chemparseplot 1.9.11__tar.gz → 1.9.13__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 (101) hide show
  1. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/PKG-INFO +5 -3
  2. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/_version.py +2 -2
  3. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/neb.py +2 -0
  4. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/pyproject.toml +4 -2
  5. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_surface_auto_thin.py +9 -0
  6. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/.gitignore +0 -0
  7. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/LICENSE +0 -0
  8. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/__init__.py +0 -0
  9. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/api.py +0 -0
  10. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/__init__.py +0 -0
  11. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/chemgp_hdf5.py +0 -0
  12. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/chemgp_jsonl.py +0 -0
  13. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/converter.py +0 -0
  14. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/__init__.py +0 -0
  15. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/_trajectory_common.py +0 -0
  16. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/con_io.py +0 -0
  17. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/dimer_trajectory.py +0 -0
  18. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/gprd.py +0 -0
  19. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/min_trajectory.py +0 -0
  20. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/minimization.py +0 -0
  21. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/neb.py +0 -0
  22. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/saddle_search.py +0 -0
  23. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/eon/stitch.py +0 -0
  24. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/file_.py +0 -0
  25. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/__init__.py +0 -0
  26. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/_deps.py +0 -0
  27. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/orca_text.py +0 -0
  28. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/grammar/xyz.py +0 -0
  29. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/neb_utils.py +0 -0
  30. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/orca/__init__.py +0 -0
  31. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/orca/_opi.py +0 -0
  32. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/orca/geomscan.py +0 -0
  33. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/orca/neb/__init__.py +0 -0
  34. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/orca/neb/interp.py +0 -0
  35. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/orca/neb/opi_parser.py +0 -0
  36. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/patterns.py +0 -0
  37. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/plumed.py +0 -0
  38. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/projection.py +0 -0
  39. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/sella/saddle_search.py +0 -0
  40. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/trajectory/__init__.py +0 -0
  41. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/trajectory/hdf5.py +0 -0
  42. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/trajectory/neb.py +0 -0
  43. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/parse/types.py +0 -0
  44. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/__init__.py +0 -0
  45. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/chemgp.py +0 -0
  46. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/geomscan.py +0 -0
  47. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/optimization.py +0 -0
  48. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/plumed.py +0 -0
  49. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/structs.py +0 -0
  50. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/plot/theme.py +0 -0
  51. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/units.py +0 -0
  52. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/chemparseplot/util.py +0 -0
  53. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/readme.md +0 -0
  54. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/__init__.py +0 -0
  55. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/_optional_imports.py +0 -0
  56. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/conftest.py +0 -0
  57. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/fixtures/h2mol.xyz +0 -0
  58. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/fixtures/orca_energy_coords_snippet.out +0 -0
  59. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/fixtures_geomscan_snippet.txt +0 -0
  60. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/__init__.py +0 -0
  61. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/_con_fixtures.py +0 -0
  62. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/grammar/__init__.py +0 -0
  63. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/grammar/test_grammar_deps.py +0 -0
  64. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/grammar/test_orca_text_grammar.py +0 -0
  65. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/grammar/test_xyz_grammar.py +0 -0
  66. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/orca/test_geomscan.py +0 -0
  67. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/orca/test_interp.py +0 -0
  68. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_chemgp_hdf5.py +0 -0
  69. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_chemgp_jsonl_types.py +0 -0
  70. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_con_io.py +0 -0
  71. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_converter.py +0 -0
  72. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_dimer_trajectory.py +0 -0
  73. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_eon_neb_types.py +0 -0
  74. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_eon_trajectory_common.py +0 -0
  75. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_min_trajectory.py +0 -0
  76. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_minimization_result.py +0 -0
  77. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_neb_stitch.py +0 -0
  78. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_neb_utils.py +0 -0
  79. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_orca_public_api.py +0 -0
  80. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_parser_types.py +0 -0
  81. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_patterns.py +0 -0
  82. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_plumed.py +0 -0
  83. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_projection.py +0 -0
  84. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_readcon_boundary.py +0 -0
  85. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_saddle_results.py +0 -0
  86. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_sella_saddle.py +0 -0
  87. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_trajectory_hdf5.py +0 -0
  88. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/parse/test_trajectory_neb.py +0 -0
  89. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/__init__.py +0 -0
  90. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_chemgp_utils.py +0 -0
  91. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_neb_helpers.py +0 -0
  92. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_neb_renderers.py +0 -0
  93. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_optimization.py +0 -0
  94. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_orca_neb_payload.py +0 -0
  95. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_projection_refactor.py +0 -0
  96. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_strip_rendering.py +0 -0
  97. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/plot/test_structs_units.py +0 -0
  98. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/test_coverage_batch.py +0 -0
  99. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/test_full_coverage.py +0 -0
  100. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/test_public_api.py +0 -0
  101. {chemparseplot-1.9.11 → chemparseplot-1.9.13}/tests/tutorials/test_chemparseplot.py +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: chemparseplot
3
- Version: 1.9.11
3
+ Version: 1.9.13
4
4
  Summary: Parsers and plotting tools for computational chemistry
5
5
  Project-URL: Documentation, https://chemparseplot.rgoswami.me
6
6
  Project-URL: Issues, https://github.com/HaoZeke/chemparseplot/issues
@@ -17,7 +17,7 @@ Classifier: Programming Language :: Python :: 3.10
17
17
  Classifier: Programming Language :: Python :: 3.11
18
18
  Classifier: Programming Language :: Python :: 3.12
19
19
  Classifier: Programming Language :: Python :: Implementation :: CPython
20
- Requires-Python: >=3.10
20
+ Requires-Python: >=3.11
21
21
  Requires-Dist: numpy>=1.26.2
22
22
  Requires-Dist: pint>=0.22
23
23
  Provides-Extra: all
@@ -34,13 +34,15 @@ Provides-Extra: doc
34
34
  Requires-Dist: mdit-py-plugins>=0.3.4; extra == 'doc'
35
35
  Requires-Dist: myst-nb>=1; extra == 'doc'
36
36
  Requires-Dist: myst-parser>=2; extra == 'doc'
37
+ Requires-Dist: shibuya>=2025.12.13; extra == 'doc'
37
38
  Requires-Dist: sphinx-autodoc2>=0.5; extra == 'doc'
38
39
  Requires-Dist: sphinx-copybutton>=0.5.2; extra == 'doc'
39
- Requires-Dist: sphinx-library>=1.1.2; extra == 'doc'
40
+ Requires-Dist: sphinx-design>=0.6; extra == 'doc'
40
41
  Requires-Dist: sphinx-sitemap>=2.5.1; extra == 'doc'
41
42
  Requires-Dist: sphinx-togglebutton>=0.3.2; extra == 'doc'
42
43
  Requires-Dist: sphinx>=7.2.6; extra == 'doc'
43
44
  Requires-Dist: sphinxcontrib-apidoc>=0.4; extra == 'doc'
45
+ Requires-Dist: sphinxcontrib-mermaid>=1.0; extra == 'doc'
44
46
  Provides-Extra: grammar
45
47
  Requires-Dist: parsimonious>=0.10.0; extra == 'grammar'
46
48
  Provides-Extra: lint
@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
18
18
  commit_id: str | None
19
19
  __commit_id__: str | None
20
20
 
21
- __version__ = version = '1.9.11'
22
- __version_tuple__ = version_tuple = (1, 9, 11)
21
+ __version__ = version = '1.9.13'
22
+ __version_tuple__ = version_tuple = (1, 9, 13)
23
23
 
24
24
  __commit_id__ = commit_id = None
@@ -1,3 +1,5 @@
1
+ from __future__ import annotations
2
+
1
3
  import io
2
4
  import logging
3
5
  import shutil
@@ -16,7 +16,7 @@ readme = "readme.md"
16
16
  keywords = ["compchem", "parser", "plot"]
17
17
  license = { text = "MIT" }
18
18
  authors = [{ name = "Rohit Goswami", email = "rog32@hi.is" }]
19
- requires-python = ">=3.10"
19
+ requires-python = ">=3.11"
20
20
  classifiers = [
21
21
  "Development Status :: 4 - Beta",
22
22
  "Programming Language :: Python",
@@ -37,7 +37,9 @@ doc = [
37
37
  "sphinx>=7.2.6",
38
38
  "sphinx-autodoc2>=0.5",
39
39
  "sphinx-copybutton>=0.5.2",
40
- "sphinx-library>=1.1.2",
40
+ "shibuya>=2025.12.13",
41
+ "sphinx-design>=0.6",
42
+ "sphinxcontrib-mermaid>=1.0",
41
43
  "sphinx-sitemap>=2.5.1",
42
44
  "sphinx-togglebutton>=0.3.2",
43
45
  "sphinxcontrib-apidoc>=0.4",
@@ -185,3 +185,12 @@ class TestSurfaceFitConfig:
185
185
  )
186
186
  assert seen["n"] <= 20
187
187
  plt.close(fig)
188
+
189
+
190
+ def test_surface_fit_config_importable():
191
+ """Regression: class body return annotations need future annotations (Py3.11+)."""
192
+ from chemparseplot.plot.neb import SurfaceFitConfig
193
+
194
+ cfg = SurfaceFitConfig.from_mapping({"auto_thin": True, "max_surface_points": 32})
195
+ assert cfg.auto_thin is True
196
+ assert cfg.max_surface_points == 32
File without changes
File without changes