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Changelog

Changelog for thermoextrap

1.1.0

Released on 2026-03-18.

Enhancements

  • feat(SympyMeanFunction): Add more flexibility in fitting process (#25)

Contributors

v1.0.0 — 2025-09-29

Removed

  • Removed DataValues and DataValuesCentral classes. Addition of resample_values option to DataCentralMomentsVals, and addition of Dataset support from cmomy package, made these classes redundant.

Added

  • Added type annotations/checking. The core functionality is fully covered. GPR modules are mostly covered (there are still so Any objects about). This caught several edge case bugs.
  • Added resample_values option to DataCentralMomentsVals class. This allows resampling on uv and xv instead of resampling during construction of dxduave. Used in PerturbModel, etc.

Changed

  • Moved thermoextrap.legacy submodule to tests/legacy, as this module is used solely for regression testing.

v0.6.0 — 2025-02-18

Changed

  • Project now setup to use uv with lock file.
  • Updated code to use latest version of cmomy
  • Initial work for adding typing to code.

v0.5.0 — 2024-03-15

Removed

  • Scaling of GPR inputs (x_scale_fac argument in HeteroscedasticGPR)
  • Left x_scale_fac as object attribute with value 1.0 for back-compatibility

Added

  • Support for multidimensional inputs for GPRs
  • Testing around basic multiD input GPRs
  • Updated make_rbf_expr in active_utils (old 1D in make_rbf_expr_old)
  • Updated DerivativeKernel, HetGaussianDeriv, HeteroscedasticGPR in gpr_models

Changed

  • Updates to match with newer versions of GPflow
  • HetGaussianDeriv likelihood now accepts X (input data) argument for all methods
  • HetGaussianDeriv init now takes obs_dims argument instead of d_order
  • build_scaled_cov_mat method now takes X, which includes derivative orders
  • all mean functions inherit from gpflow.functions.MeanFunction (same behavior)
  • Changed structure of the repo to better support some third party tools.
  • Moved nox environments from .nox to .nox/{project-name}/envs. This fixes issues with ipykernel giving odd names for locally installed environments.
  • Moved repo specific dot files to the config directory (e.g., .noxconfig.toml to config/userconfig.toml). This cleans up the top level of the repo.
  • added some support for using nbqa to run mypy/pyright on notebooks.
  • Added ability to bootstrap development environment using pipx. This should simplify initial setup. See Contributing for more info.

v0.4.0 — 2023-06-15

Added

  • Package now available on conda-forge
  • Now support python3.11
  • Bumped pymbar version to pymbar>=4.0

Changed

  • Switched from tox to nox for testing.

Deprecated

  • No longer support pymbar < 4.0

v0.3.0 — 2023-05-03

Changed

  • New linters via pre-commit
  • Development env now handled by tox
  • Moved models, data, idealgas from thermoextrap.core to thermoextrap. These were imported at top level anyway. This fixes issues with doing things like from thermoextrap.data import ..., etc.
  • Moved core._docstrings_ to docstrings.
  • Now using cmomy.docstrings instead of repeating them here.

Full set of changes: v0.2.2...v0.3.0

v0.2.2 - 2023-04-05

Full set of changes: v0.2.1...v0.2.2

v0.2.1 - 2023-03-30

Full set of changes: v0.2.0...v0.2.1

v0.2.0 - 2023-03-28

Full set of changes: v0.1.9...v0.2.0

v0.1.9 - 2023-02-15

Full set of changes: v0.1.8...v0.1.9

v0.1.8 - 2023-02-15

Full set of changes: v0.1.7...v0.1.8

v0.1.7 - 2023-02-14

Changelog for thermoextrap

Initial release