Changelog

0.2.0 (2026-06-01)

  • Temperature × feedstock composition model — GeneratorConfig and generate_biochar() now accept temperature (°C) and feedstock (e.g. "softwood", "grass") to derive H/C, O/C, and aromaticity targets from the UC Davis Biochar Database. Explicit ratio kwargs still override the derived values.

  • CLI — biochar-gen --temperature 600 --feedstock softwood now works; --hc-ratio / --oc-ratio / --aromaticity default to None (derived from the model when --temperature is given).

  • New public API — biochar.properties(temperature, feedstock=None) returns the full reference property table (pH, surface area, CEC, …); biochar.VALID_FEEDSTOCKS lists accepted feedstock names; biochar.TemperatureModel is the underlying model class.

  • Documentation — API reference page for temperature_model; temperature/feedstock example added to the Quick Start guide.

0.1.4 (2026-05-31)

  • ML-based partial charge refinement — opt-in charge_method="ml" using a bundled Gaussian-process model trained on OPLS reference charges (issue #4)

  • CI and Read the Docs updated to install scikit-learn for the ml extra

0.1.3 (2026-05-29)

  • Amorphous porous packing — pore_type="amorphous" (issue #1)

  • S-doping — thiol and thioether functional groups (issue #3)

  • Ring-substituting nitrogen — pyridinic / pyrrolic / graphitic (issue #2)

  • Expanded test coverage (~83 %)

0.1.1 (2026-04-18)

  • Add pyproject.toml packaging configuration

  • Add MIT LICENSE file

  • Add GitHub Actions CI across Python 3.9–3.12

  • Full NumPy-style docstrings for all public API classes and functions

  • Sphinx documentation

0.1.0 (2026-04-17)

Slit-pore surface generation

Ether bridge span limit

  • GeneratorConfig gains max_ether_span (default 3 → furan-like 5-membered ring)

  • Prevents long-range C–O–C bridges that fold the aromatic sheet into a nanotube shape

H-position optimiser

  • O–H hydrogens are rotated around the C–O bond to minimise steric clashes

  • C–H bonds on aromatic sp2 carbons are correctly held in-plane

Bug fixes

  • Interior H atoms in large hex-lattice sheets are placed correctly

  • Pentagon-junction C–H contacts reduced via improved geometry pipeline