chemparseplot 1.10.0__tar.gz → 1.10.1__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 (106) hide show
  1. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/PKG-INFO +1 -1
  2. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/_version.py +2 -2
  3. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/neb.py +6 -1
  4. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/.gitignore +0 -0
  5. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/LICENSE +0 -0
  6. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/__init__.py +0 -0
  7. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/api.py +0 -0
  8. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/__init__.py +0 -0
  9. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/chemgp_hdf5.py +0 -0
  10. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/chemgp_jsonl.py +0 -0
  11. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/converter.py +0 -0
  12. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/__init__.py +0 -0
  13. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/_trajectory_common.py +0 -0
  14. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/con_io.py +0 -0
  15. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/dimer_trajectory.py +0 -0
  16. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/frame_series.py +0 -0
  17. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/gprd.py +0 -0
  18. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/min_trajectory.py +0 -0
  19. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/minimization.py +0 -0
  20. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/neb.py +0 -0
  21. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/saddle_search.py +0 -0
  22. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/eon/stitch.py +0 -0
  23. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/file_.py +0 -0
  24. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/grammar/__init__.py +0 -0
  25. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/grammar/_deps.py +0 -0
  26. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/grammar/orca_text.py +0 -0
  27. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/grammar/xyz.py +0 -0
  28. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/neb_utils.py +0 -0
  29. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/orca/__init__.py +0 -0
  30. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/orca/_opi.py +0 -0
  31. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/orca/geomscan.py +0 -0
  32. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/orca/neb/__init__.py +0 -0
  33. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/orca/neb/interp.py +0 -0
  34. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/orca/neb/opi_parser.py +0 -0
  35. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/patterns.py +0 -0
  36. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/plumed.py +0 -0
  37. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/projection.py +0 -0
  38. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/sella/saddle_search.py +0 -0
  39. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/trajectory/__init__.py +0 -0
  40. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/trajectory/hdf5.py +0 -0
  41. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/trajectory/neb.py +0 -0
  42. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/parse/types.py +0 -0
  43. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/__init__.py +0 -0
  44. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/chemgp.py +0 -0
  45. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/disconnectivity.py +0 -0
  46. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/geomscan.py +0 -0
  47. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/landscape.py +0 -0
  48. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/optimization.py +0 -0
  49. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/plumed.py +0 -0
  50. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/structs.py +0 -0
  51. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/theme.py +0 -0
  52. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/units.py +0 -0
  53. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/util.py +0 -0
  54. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/pyproject.toml +0 -0
  55. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/readme.md +0 -0
  56. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/__init__.py +0 -0
  57. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/_optional_imports.py +0 -0
  58. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/conftest.py +0 -0
  59. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/fixtures/h2mol.xyz +0 -0
  60. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/fixtures/orca_energy_coords_snippet.out +0 -0
  61. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/fixtures_geomscan_snippet.txt +0 -0
  62. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/__init__.py +0 -0
  63. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/_con_fixtures.py +0 -0
  64. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/grammar/__init__.py +0 -0
  65. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/grammar/test_grammar_deps.py +0 -0
  66. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/grammar/test_orca_text_grammar.py +0 -0
  67. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/grammar/test_xyz_grammar.py +0 -0
  68. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/orca/test_geomscan.py +0 -0
  69. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/orca/test_interp.py +0 -0
  70. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_chemgp_hdf5.py +0 -0
  71. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_chemgp_jsonl_types.py +0 -0
  72. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_con_io.py +0 -0
  73. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_converter.py +0 -0
  74. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_dimer_trajectory.py +0 -0
  75. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_eon_neb_types.py +0 -0
  76. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_eon_trajectory_common.py +0 -0
  77. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_frame_series.py +0 -0
  78. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_min_trajectory.py +0 -0
  79. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_minimization_result.py +0 -0
  80. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_neb_stitch.py +0 -0
  81. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_neb_utils.py +0 -0
  82. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_orca_public_api.py +0 -0
  83. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_parser_types.py +0 -0
  84. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_patterns.py +0 -0
  85. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_plumed.py +0 -0
  86. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_projection.py +0 -0
  87. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_readcon_boundary.py +0 -0
  88. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_saddle_results.py +0 -0
  89. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_sella_saddle.py +0 -0
  90. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_trajectory_hdf5.py +0 -0
  91. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/parse/test_trajectory_neb.py +0 -0
  92. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/__init__.py +0 -0
  93. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_chemgp_utils.py +0 -0
  94. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_landscape_disconnectivity.py +0 -0
  95. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_neb_helpers.py +0 -0
  96. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_neb_renderers.py +0 -0
  97. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_optimization.py +0 -0
  98. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_orca_neb_payload.py +0 -0
  99. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_projection_refactor.py +0 -0
  100. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_strip_rendering.py +0 -0
  101. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_structs_units.py +0 -0
  102. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/plot/test_surface_auto_thin.py +0 -0
  103. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/test_coverage_batch.py +0 -0
  104. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/test_full_coverage.py +0 -0
  105. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/test_public_api.py +0 -0
  106. {chemparseplot-1.10.0 → chemparseplot-1.10.1}/tests/tutorials/test_chemparseplot.py +0 -0
{chemparseplot-1.10.0 → chemparseplot-1.10.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: chemparseplot
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- Version: 1.10.0
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+ Version: 1.10.1
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  Summary: Parsers and plotting tools for computational chemistry
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  Project-URL: Documentation, https://chemparseplot.rgoswami.me
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  Project-URL: Issues, https://github.com/HaoZeke/chemparseplot/issues
{chemparseplot-1.10.0 → chemparseplot-1.10.1}/_version.py RENAMED
@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
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  commit_id: str | None
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  __commit_id__: str | None
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- __version__ = version = '1.10.0'
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- __version_tuple__ = version_tuple = (1, 10, 0)
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+ __version__ = version = '1.10.1'
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+ __version_tuple__ = version_tuple = (1, 10, 1)
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  __commit_id__ = commit_id = None
{chemparseplot-1.10.0 → chemparseplot-1.10.1}/chemparseplot/plot/neb.py RENAMED
@@ -624,7 +624,12 @@ def plot_structure_strip(
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  ax.set_ylim(0, ax_h_px)
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  per_col_px = ax_w_px / max(n_cols, 1)
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- label_band_px = label_fontsize * fig.dpi / 72 * 1.8
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+ # The band must hold the tallest label: multiline labels previously
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+ # overflowed a fixed 1.8-line reservation into the structure images.
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+ max_label_lines = max(
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+ (str(lbl).count("\n") + 1 for lbl in labels), default=1
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+ ) if labels else 1
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+ label_band_px = label_fontsize * fig.dpi / 72 * (0.9 + 1.35 * max_label_lines)
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  top_padding_px = 6.0
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  bottom_padding_px = 6.0
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  row_gap_px = 10.0
{chemparseplot-1.10.0 → chemparseplot-1.10.1}/LICENSE RENAMED
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{chemparseplot-1.10.0 → chemparseplot-1.10.1}/readme.md RENAMED
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