The testing dependency group in pyproject.toml includes polars (needed by the new energy tracking tests), but CI was hardcoding a subset of test deps. Use `uv pip install --group testing` instead. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
Allow passing CriticalStateConfig fields as keyword arguments directly to find_first/last_critical_state. Export CriticalStateConfig and CriticalStateResult from rgrow package. Fix type stubs to use concrete class names instead of Self. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
The Rust implementation is commented out, so these stub entries were misleading. Remove them from all model classes (ATAM, SDC, KTAM, OldKTAM, KBlock). Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
…arch Add `parallel: bool` to CriticalStateConfig and calc_committor_threshold_test, defaulting to true. When false, runs committor trials sequentially with a single state. Also change evolve_states and related methods from &mut self to &self since evolve only requires &self. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
These methods only call &self methods on the system (evolve, evolve_states, calc_dimers, etc.) and never mutate it. Changed to &self/&S in: - analysis.rs: calc_committor, calc_forward_probability - dispatch.rs: DynSystem trait and impl for run_ffs, run_rbffs, calc_committor, calc_forward_probability - ffs.rs: FFSRun::create, FFSLevel::next_level, nmers_from_dimers, FFSRunResult::run_from_system - rbffs.rs: RBFFSResult::run_from_system, run_rbffs - python.rs: get_param, calc_mismatch_locations, py_calc_committor, py_calc_forward_probability, py_run_ffs, py_calc_committor_threshold_test Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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