pyphyschemtools 0.3.7__tar.gz → 0.3.8__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 (207) hide show
  1. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/CHANGELOG.md +21 -6
  2. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/PKG-INFO +4 -1
  3. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/doctrees/environment.pickle +0 -0
  4. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/.buildinfo +1 -1
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  6. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/genindex.html +2 -2
  7. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/index.html +2 -2
  8. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/modules.html +2 -2
  9. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/py-modindex.html +2 -2
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  12. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/search.html +2 -2
  13. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/theory/Kinetics_KORD.html +2 -2
  14. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/source/conf.py +1 -1
  15. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyphyschemtools/__init__.py +1 -1
  16. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyphyschemtools.egg-info/PKG-INFO +4 -1
  17. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyphyschemtools.egg-info/requires.txt +3 -0
  18. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyproject.toml +8 -2
  19. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/Examples.ipynb +0 -0
  20. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/LICENSE +0 -0
  21. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/MANIFEST.in +0 -0
  22. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/README.md +0 -0
  23. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/Makefile +0 -0
  24. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/doctrees/index.doctree +0 -0
  25. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/doctrees/modules.doctree +0 -0
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  28. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/doctrees/theory/Kinetics_KORD.doctree +0 -0
  29. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/.nojekyll +0 -0
  30. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/CNAME +0 -0
  31. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_images/tools4pyPC_banner.svg +0 -0
  32. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_sources/index.rst.txt +0 -0
  33. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_sources/modules.rst.txt +0 -0
  34. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_sources/pyphyschemtools.icons_logos_banner.rst.txt +0 -0
  35. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_sources/pyphyschemtools.rst.txt +0 -0
  36. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_sources/theory/Kinetics_KORD.md.txt +0 -0
  37. {pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/_static/_sphinx_javascript_frameworks_compat.js +0 -0
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+ ## [0.3.7] - 2026-02-03
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+ ### Added
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+ - **Dependencies**: Added `bokeh`, `mendeleev`, and `ipykernel` to the core and documentation requirements.
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+ ## [0.3.4] - 2026-02-03
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  - **Automatic Parameter Extraction**: `load_from_excel` now automatically parses $A_0$, $\alpha$, and $\beta$ from the Excel file (Rows 2, 3, and 4 in the $G$ column).
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  - **Stability**: Added safety checks in `plot_all_fits` to prevent `KeyError` crashes when specific kinetic orders fail to converge.
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  - **Gradient Stalling**: Fixed the "stuck" optimizer for Order 0 by removing the time-completion plateau during the fitting phase.
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  - Source Validation & Auto-detection: Improved `molView.__init__` to automatically detect local file paths if source is not specified. Added a strict validation check against a list of allowed sources ('file', 'mol', 'cif', 'cid', 'rscb', 'cod', 'ase') with an early exit and clear error messaging to prevent kernel crashes
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  Name: pyphyschemtools
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  Summary: A comprehensive Python toolbox for physical chemistry and cheminformatics
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  Author-email: "Romuald POTEAU, LPCNO" <romuald.poteau@utoulouse.fr>
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{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/build/html/theory/Kinetics_KORD.html RENAMED
@@ -6,7 +6,7 @@
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  <meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
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  <meta name="viewport" content="width=device-width, initial-scale=1.0" />
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- <title>kinetics &mdash; pyphyschemtools 0.3.7 documentation</title>
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+ <title>kinetics &mdash; pyphyschemtools 0.3.8 documentation</title>
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  <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=b86133f3" />
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  <link rel="canonical" href="https://pyphyschemtools.readthedocs.io/theory/Kinetics_KORD.html" />
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+ <script src="../_static/documentation_options.js?v=c1cae59a"></script>
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{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/docs/source/conf.py RENAMED
@@ -10,7 +10,7 @@ project = 'pyphyschemtools'
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  version = '0.3'
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  copyright = '2026, Romuald Poteau'
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  author = 'Romuald Poteau'
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- release = '0.3.7'
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+ release = '0.3.8'
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  # -- General configuration ---------------------------------------------------
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  # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration
{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyphyschemtools/__init__.py RENAMED
@@ -1,5 +1,5 @@
1
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  # tools4pyPhysChem/__init__.py
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- __version__ = "0.3.7"
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+ __version__ = "0.3.8"
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  __last_update__ = "2026-02-03"
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  import importlib
{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyphyschemtools.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: pyphyschemtools
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- Version: 0.3.7
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+ Version: 0.3.8
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  Summary: A comprehensive Python toolbox for physical chemistry and cheminformatics
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  Author-email: "Romuald POTEAU, LPCNO" <romuald.poteau@utoulouse.fr>
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  Project-URL: Repository, https://github.com/rpoteau/pyphyschemtools
@@ -28,6 +28,9 @@ Provides-Extra: docs
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  Requires-Dist: myst-parser; extra == "docs"
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+ Requires-Dist: nbsphinx; extra == "docs"
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+ Requires-Dist: ipykernel; extra == "docs"
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+ Requires-Dist: pandoc; extra == "docs"
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  Requires-Dist: numpydoc; extra == "docs"
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  Dynamic: license-file
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{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyphyschemtools.egg-info/requires.txt RENAMED
@@ -17,4 +17,7 @@ scipy
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  sphinx
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  sphinx_rtd_theme
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  myst-parser
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+ nbsphinx
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+ ipykernel
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+ pandoc
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  numpydoc
{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
1
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  [project]
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  name = "pyphyschemtools"
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- version = "0.3.7"
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+ version = "0.3.8"
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  description = "A comprehensive Python toolbox for physical chemistry and cheminformatics"
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  authors = [{name = "Romuald POTEAU, LPCNO", email = "romuald.poteau@utoulouse.fr"}]
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  readme = "README.md"
@@ -34,7 +34,10 @@ build-backend = "setuptools.build_meta"
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  [tool.setuptools]
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  include-package-data = true
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- packages = ["pyphyschemtools"]
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+
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+ [tool.setuptools.packages.find]
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+ where = ["."]
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+ include = ["pyphyschemtools*"]
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  [tool.setuptools.package-data]
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  "pyphyschemtools" = [
@@ -47,6 +50,9 @@ docs = [
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  "sphinx",
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  "sphinx_rtd_theme",
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  "myst-parser",
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+ "nbsphinx",
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+ "ipykernel",
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+ "pandoc",
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  "numpydoc"
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  ]
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{pyphyschemtools-0.3.7 → pyphyschemtools-0.3.8}/LICENSE RENAMED
File without changes