v1.1.0 — Python 3.12 floor, PyBaMM-safe Si OCP, seeded golden tests

v1.1.0 — Python 3.12 floor, PyBaMM-safe Si OCP, seeded golden tests

Major release. Drops Python 3.9-3.11, modernizes typing, adds a PyBaMM-stable silicon OCP filter, and locks scientific behavior with a seeded regression suite.

Highlights

• PyBaMM-safe silicon OCP filter. New pydma.silicon.strict_sto.pchip_resample_for_pybamm produces a smooth strictly-monotone Si OCP on a uniform sto grid with an optional endpoint-V snap. More stable for PyBaMM's CasADi/IDAS interpolant. Replaces the previous strict_sto_eps_spread helper.
• LOWESS-on-PCHIP gotcha documented. When re-fitting a PCHIP-output curve through PyDMA itself, set DMAConfig(smoothing_points=1) — the default 30 over-smooths the already-smoothed input and the optimizer basin-escapes (measured on Molicel M35A in discharge direction: RMSE 3.3 → 21 mV, γ_Si 0.293 → 0.18; M35A dataset not included).
• Python ≥ 3.12 required. Drops 3.9–3.11 and the from __future__ import annotations shims. Runtime floors bumped to the lowest 3.12-wheel releases: numpy>=1.26, scipy>=1.11.4, pandas>=2.1.1, matplotlib>=3.8, statsmodels>=0.14.
• Deterministic optimizer + scientific regression suite. DMAConfig.random_seed is now a real settable field (default None preserves prior nondeterministic behavior). New opt-in pytest -m scientific suite locks down a seeded P45B/NCA fit against golden RMSE / parameter / degradation-mode numbers, and skips cleanly from an unpacked sdist when its data files aren't present.
• Maintainer ops. Added RELEASING.md checklist; both tutorial notebooks (getting_started.ipynb, pybamm_integration.ipynb) are now release artifacts. Internal: typing modernized to PEP 585/604/695 and mypy src/pydma is clean.

Install

pip install --upgrade pydma==1.1.0

PyPI: https://pypi.org/project/pydma/1.1.0/ · Full notes: CHANGELOG.md

v1.0.2 — PyDMA → PyBaMM balancing bridge

A PyDMA fit now plugs directly into a PyBaMM ParameterValues.

Highlights

• PyDMA → PyBaMM bridge. The new pydma.utils.balancing module derives c_max and c_init(SoC) directly from a voltage-anchored PyDMA fit plus the user-supplied cell geometry. ElectrodeBalancing.pybamm_overrides(soc) returns a dict keyed by PyBaMM's exact parameter names, ready for pybamm.ParameterValues.update(...).
• New notebook notebooks/pybamm_integration.ipynb: end-to-end bridge for the Molicel INR21700-P45B, verified by a C/500 DFN charge round-trip. All material/geometry values come from Frank et al. (2025), Table III (DOI 10.1149/1945-7111/adc03c). Chen2020 is used only as a public Li-ion fallback base for parameters Frank et al. do not document.
• New data file notebooks/parameter_data/frank2025_p45b_table_iii.json: 24 Frank et al. Table III constants as {value, unit, source}.
• notebooks/getting_started.ipynb is now purely a DMA-analysis tutorial.

Install

pip install --upgrade pydma==1.0.2

PyPI: https://pypi.org/project/pydma/1.0.2/ · Full notes: CHANGELOG.md

v1.0.1 — corrected voltage-anchored stoichiometry export

Highlights

• Stoichiometry windows now match the requested voltage cutoffs. Anode and cathode stoichiometry windows are anchored to the fitted reconstructed cell voltage at the requested voltage limits, via DMAResult.voltage_anchored_windows(...). The previous output used raw internal fit-window endpoints, which in most cases did not correspond to the measured pseudo-OCV voltage cutoffs — exported values were systematically off for downstream consumers. For inhomogeneous fits, the anchored values are the central/nominal stoichiometries of the fitted trajectory.
• Composite anode phase mapping. BlendElectrode.get_component_stoichiometries(...) and BlendElectrode.get_component_stoichiometry_window(...) map a fitted blend coordinate to per-phase graphite/silicon stoichiometries, so anchored blend coordinates are also exported as Gr/Si stoichiometry windows.
• Per-phase inspection helper. FittedParams.sto_window_an_per_phase(...) exposes raw per-phase windows when needed.
• Strictly monotone silicon OCP. generate_si_curve(monotone_filter=True) now returns strictly monotone output, making the filtered curve safe for downstream spline interpolation (e.g. PyBaMM preprocessing) without changing fitting results.
• Updated getting_started.ipynb to demonstrate fitted-reconstruction voltage anchoring and anchored Gr/Si phase windows.

See the full CHANGELOG.md for details.

v1.0.0

Highlights

• New: inhomogeneity offset (inhom_anode_offset, inhom_cathode_offset) — MATLAB inhomOffsetFraction parity.
• Numerical: q0 restored to MATLAB parity (span of the normalized SOC axis). Fits with weight_dva > 0 and/or weight_ica > 0 may differ slightly from PyDMA ≤ 0.1.0. OCV-only fits are unaffected.

Install: pip install pydma==1.0.0

---

Added

• Inhomogeneity offset for anode and cathode (DMAConfig.inhom_anode_offset,
  DMAConfig.inhom_cathode_offset, default 0.0, validated [0, 1]). A
  positive offset allows a fraction of the maximum inhomogeneity spread to
  be present already at SOC = 0 instead of starting from zero. Setting the
  offset to 1.0 reproduces SOC-independent inhomogeneity, which is
  analogous to earlier degradation mode analysis frameworks in literature.
  Matches MATLAB's new inhomOffsetFraction argument
  (calculate_inhomogeneity.m).
• DMAAnalyzer.analyze_aging_study(path, ...) convenience API that accepts
  a directory or single .mat file, loads it using the configured
  direction, and runs every CU.
• Top-level load_aging_study export and support for single-file multi-CU
  .mat payloads in the loader.
• Isotonic-regression-based silicon OCP filtering in generate_si_curve,
  producing strictly monotonic curves while keeping the maximum amount of
  information.
• Regression tests pinning MATLAB-parity invariants (q0, fitted-bounds,
  degradation-mode delegation, inhomogeneity offset formula, loader CU
  handling, reset-state completeness, FittedParams None handling).

Changed

• Numerical: q0 now matches MATLAB (span of the normalized SOC axis,
  ≈ 1.0) instead of the raw Ah span. Because the DVA and ICA cost
  contributions scale as q0², this may produce small numerical
  differences compared with older PyDMA versions when weight_dva and/or
  weight_ica are non-zero. In return, fits are now cell-size independent
  and consistent with the MATLAB-tuned weight_dva / weight_ica defaults.
  OCV-only fits (weight_dva = 0, weight_ica = 0) are unaffected.
• Breaking: compare_with_reference now delegates to
  calculate_degradation_modes, so blend LAMs
  (lam_anode_blend1/2, lam_cathode_blend1/2) are populated rather
  than silently zero. Constructor keyword arguments for DegradationModes
  renamed lam_an / lam_ca → lam_anode / lam_cathode (the short
  names remain available as read-only property aliases).
• DMAConfig.algorithm is now actually consumed by the optimizer, and
  DMAConfig.get_initial_guess() now includes blend-weight initial values.
• Aging-study runs now populate real fit_ocv_mse / fit_dva_mse /
  fit_ica_mse and the is_accepted / status / algorithm metadata
  on every DMAResult instead of placeholder values.
• Aging-study loader honors the configured direction when choosing
  per-CU folders.

Fixed

• Inhomogeneity out-of-range clamping now uses
  np.interp(..., left=voltage[0], right=voltage[-1]), matching MATLAB
  griddedInterpolant(..., 'linear', 'nearest'). The previous code
  clamped both OOB sides to voltage[-1], a latent mismatch that affected
  fits even when inhom_offset = 0.
• compare_with_reference now falls back to
  self.reference_data.reference_capacity, and its capacity-loss guard
  protects against division by zero (reference_capacity == 0).
• FittedParams type annotations and to_array() correctly handle None
  for disabled blend/inhomogeneity parameters and always return a
  float64 numpy array.
• DMAAnalyzer.reset_state now also clears _capacity_history and the
  normalized-SOC warning flag, so repeated aging studies start clean.
• Loader now handles nested .mat structs (mat_struct) and single-file
  multi-CU .mat payloads, and falls back to direction-based folder
  matching when no explicit CU markers are present.
• Reoriented-OCV warning is now one-shot and only fires when
  auto-correction implies a direction opposite to config.direction.
• DMAConfig now validates blend initial guesses against their upper
  bounds and rejects out-of-range inhomogeneity offsets at construction
  time.

Removed

• Dead DMAConfig fields and the unused internal direction threading
  in the loader's CU matcher.