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CHANGELOG.md

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Changelog

Changelog for thermoextrap

Unreleased

See the fragment files in changelog.d

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

  • HetGuassianDeriv 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 modesl, 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