bindtools 0.3.3__tar.gz → 0.3.4__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (27) hide show
  1. {bindtools-0.3.3 → bindtools-0.3.4}/PKG-INFO +7 -3
  2. {bindtools-0.3.3 → bindtools-0.3.4}/README.md +3 -0
  3. {bindtools-0.3.3 → bindtools-0.3.4}/pyproject.toml +4 -3
  4. {bindtools-0.3.3 → bindtools-0.3.4}/pyproject.toml.orig +4 -4
  5. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/__init__.py +0 -0
  6. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/binding.py +0 -0
  7. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/exceptions.py +0 -0
  8. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/io/__init__.py +0 -0
  9. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/io/export.py +0 -0
  10. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/mcmc/__init__.py +0 -0
  11. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/mcmc/helpers.py +0 -0
  12. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/mcmc/likelihood.py +0 -0
  13. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/mcmc/sampler.py +0 -0
  14. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/models/__init__.py +0 -0
  15. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/models/binding_model.py +0 -0
  16. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/models/objective.py +0 -0
  17. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/models/simulation.py +0 -0
  18. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/observables/__init__.py +0 -0
  19. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/observables/transforms.py +0 -0
  20. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/observables/types.py +0 -0
  21. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/plotting/__init__.py +0 -0
  22. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/plotting/fit_plots.py +0 -0
  23. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/plotting/mcmc_plots.py +0 -0
  24. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/speciation/__init__.py +0 -0
  25. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/speciation/analytical.py +0 -0
  26. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/speciation/numerical.py +0 -0
  27. {bindtools-0.3.3 → bindtools-0.3.4}/src/bindtools/speciation/scipy_solver.py +0 -0
{bindtools-0.3.3 → bindtools-0.3.4}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.3
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  Name: bindtools
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- Version: 0.3.3
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+ Version: 0.3.4
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  Keywords: chemistry,analytical chemistry,binding constants,supramolecular
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  Author: Martin Peeks
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  Author-email: Martin Peeks <martinp23@googlemail.com>, m.peeks@unsw.edu.au
@@ -9,6 +9,7 @@ Classifier: Intended Audience :: Science/Research
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  Classifier: Programming Language :: Python :: 3.12
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  Classifier: Programming Language :: Python :: 3.13
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  Classifier: Programming Language :: Python :: 3.14
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+ Classifier: Programming Language :: Python :: 3.15
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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  Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
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  Requires-Dist: corner==2.3.0
@@ -17,14 +18,14 @@ Requires-Dist: h5py>=3.14.0
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  Requires-Dist: latex2mathml>=3.81.0
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  Requires-Dist: lmfit==1.3.4
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  Requires-Dist: matplotlib==3.11.2
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- Requires-Dist: numba>=0.66
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+ Requires-Dist: numba>=0.68
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  Requires-Dist: numpy>=2.3.4
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  Requires-Dist: openpyxl>=3.1.5
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  Requires-Dist: pandas>=2.3.3
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  Requires-Dist: scipy==1.18.1
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  Requires-Dist: tqdm==4.70.1
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  Requires-Dist: uncertainties==3.2.3
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- Requires-Python: >=3.12
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+ Requires-Python: >=3.12, <3.16
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  Project-URL: Homepage, https://github.com/martinp23/bindtools
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  Project-URL: Documentation, https://readthedocs.org
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  Project-URL: Repository, https://github.com/martinp23/bindtools.git
@@ -36,6 +37,9 @@ Description-Content-Type: text/markdown
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  [![PyPI version](https://badge.fury.io/py/bindtools.svg)](https://badge.fury.io/py/bindtools)
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  [![Python Version](https://img.shields.io/pypi/pyversions/bindtools.svg)](https://pypi.org/project/bindtools/)
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  [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
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+ [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.23651650.svg)](https://doi.org/10.5281/zenodo.23651650)
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  `bindtools` is a Python library for supramolecular chemistry designed for modeling, fitting, and analyzing binding equilibria. It provides numerical and analytical solvers for complex chemical systems, robust parameter optimization, and Bayesian parameter estimation.
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{bindtools-0.3.3 → bindtools-0.3.4}/README.md RENAMED
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  [![PyPI version](https://badge.fury.io/py/bindtools.svg)](https://badge.fury.io/py/bindtools)
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  [![Python Version](https://img.shields.io/pypi/pyversions/bindtools.svg)](https://pypi.org/project/bindtools/)
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  [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
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+ [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.23651650.svg)](https://doi.org/10.5281/zenodo.23651650)
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  `bindtools` is a Python library for supramolecular chemistry designed for modeling, fitting, and analyzing binding equilibria. It provides numerical and analytical solvers for complex chemical systems, robust parameter optimization, and Bayesian parameter estimation.
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{bindtools-0.3.3 → bindtools-0.3.4}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "uv_build"
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  [project]
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  name = "bindtools"
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- version = "0.3.3"
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+ version = "0.3.4"
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  readme = "README.md"
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  classifiers = [
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  "Development Status :: 3 - Alpha",
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  "Programming Language :: Python :: 3.12",
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  "Programming Language :: Python :: 3.13",
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  "Programming Language :: Python :: 3.14",
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+ "Programming Language :: Python :: 3.15",
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  "Topic :: Scientific/Engineering :: Chemistry",
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  "Topic :: Scientific/Engineering :: Bio-Informatics",
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  ]
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- requires-python = ">=3.12"
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+ requires-python = ">=3.12,<3.16"
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  keywords = [
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  "chemistry",
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  "analytical chemistry",
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  "latex2mathml>=3.81.0",
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  "lmfit==1.3.4",
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  "matplotlib==3.11.2",
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- "numba>=0.66",
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+ "numba>=0.68",
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  "numpy>=2.3.4",
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  "openpyxl>=3.1.5",
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  "pandas>=2.3.3",
{bindtools-0.3.3 → bindtools-0.3.4}/pyproject.toml.orig RENAMED
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  [project]
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  name = "bindtools"
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- version = "0.3.3"
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+ version = "0.3.4"
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  readme = "README.md"
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  classifiers = [
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  # How mature is this project? Common values are
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  "Programming Language :: Python :: 3.12",
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  "Programming Language :: Python :: 3.13",
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  "Programming Language :: Python :: 3.14",
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+ "Programming Language :: Python :: 3.15",
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  "Topic :: Scientific/Engineering :: Chemistry",
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  "Topic :: Scientific/Engineering :: Bio-Informatics",
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  ]
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- requires-python = ">=3.12"
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+ requires-python = ">=3.12,<3.16"
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  keywords = ["chemistry", "analytical chemistry", "binding constants", "supramolecular"]
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  dependencies = [
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  "corner==2.3.0",
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  "latex2mathml>=3.81.0",
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  "lmfit==1.3.4",
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  "matplotlib==3.11.2",
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- "numba>=0.66",
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+ "numba>=0.68",
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  "numpy>=2.3.4",
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  "openpyxl>=3.1.5",
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  "pandas>=2.3.3",