pyphyschemtools 0.3.4__tar.gz → 0.3.6__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-0.3.4 → pyphyschemtools-0.3.6}/PKG-INFO +1 -1
  2. pyphyschemtools-0.3.6/docs/build/doctrees/environment.pickle +0 -0
  3. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/doctrees/pyphyschemtools.doctree +0 -0
  4. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/.buildinfo +1 -1
  5. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_static/documentation_options.js +1 -1
  6. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/genindex.html +2 -2
  7. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/index.html +2 -2
  8. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/modules.html +2 -2
  9. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/objects.inv +0 -0
  10. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/py-modindex.html +2 -2
  11. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/pyphyschemtools.html +13 -11
  12. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/pyphyschemtools.icons_logos_banner.html +2 -2
  13. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/search.html +2 -2
  14. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/theory/Kinetics_KORD.html +2 -2
  15. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/source/conf.py +2 -1
  16. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools/.ipynb_checkpoints/kinetics-checkpoint.py +7 -5
  17. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools/__init__.py +1 -1
  18. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools/kinetics.py +7 -5
  19. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools.egg-info/PKG-INFO +1 -1
  20. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyproject.toml +1 -1
  21. pyphyschemtools-0.3.4/docs/build/doctrees/environment.pickle +0 -0
  22. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/CHANGELOG.md +0 -0
  23. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/Examples.ipynb +0 -0
  24. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/LICENSE +0 -0
  25. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/MANIFEST.in +0 -0
  26. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/README.md +0 -0
  27. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/Makefile +0 -0
  28. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/doctrees/index.doctree +0 -0
  29. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/doctrees/modules.doctree +0 -0
  30. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/doctrees/pyphyschemtools.icons_logos_banner.doctree +0 -0
  31. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/doctrees/theory/Kinetics_KORD.doctree +0 -0
  32. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/.nojekyll +0 -0
  33. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/CNAME +0 -0
  34. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_images/tools4pyPC_banner.svg +0 -0
  35. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_sources/index.rst.txt +0 -0
  36. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_sources/modules.rst.txt +0 -0
  37. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_sources/pyphyschemtools.icons_logos_banner.rst.txt +0 -0
  38. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_sources/pyphyschemtools.rst.txt +0 -0
  39. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_sources/theory/Kinetics_KORD.md.txt +0 -0
  40. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_static/_sphinx_javascript_frameworks_compat.js +0 -0
  41. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_static/base-stemmer.js +0 -0
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  62. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_static/doctools.js +0 -0
  63. {pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/build/html/_static/english-stemmer.js +0 -0
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{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/PKG-INFO RENAMED
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@@ -820,15 +820,17 @@ verbose=True: prints the initial guess vector p0</p>
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  <span class="property"><span class="k"><span class="pre">static</span></span><span class="w"> </span></span><span class="sig-name descname"><span class="pre">load_from_excel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exp_number</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sheet_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#pyphyschemtools.kinetics.KORD.load_from_excel" title="Link to this definition"></a></dt>
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  <script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
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- <script src="../_static/documentation_options.js?v=01f34227"></script>
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+ <script src="../_static/documentation_options.js?v=8da8c241"></script>
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  <script src="../_static/doctools.js?v=fd6eb6e6"></script>
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  <script src="../_static/sphinx_highlight.js?v=6ffebe34"></script>
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  <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/docs/source/conf.py RENAMED
@@ -7,9 +7,10 @@
7
7
  # https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
8
8
 
9
9
  project = 'pyphyschemtools'
10
+ version = '0.3'
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11
  copyright = '2026, Romuald Poteau'
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  author = 'Romuald Poteau'
12
- release = '0.1.0'
13
+ release = '0.3.6'
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14
 
14
15
  # -- General configuration ---------------------------------------------------
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  # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools/.ipynb_checkpoints/kinetics-checkpoint.py RENAMED
@@ -62,12 +62,14 @@ class KORD:
62
62
  Static method to extract data from an Excel file.
63
63
  Selects the pair of columns (t, G) corresponding to the experiment number.
64
64
  Also loads parameters (A0, alpha, beta)
65
+
65
66
  Format:
66
- Row 1: Headers for t and G
67
- Row 2: [A]0 value (in the G column)
68
- Row 3: alpha value (in the G column)
69
- Row 4: beta value (in the G column)
70
- Row 5+: [t, G] data points
67
+ - Row 1: Headers for t and G
68
+ - Row 2: [A]0 value (in the G column)
69
+ - Row 3: alpha value (in the G column)
70
+ - Row 4: beta value (in the G column)
71
+ - Row 5+: [t, G] data points
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+
71
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  """
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  # 1. Check if file exists
73
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  if not os.path.exists(file_path):
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools/__init__.py RENAMED
@@ -1,5 +1,5 @@
1
1
  # tools4pyPhysChem/__init__.py
2
- __version__ = "0.3.4"
2
+ __version__ = "0.3.6"
3
3
  __last_update__ = "2026-02-03"
4
4
 
5
5
  import importlib
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools/kinetics.py RENAMED
@@ -62,12 +62,14 @@ class KORD:
62
62
  Static method to extract data from an Excel file.
63
63
  Selects the pair of columns (t, G) corresponding to the experiment number.
64
64
  Also loads parameters (A0, alpha, beta)
65
+
65
66
  Format:
66
- Row 1: Headers for t and G
67
- Row 2: [A]0 value (in the G column)
68
- Row 3: alpha value (in the G column)
69
- Row 4: beta value (in the G column)
70
- Row 5+: [t, G] data points
67
+ - Row 1: Headers for t and G
68
+ - Row 2: [A]0 value (in the G column)
69
+ - Row 3: alpha value (in the G column)
70
+ - Row 4: beta value (in the G column)
71
+ - Row 5+: [t, G] data points
72
+
71
73
  """
72
74
  # 1. Check if file exists
73
75
  if not os.path.exists(file_path):
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyphyschemtools.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: pyphyschemtools
3
- Version: 0.3.4
3
+ Version: 0.3.6
4
4
  Summary: A comprehensive Python toolbox for physical chemistry and cheminformatics
5
5
  Author-email: "Romuald POTEAU, LPCNO" <romuald.poteau@utoulouse.fr>
6
6
  Project-URL: Repository, https://github.com/rpoteau/pyphyschemtools
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
1
1
  [project]
2
2
  name = "pyphyschemtools"
3
- version = "0.3.4"
3
+ version = "0.3.6"
4
4
  description = "A comprehensive Python toolbox for physical chemistry and cheminformatics"
5
5
  authors = [{name = "Romuald POTEAU, LPCNO", email = "romuald.poteau@utoulouse.fr"}]
6
6
  readme = "README.md"
{pyphyschemtools-0.3.4 → pyphyschemtools-0.3.6}/LICENSE RENAMED
File without changes