finalcif 150__tar.gz → 152__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 (167) hide show
  1. finalcif-152/.ruff.toml +69 -0
  2. {finalcif-150 → finalcif-152}/PKG-INFO +7 -7
  3. finalcif-152/finalcif/__init__.py +2 -0
  4. {finalcif-150 → finalcif-152}/finalcif/appwindow.py +154 -148
  5. {finalcif-150 → finalcif-152}/finalcif/cif/checkcif/checkcif.py +10 -11
  6. {finalcif-150 → finalcif-152}/finalcif/cif/cif_dict_foo.py +5 -5
  7. {finalcif-150 → finalcif-152}/finalcif/cif/cif_file_io.py +42 -42
  8. {finalcif-150 → finalcif-152}/finalcif/cif/cod/deposit.py +40 -37
  9. {finalcif-150 → finalcif-152}/finalcif/cif/cod/deposit_check.py +3 -5
  10. {finalcif-150 → finalcif-152}/finalcif/cif/cod/deposition_list.py +13 -6
  11. {finalcif-150 → finalcif-152}/finalcif/cif/cod/doi.py +9 -11
  12. {finalcif-150 → finalcif-152}/finalcif/cif/cod/upload.py +1 -1
  13. {finalcif-150 → finalcif-152}/finalcif/cif/cod/website_parser.py +2 -3
  14. {finalcif-150 → finalcif-152}/finalcif/cif/hkl.py +10 -6
  15. {finalcif-150 → finalcif-152}/finalcif/cif/reference.py +5 -6
  16. {finalcif-150 → finalcif-152}/finalcif/cif/text.py +75 -75
  17. {finalcif-150 → finalcif-152}/finalcif/ciforder/order.py +23 -19
  18. finalcif-152/finalcif/ciforder/order_ui.py +140 -0
  19. {finalcif-150 → finalcif-152}/finalcif/datafiles/bruker_data.py +3 -3
  20. {finalcif-150 → finalcif-152}/finalcif/datafiles/bruker_frame.py +5 -5
  21. {finalcif-150 → finalcif-152}/finalcif/datafiles/ccdc_mail.py +6 -6
  22. {finalcif-150 → finalcif-152}/finalcif/datafiles/data.py +1 -1
  23. {finalcif-150 → finalcif-152}/finalcif/datafiles/p4p_reader.py +4 -5
  24. {finalcif-150 → finalcif-152}/finalcif/datafiles/sadabs.py +9 -9
  25. {finalcif-150 → finalcif-152}/finalcif/datafiles/saint.py +13 -13
  26. {finalcif-150 → finalcif-152}/finalcif/datafiles/shelx_lst.py +1 -1
  27. {finalcif-150 → finalcif-152}/finalcif/datafiles/utils.py +4 -4
  28. {finalcif-150 → finalcif-152}/finalcif/displaymol/molecule2D.py +42 -50
  29. {finalcif-150 → finalcif-152}/finalcif/displaymol/sdm.py +28 -29
  30. {finalcif-150 → finalcif-152}/finalcif/displaymol/vtk_molecule.py +14 -12
  31. {finalcif-150 → finalcif-152}/finalcif/equip_property/author_loop_templates.py +46 -23
  32. {finalcif-150 → finalcif-152}/finalcif/equip_property/equipment.py +9 -9
  33. {finalcif-150 → finalcif-152}/finalcif/equip_property/properties.py +17 -21
  34. {finalcif-150 → finalcif-152}/finalcif/equip_property/tools.py +6 -8
  35. {finalcif-150 → finalcif-152}/finalcif/finalcif_start.py +5 -6
  36. {finalcif-150 → finalcif-152}/finalcif/gui/block_combobox.py +4 -4
  37. {finalcif-150 → finalcif-152}/finalcif/gui/combobox.py +17 -16
  38. {finalcif-150 → finalcif-152}/finalcif/gui/custom_classes.py +34 -32
  39. {finalcif-150 → finalcif-152}/finalcif/gui/dialogs.py +33 -31
  40. {finalcif-150 → finalcif-152}/finalcif/gui/edit_button.py +4 -4
  41. {finalcif-150 → finalcif-152}/finalcif/gui/equipmenttable.py +6 -6
  42. {finalcif-150 → finalcif-152}/finalcif/gui/file_editor.py +17 -16
  43. finalcif-152/finalcif/gui/finalcif_gui_ui.py +2905 -0
  44. {finalcif-150 → finalcif-152}/finalcif/gui/finalcif_gui_ui.ui +229 -208
  45. {finalcif-150 → finalcif-152}/finalcif/gui/import_selector.py +7 -8
  46. finalcif-152/finalcif/gui/import_selector_ui.py +106 -0
  47. {finalcif-150 → finalcif-152}/finalcif/gui/loop_creator.py +4 -5
  48. finalcif-152/finalcif/gui/loop_creator_ui.py +122 -0
  49. {finalcif-150 → finalcif-152}/finalcif/gui/loops.py +55 -53
  50. {finalcif-150 → finalcif-152}/finalcif/gui/mainstackwidget.py +1 -1
  51. {finalcif-150 → finalcif-152}/finalcif/gui/new_key_dialog.py +8 -7
  52. finalcif-152/finalcif/gui/new_key_dialog_ui.py +80 -0
  53. {finalcif-150 → finalcif-152}/finalcif/gui/plaintextedit.py +43 -39
  54. {finalcif-150 → finalcif-152}/finalcif/gui/playground.py +8 -8
  55. {finalcif-150 → finalcif-152}/finalcif/gui/propertytable.py +3 -3
  56. {finalcif-150 → finalcif-152}/finalcif/gui/spell_check_edit.py +19 -21
  57. finalcif-152/finalcif/gui/text_templates_ui.py +187 -0
  58. {finalcif-150 → finalcif-152}/finalcif/gui/text_value_editor.py +12 -13
  59. {finalcif-150 → finalcif-152}/finalcif/gui/validators.py +8 -9
  60. {finalcif-150 → finalcif-152}/finalcif/gui/vrf_classes.py +29 -29
  61. {finalcif-150 → finalcif-152}/finalcif/report/archive_report.py +1 -1
  62. finalcif-152/finalcif/report/gui/mainwindow.py +108 -0
  63. {finalcif-150 → finalcif-152}/finalcif/report/references.py +12 -12
  64. {finalcif-150 → finalcif-152}/finalcif/report/report_text.py +4 -9
  65. {finalcif-150 → finalcif-152}/finalcif/report/symm.py +5 -5
  66. {finalcif-150 → finalcif-152}/finalcif/report/tables.py +10 -13
  67. {finalcif-150 → finalcif-152}/finalcif/report/templated_report.py +51 -47
  68. {finalcif-150 → finalcif-152}/finalcif/template/templates.py +11 -11
  69. {finalcif-150 → finalcif-152}/finalcif/template/xsl/convert.py +1 -3
  70. {finalcif-150 → finalcif-152}/finalcif/tools/download.py +8 -9
  71. {finalcif-150 → finalcif-152}/finalcif/tools/dsrmath.py +34 -46
  72. {finalcif-150 → finalcif-152}/finalcif/tools/misc.py +30 -32
  73. {finalcif-150 → finalcif-152}/finalcif/tools/platon.py +6 -6
  74. {finalcif-150 → finalcif-152}/finalcif/tools/pupdate.py +1 -1
  75. {finalcif-150 → finalcif-152}/finalcif/tools/settings.py +19 -15
  76. {finalcif-150 → finalcif-152}/finalcif/tools/shred.py +8 -9
  77. {finalcif-150 → finalcif-152}/finalcif/tools/space_groups.py +24 -29
  78. {finalcif-150 → finalcif-152}/finalcif/tools/statusbar.py +6 -6
  79. {finalcif-150 → finalcif-152}/finalcif/tools/sumformula.py +7 -7
  80. {finalcif-150 → finalcif-152}/pyproject.toml +40 -5
  81. {finalcif-150 → finalcif-152}/requirements.txt +1 -4
  82. {finalcif-150 → finalcif-152}/requirements_devel.txt +3 -1
  83. finalcif-152/uv.lock +1130 -0
  84. finalcif-150/finalcif/__init__.py +0 -2
  85. finalcif-150/finalcif/ciforder/order_ui.py +0 -103
  86. finalcif-150/finalcif/gui/finalcif_gui_ui.py +0 -2240
  87. finalcif-150/finalcif/gui/import_selector_ui.py +0 -85
  88. finalcif-150/finalcif/gui/loop_creator_ui.py +0 -89
  89. finalcif-150/finalcif/gui/new_key_dialog_ui.py +0 -65
  90. finalcif-150/finalcif/gui/text_templates_ui.py +0 -149
  91. finalcif-150/finalcif/report/gui/mainwindow.py +0 -91
  92. {finalcif-150 → finalcif-152}/.gitattributes +0 -0
  93. {finalcif-150 → finalcif-152}/.gitignore +0 -0
  94. {finalcif-150 → finalcif-152}/.run/Make Documentation MAC.run.xml +0 -0
  95. {finalcif-150 → finalcif-152}/.run/compile_ui_files.run.xml +0 -0
  96. {finalcif-150 → finalcif-152}/.run/make documentation Windows.run.xml +0 -0
  97. {finalcif-150 → finalcif-152}/CODE_OF_CONDUCT.md +0 -0
  98. {finalcif-150 → finalcif-152}/CONTRIBUTING.md +0 -0
  99. {finalcif-150 → finalcif-152}/Finalcif_installer_win.spec +0 -0
  100. {finalcif-150 → finalcif-152}/Finalcif_linux_onefile.spec +0 -0
  101. {finalcif-150 → finalcif-152}/Finalcif_mac.spec +0 -0
  102. {finalcif-150 → finalcif-152}/Hydrogen_solution_type.cif +0 -0
  103. {finalcif-150 → finalcif-152}/LICENSE +0 -0
  104. {finalcif-150 → finalcif-152}/README.md +0 -0
  105. {finalcif-150 → finalcif-152}/finalcif/app_path.py +0 -0
  106. {finalcif-150 → finalcif-152}/finalcif/cif/__init__.py +0 -0
  107. {finalcif-150 → finalcif-152}/finalcif/cif/all_cif_dicts.py +0 -0
  108. {finalcif-150 → finalcif-152}/finalcif/cif/atoms.py +0 -0
  109. {finalcif-150 → finalcif-152}/finalcif/cif/checkcif/__init__.py +0 -0
  110. {finalcif-150 → finalcif-152}/finalcif/cif/cif_order.py +0 -0
  111. {finalcif-150 → finalcif-152}/finalcif/cif/cod/__init__.py +0 -0
  112. {finalcif-150 → finalcif-152}/finalcif/cif/core_dict.py +0 -0
  113. {finalcif-150 → finalcif-152}/finalcif/cif/modulation_dict.py +0 -0
  114. {finalcif-150 → finalcif-152}/finalcif/cif/powder_dict.py +0 -0
  115. {finalcif-150 → finalcif-152}/finalcif/cif/restraints_dict.py +0 -0
  116. {finalcif-150 → finalcif-152}/finalcif/cif/twin_dict.py +0 -0
  117. {finalcif-150 → finalcif-152}/finalcif/ciforder/__init__.py +0 -0
  118. {finalcif-150 → finalcif-152}/finalcif/ciforder/order_ui.ui +0 -0
  119. {finalcif-150 → finalcif-152}/finalcif/datafiles/__init__.py +0 -0
  120. {finalcif-150 → finalcif-152}/finalcif/displaymol/__init__.py +0 -0
  121. {finalcif-150 → finalcif-152}/finalcif/equip_property/__init__.py +0 -0
  122. {finalcif-150 → finalcif-152}/finalcif/gui/__init__.py +0 -0
  123. {finalcif-150 → finalcif-152}/finalcif/gui/import_selector_ui.ui +0 -0
  124. {finalcif-150 → finalcif-152}/finalcif/gui/loop_creator_ui.ui +0 -0
  125. {finalcif-150 → finalcif-152}/finalcif/gui/mixins.py +0 -0
  126. {finalcif-150 → finalcif-152}/finalcif/gui/new_key_dialog_ui.ui +0 -0
  127. {finalcif-150 → finalcif-152}/finalcif/gui/text_templates_ui.ui +0 -0
  128. {finalcif-150 → finalcif-152}/finalcif/icon/__init__.py +0 -0
  129. {finalcif-150 → finalcif-152}/finalcif/icon/finalcif.png +0 -0
  130. {finalcif-150 → finalcif-152}/finalcif/icon/finalcif2.ico +0 -0
  131. {finalcif-150 → finalcif-152}/finalcif/icon/finalcif2.png +0 -0
  132. {finalcif-150 → finalcif-152}/finalcif/icon/multitable.ico +0 -0
  133. {finalcif-150 → finalcif-152}/finalcif/icon/multitable.png +0 -0
  134. {finalcif-150 → finalcif-152}/finalcif/icon/multitable.xcf +0 -0
  135. {finalcif-150 → finalcif-152}/finalcif/report/__init__.py +0 -0
  136. {finalcif-150 → finalcif-152}/finalcif/report/gui/__init__.py +0 -0
  137. {finalcif-150 → finalcif-152}/finalcif/report/gui/mainwindow.ui +0 -0
  138. {finalcif-150 → finalcif-152}/finalcif/report/mtools.py +0 -0
  139. {finalcif-150 → finalcif-152}/finalcif/template/__init__.py +0 -0
  140. {finalcif-150 → finalcif-152}/finalcif/template/bootstrap/bootstrap.min.css +0 -0
  141. {finalcif-150 → finalcif-152}/finalcif/template/machines/D8_VENTURE.cif +0 -0
  142. {finalcif-150 → finalcif-152}/finalcif/template/mathml2omml.xsl +0 -0
  143. {finalcif-150 → finalcif-152}/finalcif/template/report.tmpl +0 -0
  144. {finalcif-150 → finalcif-152}/finalcif/template/report_default.docx +0 -0
  145. {finalcif-150 → finalcif-152}/finalcif/template/template1.docx +0 -0
  146. {finalcif-150 → finalcif-152}/finalcif/template/template_for_multitable.docx +0 -0
  147. {finalcif-150 → finalcif-152}/finalcif/template/template_text.docx +0 -0
  148. {finalcif-150 → finalcif-152}/finalcif/template/template_without_text.docx +0 -0
  149. {finalcif-150 → finalcif-152}/finalcif/template/xsl/xmltohtml.xsl +0 -0
  150. {finalcif-150 → finalcif-152}/finalcif/tools/__init__.py +0 -0
  151. {finalcif-150 → finalcif-152}/finalcif/tools/chemparse.py +0 -0
  152. {finalcif-150 → finalcif-152}/finalcif/tools/options.py +0 -0
  153. {finalcif-150 → finalcif-152}/finalcif/tools/spgr_format.py +0 -0
  154. {finalcif-150 → finalcif-152}/finalcif.exe +0 -0
  155. {finalcif-150 → finalcif-152}/install_requirements +0 -0
  156. {finalcif-150 → finalcif-152}/install_requirements.bat +0 -0
  157. {finalcif-150 → finalcif-152}/requirements_doku.txt +0 -0
  158. {finalcif-150 → finalcif-152}/run_finalcif +0 -0
  159. {finalcif-150 → finalcif-152}/run_finalcif.bat +0 -0
  160. {finalcif-150 → finalcif-152}/screenshots/finalcif_checkcif.png +0 -0
  161. {finalcif-150 → finalcif-152}/screenshots/finalcif_details.png +0 -0
  162. {finalcif-150 → finalcif-152}/screenshots/finalcif_loops.png +0 -0
  163. {finalcif-150 → finalcif-152}/screenshots/finalcif_loops2.png +0 -0
  164. {finalcif-150 → finalcif-152}/screenshots/finalcif_main.png +0 -0
  165. {finalcif-150 → finalcif-152}/screenshots/finalcif_report.png +0 -0
  166. {finalcif-150 → finalcif-152}/screenshots/finalcif_responses.png +0 -0
  167. {finalcif-150 → finalcif-152}/update.exe +0 -0
@@ -0,0 +1,69 @@
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+ # Exclude a variety of commonly ignored directories.
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+ exclude = [
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+ ".bzr",
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+ ".direnv",
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+ ".eggs",
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+ ".git",
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+ ".git-rewrite",
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+ ".hg",
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+ ".mypy_cache",
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+ ".nox",
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+ ".pants.d",
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+ ".pytype",
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+ ".ruff_cache",
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+ ".svn",
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+ ".tox",
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+ ".venv",
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+ "__pypackages__",
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+ "_build",
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+ "buck-out",
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+ "build",
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+ "dist",
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+ "node_modules",
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+ "venv",
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+ ".vs",
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+ "CMakeFiles",
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+ "x64",
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+ "CVS",
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+ ]
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+
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+ # Same as Black.
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+ line-length = 120
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+
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+ # Assume Python 3.11
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+ target-version = "py312"
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+
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+ [lint]
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+
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+ per-file-ignores = { }
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+
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+ # Allow unused variables when underscore-prefixed.
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+ dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
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+
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+ # Enable the pycodestyle (`E`) and Pyflakes (`F`) rules by default.
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+ # Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
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+ # McCabe complexity (`C901`) by default.
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+ select = ["E", "F", "B", "UP", "ANN", "A", "C4", "DTZ", "NPY", "PL", "FURB", "RUF",
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+ #"D"
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+ ]
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+
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+ # Never enforce `E501` (line length violations).
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+ ignore = ["E501", "F401", "E401", "B904", "E402", "C901",
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+ "PLR0912", "PLR0915", "PLR0913", "ANN201", "ANN201", "ANN204", "ANN001", "ANN002",
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+ "D102", "D103", "D205", "D212", "PLR2004", "PLW2901", "DTZ005", "DTZ006", "UP015",
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+ "RUF012", "DTZ001",
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+ ]
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+
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+ # Avoid trying to fix flake8-bugbear (`B`) violations.
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+ unfixable = ["B", "F401"]
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+
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+ # Allow autofix for all enabled rules (when `--fix`) is provided.
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+ fixable = ["ALL", "F541"]
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+
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+ [lint.pydocstyle]
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+ convention = "google"
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+
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+ [format]
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+ # Like Black, indent with spaces, rather than tabs.
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+ indent-style = "space"
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+ docstring-code-format = false
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: finalcif
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- Version: 150
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+ Version: 152
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  Summary: CIF file editor
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  Project-URL: Homepage, https://dkratzert.de/finalcif.html
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  Project-URL: Bug Tracker, https://github.com/dkratzert/FinalCif/issues
@@ -16,18 +16,18 @@ Requires-Dist: certifi
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  Requires-Dist: chardet
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  Requires-Dist: crossrefapi
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  Requires-Dist: docxtpl
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- Requires-Dist: gemmi<0.7.0
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+ Requires-Dist: gemmi
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+ Requires-Dist: hatchling>=1.27.0
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  Requires-Dist: html2text
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  Requires-Dist: lxml
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  Requires-Dist: numpy
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  Requires-Dist: pefile
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  Requires-Dist: pybind11
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  Requires-Dist: pyenchant
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- Requires-Dist: pyqt5-sip~=12.12
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- Requires-Dist: pyqt5-stubs~=5.15
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- Requires-Dist: pyqt5~=5.15
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- Requires-Dist: pyqtwebengine~=5.15
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- Requires-Dist: python-docx~=1.0
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+ Requires-Dist: pyqt5
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+ Requires-Dist: pyqt5-qt5==5.15.2
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+ Requires-Dist: pyside6<6.9
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+ Requires-Dist: python-docx
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  Requires-Dist: qtawesome
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  Requires-Dist: qtpy
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  Requires-Dist: requests
@@ -0,0 +1,2 @@
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+
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+ VERSION = 152