easydiffraction 0.16.0__tar.gz → 0.18.0__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 (1076) hide show
  1. easydiffraction-0.18.0/.codecov.yml +31 -0
  2. easydiffraction-0.18.0/.codefactorignore +15 -0
  3. easydiffraction-0.18.0/.copier-answers.yml +26 -0
  4. easydiffraction-0.18.0/.github/actions/setup-pixi/action.yml +44 -0
  5. easydiffraction-0.18.0/.github/workflows/coverage.yml +70 -0
  6. easydiffraction-0.18.0/.github/workflows/dashboard.yml +115 -0
  7. easydiffraction-0.18.0/.github/workflows/docs.yml +194 -0
  8. easydiffraction-0.18.0/.github/workflows/issues-labels.yml +40 -0
  9. easydiffraction-0.18.0/.github/workflows/pr-labels.yml +45 -0
  10. easydiffraction-0.18.0/.github/workflows/release-pr.yml +55 -0
  11. easydiffraction-0.18.0/.github/workflows/test.yml +321 -0
  12. easydiffraction-0.18.0/.github/workflows/tutorial-tests.yml +64 -0
  13. easydiffraction-0.18.0/.gitignore +61 -0
  14. easydiffraction-0.18.0/.prettierignore +41 -0
  15. easydiffraction-0.18.0/CONTRIBUTING.md +452 -0
  16. easydiffraction-0.18.0/PKG-INFO +134 -0
  17. easydiffraction-0.18.0/THIRD_PARTY_LICENSES.md +25 -0
  18. easydiffraction-0.18.0/docs/dev/adrs/accepted/analysis-cif-fit-state.md +286 -0
  19. easydiffraction-0.18.0/docs/dev/adrs/accepted/category-owner-sections.md +208 -0
  20. easydiffraction-0.18.0/docs/dev/adrs/accepted/category-parameter-access.md +44 -0
  21. easydiffraction-0.18.0/docs/dev/adrs/accepted/crysview-structure-visualization/crysview-threejs-demo.html +855 -0
  22. easydiffraction-0.18.0/docs/dev/adrs/accepted/crysview-structure-visualization.md +742 -0
  23. easydiffraction-0.18.0/docs/dev/adrs/accepted/development-docs-structure.md +66 -0
  24. easydiffraction-0.18.0/docs/dev/adrs/accepted/display-ux.md +186 -0
  25. easydiffraction-0.18.0/docs/dev/adrs/accepted/enum-backed-closed-values.md +34 -0
  26. easydiffraction-0.18.0/docs/dev/adrs/accepted/factory-contracts.md +44 -0
  27. easydiffraction-0.18.0/docs/dev/adrs/accepted/factory-tag-naming.md +48 -0
  28. easydiffraction-0.18.0/docs/dev/adrs/accepted/fit-mode-categories.md +803 -0
  29. easydiffraction-0.18.0/docs/dev/adrs/accepted/fit-results-display-naming.md +336 -0
  30. easydiffraction-0.18.0/docs/dev/adrs/accepted/free-flag-cif-encoding.md +39 -0
  31. easydiffraction-0.18.0/docs/dev/adrs/accepted/guarded-public-properties.md +44 -0
  32. easydiffraction-0.18.0/docs/dev/adrs/accepted/help-discoverability.md +65 -0
  33. easydiffraction-0.18.0/docs/dev/adrs/accepted/immutable-experiment-type.md +35 -0
  34. easydiffraction-0.18.0/docs/dev/adrs/accepted/iucr-cif-tag-alignment.md +1164 -0
  35. easydiffraction-0.18.0/docs/dev/adrs/accepted/lint-complexity-thresholds.md +33 -0
  36. easydiffraction-0.18.0/docs/dev/adrs/accepted/loop-category-key-identity.md +163 -0
  37. easydiffraction-0.18.0/docs/dev/adrs/accepted/minimizer-category-consolidation.md +496 -0
  38. easydiffraction-0.18.0/docs/dev/adrs/accepted/minimizer-input-output-split.md +433 -0
  39. easydiffraction-0.18.0/docs/dev/adrs/accepted/notebook-generation.md +34 -0
  40. easydiffraction-0.18.0/docs/dev/adrs/accepted/parameter-correlation-persistence.md +104 -0
  41. easydiffraction-0.18.0/docs/dev/adrs/accepted/pattern-display-unification.md +92 -0
  42. easydiffraction-0.18.0/docs/dev/adrs/accepted/plotting-docs-performance.md +466 -0
  43. easydiffraction-0.18.0/docs/dev/adrs/accepted/project-facade-and-persistence.md +104 -0
  44. easydiffraction-0.18.0/docs/dev/adrs/accepted/project-summary-rendering.md +2162 -0
  45. easydiffraction-0.18.0/docs/dev/adrs/accepted/property-docstring-template.md +39 -0
  46. easydiffraction-0.18.0/docs/dev/adrs/accepted/python-cif-category-correspondence.md +382 -0
  47. easydiffraction-0.18.0/docs/dev/adrs/accepted/runtime-fit-results.md +43 -0
  48. easydiffraction-0.18.0/docs/dev/adrs/accepted/selector-families.md +57 -0
  49. easydiffraction-0.18.0/docs/dev/adrs/accepted/space-group-database/space_groups_overrides.yaml +11 -0
  50. easydiffraction-0.18.0/docs/dev/adrs/accepted/space-group-database.md +576 -0
  51. easydiffraction-0.18.0/docs/dev/adrs/accepted/string-paths-and-live-descriptors.md +45 -0
  52. easydiffraction-0.18.0/docs/dev/adrs/accepted/switchable-category-api.md +65 -0
  53. easydiffraction-0.18.0/docs/dev/adrs/accepted/switchable-category-owned-selectors.md +1055 -0
  54. easydiffraction-0.18.0/docs/dev/adrs/accepted/test-strategy.md +41 -0
  55. easydiffraction-0.18.0/docs/dev/adrs/accepted/type-neutral-adp-parameters.md +42 -0
  56. easydiffraction-0.18.0/docs/dev/adrs/accepted/undo-fit.md +320 -0
  57. easydiffraction-0.18.0/docs/dev/adrs/accepted/value-selector-discovery.md +223 -0
  58. easydiffraction-0.18.0/docs/dev/adrs/accepted/wyckoff-letter-detection.md +742 -0
  59. easydiffraction-0.18.0/docs/dev/adrs/index.md +60 -0
  60. easydiffraction-0.18.0/docs/dev/adrs/suggestions/background-auto-estimate.md +532 -0
  61. easydiffraction-0.18.0/docs/dev/adrs/suggestions/cif-numeric-precision.md +129 -0
  62. easydiffraction-0.18.0/docs/dev/adrs/suggestions/documentation-ci-build.md +189 -0
  63. easydiffraction-0.18.0/docs/dev/adrs/suggestions/fit-output-files-and-data-exports.md +172 -0
  64. easydiffraction-0.18.0/docs/dev/adrs/suggestions/parameter-posterior-summary.md +345 -0
  65. easydiffraction-0.18.0/docs/dev/benchmarking/20260519-103251_darwin-arm64_py314_tutorial-benchmarks.csv +24 -0
  66. easydiffraction-0.18.0/docs/dev/benchmarking/20260519-103500_darwin-arm64_py314_tutorial-benchmarks.csv +24 -0
  67. easydiffraction-0.18.0/docs/dev/benchmarking/20260519-121524_darwin-arm64_py314_tutorial-benchmarks.csv +24 -0
  68. easydiffraction-0.18.0/docs/dev/benchmarking/20260525-231754_darwin-arm64_py314_tutorial-benchmarks.csv +26 -0
  69. easydiffraction-0.18.0/docs/dev/benchmarking/20260526-000646_darwin-arm64_py314_tutorial-benchmarks.csv +26 -0
  70. easydiffraction-0.18.0/docs/dev/benchmarking/20260531-230149_darwin-arm64_py314_tutorial-benchmarks.csv +26 -0
  71. easydiffraction-0.18.0/docs/dev/index.md +29 -0
  72. easydiffraction-0.18.0/docs/dev/issues/closed.md +217 -0
  73. easydiffraction-0.18.0/docs/dev/issues/open.md +1982 -0
  74. easydiffraction-0.18.0/docs/dev/package-structure/full.md +710 -0
  75. easydiffraction-0.18.0/docs/dev/package-structure/short.md +357 -0
  76. easydiffraction-0.18.0/docs/dev/plans/background-auto-estimate.md +276 -0
  77. easydiffraction-0.18.0/docs/dev/plans/pattern-display-unification.md +151 -0
  78. easydiffraction-0.18.0/docs/dev/plans/plotting-docs-performance.md +370 -0
  79. easydiffraction-0.18.0/docs/dev/plans/python-cif-category-correspondence.md +104 -0
  80. easydiffraction-0.18.0/docs/dev/plans/space-group-database.md +524 -0
  81. easydiffraction-0.18.0/docs/dev/plans/wyckoff-letter-detection.md +556 -0
  82. easydiffraction-0.18.0/docs/docs/api-reference/index.md +26 -0
  83. easydiffraction-0.18.0/docs/docs/api-reference/report.md +1 -0
  84. easydiffraction-0.18.0/docs/docs/assets/javascripts/ed-figures.js +401 -0
  85. easydiffraction-0.18.0/docs/docs/assets/javascripts/extra.js +240 -0
  86. easydiffraction-0.18.0/docs/docs/assets/javascripts/vendor/plotly/LICENSES.md +13 -0
  87. easydiffraction-0.18.0/docs/docs/assets/javascripts/vendor/plotly/plotly-cartesian.min.js +146 -0
  88. easydiffraction-0.18.0/docs/docs/assets/stylesheets/extra.css +511 -0
  89. easydiffraction-0.18.0/docs/docs/cli/index.md +184 -0
  90. easydiffraction-0.18.0/docs/docs/index.md +27 -0
  91. easydiffraction-0.18.0/docs/docs/installation-and-setup/index.md +300 -0
  92. easydiffraction-0.18.0/docs/docs/quick-reference/index.md +440 -0
  93. easydiffraction-0.18.0/docs/docs/tutorials/ed-1.ipynb +320 -0
  94. easydiffraction-0.18.0/docs/docs/tutorials/ed-1.py +123 -0
  95. easydiffraction-0.18.0/docs/docs/tutorials/ed-10.ipynb +293 -0
  96. easydiffraction-0.18.0/docs/docs/tutorials/ed-10.py +109 -0
  97. easydiffraction-0.18.0/docs/docs/tutorials/ed-11.ipynb +323 -0
  98. easydiffraction-0.18.0/docs/docs/tutorials/ed-11.py +120 -0
  99. easydiffraction-0.18.0/docs/docs/tutorials/ed-12.ipynb +363 -0
  100. easydiffraction-0.18.0/docs/docs/tutorials/ed-12.py +139 -0
  101. easydiffraction-0.18.0/docs/docs/tutorials/ed-13.ipynb +2698 -0
  102. easydiffraction-0.18.0/docs/docs/tutorials/ed-13.py +1522 -0
  103. easydiffraction-0.18.0/docs/docs/tutorials/ed-14.ipynb +550 -0
  104. easydiffraction-0.18.0/docs/docs/tutorials/ed-14.py +203 -0
  105. easydiffraction-0.18.0/docs/docs/tutorials/ed-15.ipynb +457 -0
  106. easydiffraction-0.18.0/docs/docs/tutorials/ed-15.py +148 -0
  107. easydiffraction-0.18.0/docs/docs/tutorials/ed-16.ipynb +650 -0
  108. easydiffraction-0.18.0/docs/docs/tutorials/ed-16.py +262 -0
  109. easydiffraction-0.18.0/docs/docs/tutorials/ed-17.ipynb +883 -0
  110. easydiffraction-0.18.0/docs/docs/tutorials/ed-17.py +405 -0
  111. easydiffraction-0.18.0/docs/docs/tutorials/ed-18.ipynb +213 -0
  112. easydiffraction-0.18.0/docs/docs/tutorials/ed-18.py +67 -0
  113. easydiffraction-0.18.0/docs/docs/tutorials/ed-2.ipynb +565 -0
  114. easydiffraction-0.18.0/docs/docs/tutorials/ed-2.py +237 -0
  115. easydiffraction-0.18.0/docs/docs/tutorials/ed-20.ipynb +833 -0
  116. easydiffraction-0.18.0/docs/docs/tutorials/ed-20.py +386 -0
  117. easydiffraction-0.18.0/docs/docs/tutorials/ed-21.ipynb +783 -0
  118. easydiffraction-0.18.0/docs/docs/tutorials/ed-21.py +364 -0
  119. easydiffraction-0.18.0/docs/docs/tutorials/ed-22.ipynb +635 -0
  120. easydiffraction-0.18.0/docs/docs/tutorials/ed-22.py +278 -0
  121. easydiffraction-0.18.0/docs/docs/tutorials/ed-23.ipynb +290 -0
  122. easydiffraction-0.18.0/docs/docs/tutorials/ed-23.py +110 -0
  123. easydiffraction-0.18.0/docs/docs/tutorials/ed-24.ipynb +277 -0
  124. easydiffraction-0.18.0/docs/docs/tutorials/ed-24.py +102 -0
  125. easydiffraction-0.18.0/docs/docs/tutorials/ed-25.ipynb +769 -0
  126. easydiffraction-0.18.0/docs/docs/tutorials/ed-25.py +357 -0
  127. easydiffraction-0.18.0/docs/docs/tutorials/ed-26.ipynb +376 -0
  128. easydiffraction-0.18.0/docs/docs/tutorials/ed-26.py +151 -0
  129. easydiffraction-0.18.0/docs/docs/tutorials/ed-3.ipynb +1730 -0
  130. easydiffraction-0.18.0/docs/docs/tutorials/ed-3.py +696 -0
  131. easydiffraction-0.18.0/docs/docs/tutorials/ed-4.ipynb +744 -0
  132. easydiffraction-0.18.0/docs/docs/tutorials/ed-4.py +328 -0
  133. easydiffraction-0.18.0/docs/docs/tutorials/ed-5.ipynb +669 -0
  134. easydiffraction-0.18.0/docs/docs/tutorials/ed-5.py +298 -0
  135. easydiffraction-0.18.0/docs/docs/tutorials/ed-6.ipynb +862 -0
  136. easydiffraction-0.18.0/docs/docs/tutorials/ed-6.py +352 -0
  137. easydiffraction-0.18.0/docs/docs/tutorials/ed-7.ipynb +958 -0
  138. easydiffraction-0.18.0/docs/docs/tutorials/ed-7.py +364 -0
  139. easydiffraction-0.18.0/docs/docs/tutorials/ed-8.ipynb +745 -0
  140. easydiffraction-0.18.0/docs/docs/tutorials/ed-8.py +368 -0
  141. easydiffraction-0.18.0/docs/docs/tutorials/ed-9.ipynb +727 -0
  142. easydiffraction-0.18.0/docs/docs/tutorials/ed-9.py +312 -0
  143. easydiffraction-0.18.0/docs/docs/tutorials/index.json +177 -0
  144. easydiffraction-0.18.0/docs/docs/tutorials/index.md +150 -0
  145. easydiffraction-0.18.0/docs/docs/user-guide/analysis-workflow/analysis.md +435 -0
  146. easydiffraction-0.18.0/docs/docs/user-guide/analysis-workflow/experiment.md +599 -0
  147. easydiffraction-0.18.0/docs/docs/user-guide/analysis-workflow/index.md +36 -0
  148. easydiffraction-0.18.0/docs/docs/user-guide/analysis-workflow/model.md +299 -0
  149. easydiffraction-0.18.0/docs/docs/user-guide/analysis-workflow/project.md +293 -0
  150. easydiffraction-0.18.0/docs/docs/user-guide/analysis-workflow/report.md +116 -0
  151. easydiffraction-0.18.0/docs/docs/user-guide/concept.md +119 -0
  152. easydiffraction-0.18.0/docs/docs/user-guide/data-format.md +237 -0
  153. easydiffraction-0.18.0/docs/docs/user-guide/first-steps.md +189 -0
  154. easydiffraction-0.18.0/docs/docs/user-guide/index.md +24 -0
  155. easydiffraction-0.18.0/docs/docs/user-guide/parameters/expt_type.md +33 -0
  156. easydiffraction-0.18.0/docs/docs/user-guide/parameters/instrument.md +57 -0
  157. easydiffraction-0.18.0/docs/docs/user-guide/parameters/peak.md +69 -0
  158. easydiffraction-0.18.0/docs/docs/user-guide/parameters.md +292 -0
  159. easydiffraction-0.18.0/docs/mkdocs.yml +262 -0
  160. easydiffraction-0.18.0/docs/overrides/main.html +61 -0
  161. easydiffraction-0.18.0/pixi.lock +12863 -0
  162. easydiffraction-0.18.0/pixi.toml +337 -0
  163. easydiffraction-0.18.0/pyproject.toml +434 -0
  164. easydiffraction-0.18.0/src/easydiffraction/__init__.py +22 -0
  165. easydiffraction-0.18.0/src/easydiffraction/__main__.py +288 -0
  166. easydiffraction-0.18.0/src/easydiffraction/analysis/__init__.py +41 -0
  167. easydiffraction-0.18.0/src/easydiffraction/analysis/analysis.py +2995 -0
  168. easydiffraction-0.18.0/src/easydiffraction/analysis/calculators/crysfml.py +376 -0
  169. easydiffraction-0.18.0/src/easydiffraction/analysis/calculators/cryspy.py +1239 -0
  170. easydiffraction-0.18.0/src/easydiffraction/analysis/calculators/pdffit.py +177 -0
  171. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/__init__.py +35 -0
  172. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/aliases/default.py +149 -0
  173. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/constraints/default.py +194 -0
  174. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_parameter_correlations/__init__.py +12 -0
  175. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_parameter_correlations/default.py +179 -0
  176. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_parameter_correlations/factory.py +17 -0
  177. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_parameters/__init__.py +6 -0
  178. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_parameters/default.py +428 -0
  179. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_parameters/factory.py +17 -0
  180. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_result/__init__.py +7 -0
  181. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_result/base.py +162 -0
  182. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_result/bayesian.py +277 -0
  183. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_result/default.py +9 -0
  184. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_result/factory.py +17 -0
  185. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fit_result/lsq.py +592 -0
  186. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fitting_mode/__init__.py +8 -0
  187. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fitting_mode/default.py +57 -0
  188. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/fitting_mode/factory.py +17 -0
  189. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/joint_fit/__init__.py +8 -0
  190. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/joint_fit/default.py +100 -0
  191. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/joint_fit/factory.py +17 -0
  192. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/__init__.py +19 -0
  193. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/base.py +101 -0
  194. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/bayesian_base.py +229 -0
  195. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/bumps.py +28 -0
  196. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/bumps_amoeba.py +28 -0
  197. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/bumps_de.py +28 -0
  198. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/bumps_dream.py +44 -0
  199. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/bumps_lm.py +28 -0
  200. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/dfols.py +28 -0
  201. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/emcee.py +128 -0
  202. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/factory.py +18 -0
  203. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/lmfit.py +28 -0
  204. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/lmfit_least_squares.py +28 -0
  205. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/lmfit_leastsq.py +28 -0
  206. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/minimizer/lsq_base.py +58 -0
  207. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/sequential_fit/__init__.py +7 -0
  208. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/sequential_fit/default.py +139 -0
  209. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/sequential_fit/factory.py +17 -0
  210. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/sequential_fit_extract/__init__.py +14 -0
  211. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/sequential_fit_extract/default.py +174 -0
  212. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/sequential_fit_extract/factory.py +17 -0
  213. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/software/__init__.py +9 -0
  214. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/software/base.py +82 -0
  215. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/software/default.py +85 -0
  216. easydiffraction-0.18.0/src/easydiffraction/analysis/categories/software/factory.py +17 -0
  217. easydiffraction-0.18.0/src/easydiffraction/analysis/enums.py +74 -0
  218. easydiffraction-0.18.0/src/easydiffraction/analysis/fit_helpers/__init__.py +8 -0
  219. easydiffraction-0.18.0/src/easydiffraction/analysis/fit_helpers/_diagnostics.py +174 -0
  220. easydiffraction-0.18.0/src/easydiffraction/analysis/fit_helpers/bayesian.py +786 -0
  221. easydiffraction-0.18.0/src/easydiffraction/analysis/fit_helpers/reporting.py +298 -0
  222. easydiffraction-0.18.0/src/easydiffraction/analysis/fit_helpers/tracking.py +756 -0
  223. easydiffraction-0.18.0/src/easydiffraction/analysis/fitting.py +426 -0
  224. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/__init__.py +14 -0
  225. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/base.py +456 -0
  226. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/bumps.py +481 -0
  227. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/bumps_dream.py +1028 -0
  228. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/emcee.py +1271 -0
  229. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/emcee_defaults.py +26 -0
  230. easydiffraction-0.18.0/src/easydiffraction/analysis/minimizers/enums.py +73 -0
  231. easydiffraction-0.18.0/src/easydiffraction/analysis/sequential.py +1335 -0
  232. easydiffraction-0.18.0/src/easydiffraction/core/__init__.py +8 -0
  233. easydiffraction-0.18.0/src/easydiffraction/core/category.py +271 -0
  234. easydiffraction-0.18.0/src/easydiffraction/core/category_owner.py +76 -0
  235. easydiffraction-0.18.0/src/easydiffraction/core/collection.py +183 -0
  236. easydiffraction-0.18.0/src/easydiffraction/core/datablock.py +136 -0
  237. easydiffraction-0.18.0/src/easydiffraction/core/display_handler.py +30 -0
  238. easydiffraction-0.18.0/src/easydiffraction/core/errors.py +13 -0
  239. easydiffraction-0.18.0/src/easydiffraction/core/guard.py +269 -0
  240. easydiffraction-0.18.0/src/easydiffraction/core/identity.py +85 -0
  241. easydiffraction-0.18.0/src/easydiffraction/core/posterior.py +45 -0
  242. easydiffraction-0.18.0/src/easydiffraction/core/singleton.py +138 -0
  243. easydiffraction-0.18.0/src/easydiffraction/core/switchable.py +104 -0
  244. easydiffraction-0.18.0/src/easydiffraction/core/units_vocabulary.py +69 -0
  245. easydiffraction-0.18.0/src/easydiffraction/core/validation.py +383 -0
  246. easydiffraction-0.18.0/src/easydiffraction/core/variable.py +837 -0
  247. easydiffraction-0.18.0/src/easydiffraction/crystallography/__init__.py +6 -0
  248. easydiffraction-0.18.0/src/easydiffraction/crystallography/crystallography.py +1122 -0
  249. easydiffraction-0.18.0/src/easydiffraction/crystallography/space_groups.json.gz +0 -0
  250. easydiffraction-0.18.0/src/easydiffraction/crystallography/space_groups.py +36 -0
  251. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/background/base.py +74 -0
  252. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/background/chebyshev.py +186 -0
  253. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/background/line_segment.py +204 -0
  254. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/calculator/__init__.py +10 -0
  255. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/calculator/default.py +101 -0
  256. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/calculator/factory.py +17 -0
  257. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py +777 -0
  258. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/data/total_pd.py +404 -0
  259. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/diffrn/default.py +167 -0
  260. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py +188 -0
  261. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/experiment_type/default.py +153 -0
  262. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/extinction/base.py +57 -0
  263. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/extinction/becker_coppens.py +142 -0
  264. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/instrument/base.py +27 -0
  265. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/instrument/cwl.py +140 -0
  266. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/instrument/tof.py +210 -0
  267. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/linked_crystal/default.py +104 -0
  268. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/linked_phases/default.py +108 -0
  269. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/peak/base.py +90 -0
  270. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py +378 -0
  271. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py +622 -0
  272. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/peak/total_mixins.py +213 -0
  273. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/refln/__init__.py +12 -0
  274. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/refln/bragg_pd.py +327 -0
  275. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/refln/bragg_sc.py +527 -0
  276. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories/refln/factory.py +39 -0
  277. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/collection.py +155 -0
  278. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/item/base.py +802 -0
  279. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +196 -0
  280. easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/item/factory.py +270 -0
  281. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py +278 -0
  282. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py +866 -0
  283. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/cell/default.py +280 -0
  284. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/geom/__init__.py +4 -0
  285. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/geom/default.py +72 -0
  286. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/geom/factory.py +17 -0
  287. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/space_group/default.py +199 -0
  288. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/space_group_wyckoff/__init__.py +9 -0
  289. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/space_group_wyckoff/default.py +226 -0
  290. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories/space_group_wyckoff/factory.py +19 -0
  291. easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/item/base.py +263 -0
  292. easydiffraction-0.18.0/src/easydiffraction/display/plotters/ascii.py +344 -0
  293. easydiffraction-0.18.0/src/easydiffraction/display/plotters/base.py +375 -0
  294. easydiffraction-0.18.0/src/easydiffraction/display/plotters/plotly.py +3031 -0
  295. easydiffraction-0.18.0/src/easydiffraction/display/plotting.py +6036 -0
  296. easydiffraction-0.18.0/src/easydiffraction/display/progress.py +769 -0
  297. easydiffraction-0.18.0/src/easydiffraction/display/structure/__init__.py +11 -0
  298. easydiffraction-0.18.0/src/easydiffraction/display/structure/assets/LICENSES.md +60 -0
  299. easydiffraction-0.18.0/src/easydiffraction/display/structure/assets/__init__.py +5 -0
  300. easydiffraction-0.18.0/src/easydiffraction/display/structure/assets/colors.py +82 -0
  301. easydiffraction-0.18.0/src/easydiffraction/display/structure/assets/elements.py +253 -0
  302. easydiffraction-0.18.0/src/easydiffraction/display/structure/assets/radii.py +44 -0
  303. easydiffraction-0.18.0/src/easydiffraction/display/structure/builder.py +585 -0
  304. easydiffraction-0.18.0/src/easydiffraction/display/structure/enums.py +97 -0
  305. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/__init__.py +10 -0
  306. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/ascii.py +313 -0
  307. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/base.py +60 -0
  308. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/raster.py +883 -0
  309. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/threejs.py +242 -0
  310. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/vendor/threejs/CSS2DRenderer.js +215 -0
  311. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/vendor/threejs/LICENSES.md +15 -0
  312. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/vendor/threejs/OrbitControls.js +1417 -0
  313. easydiffraction-0.18.0/src/easydiffraction/display/structure/renderers/vendor/threejs/three.module.js +53044 -0
  314. easydiffraction-0.18.0/src/easydiffraction/display/structure/scene.py +155 -0
  315. easydiffraction-0.18.0/src/easydiffraction/display/structure/templates/structure.html.j2 +759 -0
  316. easydiffraction-0.18.0/src/easydiffraction/display/structure/viewing.py +74 -0
  317. easydiffraction-0.18.0/src/easydiffraction/display/tablers/base.py +162 -0
  318. easydiffraction-0.18.0/src/easydiffraction/display/tablers/pandas.py +217 -0
  319. easydiffraction-0.18.0/src/easydiffraction/display/tablers/rich.py +185 -0
  320. easydiffraction-0.18.0/src/easydiffraction/display/tables.py +172 -0
  321. easydiffraction-0.18.0/src/easydiffraction/display/theme.py +136 -0
  322. easydiffraction-0.18.0/src/easydiffraction/io/ascii.py +271 -0
  323. easydiffraction-0.18.0/src/easydiffraction/io/cif/handler.py +42 -0
  324. easydiffraction-0.18.0/src/easydiffraction/io/cif/iucr_transformers.py +447 -0
  325. easydiffraction-0.18.0/src/easydiffraction/io/cif/iucr_writer.py +1396 -0
  326. easydiffraction-0.18.0/src/easydiffraction/io/cif/parse.py +70 -0
  327. easydiffraction-0.18.0/src/easydiffraction/io/cif/serialize.py +1222 -0
  328. easydiffraction-0.18.0/src/easydiffraction/io/results_sidecar.py +454 -0
  329. easydiffraction-0.18.0/src/easydiffraction/project/categories/info/__init__.py +8 -0
  330. easydiffraction-0.18.0/src/easydiffraction/project/categories/info/default.py +188 -0
  331. easydiffraction-0.18.0/src/easydiffraction/project/categories/info/factory.py +17 -0
  332. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_plot/__init__.py +8 -0
  333. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_plot/default.py +100 -0
  334. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_plot/factory.py +17 -0
  335. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_structure/__init__.py +10 -0
  336. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_structure/default.py +98 -0
  337. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_structure/factory.py +17 -0
  338. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_table/__init__.py +8 -0
  339. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_table/default.py +97 -0
  340. easydiffraction-0.18.0/src/easydiffraction/project/categories/rendering_table/factory.py +17 -0
  341. easydiffraction-0.18.0/src/easydiffraction/project/categories/report/__init__.py +8 -0
  342. easydiffraction-0.18.0/src/easydiffraction/project/categories/report/default.py +306 -0
  343. easydiffraction-0.18.0/src/easydiffraction/project/categories/report/factory.py +17 -0
  344. easydiffraction-0.18.0/src/easydiffraction/project/categories/structure_style/__init__.py +8 -0
  345. easydiffraction-0.18.0/src/easydiffraction/project/categories/structure_style/default.py +105 -0
  346. easydiffraction-0.18.0/src/easydiffraction/project/categories/structure_style/factory.py +17 -0
  347. easydiffraction-0.18.0/src/easydiffraction/project/categories/structure_view/__init__.py +8 -0
  348. easydiffraction-0.18.0/src/easydiffraction/project/categories/structure_view/default.py +191 -0
  349. easydiffraction-0.18.0/src/easydiffraction/project/categories/structure_view/factory.py +17 -0
  350. easydiffraction-0.18.0/src/easydiffraction/project/categories/verbosity/__init__.py +8 -0
  351. easydiffraction-0.18.0/src/easydiffraction/project/categories/verbosity/default.py +48 -0
  352. easydiffraction-0.18.0/src/easydiffraction/project/categories/verbosity/factory.py +17 -0
  353. easydiffraction-0.18.0/src/easydiffraction/project/display.py +955 -0
  354. easydiffraction-0.18.0/src/easydiffraction/project/project.py +689 -0
  355. easydiffraction-0.18.0/src/easydiffraction/project/project_config.py +97 -0
  356. easydiffraction-0.18.0/src/easydiffraction/project/project_info.py +9 -0
  357. easydiffraction-0.18.0/src/easydiffraction/report/__init__.py +15 -0
  358. easydiffraction-0.18.0/src/easydiffraction/report/data_context.py +1233 -0
  359. easydiffraction-0.18.0/src/easydiffraction/report/enums.py +16 -0
  360. easydiffraction-0.18.0/src/easydiffraction/report/fit_plot.py +329 -0
  361. easydiffraction-0.18.0/src/easydiffraction/report/html_renderer.py +371 -0
  362. easydiffraction-0.18.0/src/easydiffraction/report/pdf_compiler.py +257 -0
  363. easydiffraction-0.18.0/src/easydiffraction/report/style.py +56 -0
  364. easydiffraction-0.18.0/src/easydiffraction/report/templates/base.j2 +26 -0
  365. easydiffraction-0.18.0/src/easydiffraction/report/templates/html/report.html.j2 +266 -0
  366. easydiffraction-0.18.0/src/easydiffraction/report/templates/html/style.css +262 -0
  367. easydiffraction-0.18.0/src/easydiffraction/report/templates/html/vendor/LICENSES.md +221 -0
  368. easydiffraction-0.18.0/src/easydiffraction/report/templates/html/vendor/mathjax-tex-mml-chtml.js +1 -0
  369. easydiffraction-0.18.0/src/easydiffraction/report/templates/tex/figure.tex.j2 +94 -0
  370. easydiffraction-0.18.0/src/easydiffraction/report/templates/tex/figure_sc.tex.j2 +42 -0
  371. easydiffraction-0.18.0/src/easydiffraction/report/templates/tex/report.tex.j2 +296 -0
  372. easydiffraction-0.18.0/src/easydiffraction/report/tex_renderer.py +950 -0
  373. easydiffraction-0.18.0/src/easydiffraction/utils/enums.py +42 -0
  374. easydiffraction-0.18.0/src/easydiffraction/utils/environment.py +316 -0
  375. easydiffraction-0.18.0/src/easydiffraction/utils/logging.py +808 -0
  376. easydiffraction-0.18.0/src/easydiffraction/utils/matplotlib_config.py +36 -0
  377. easydiffraction-0.18.0/src/easydiffraction/utils/utils.py +1104 -0
  378. easydiffraction-0.18.0/tests/functional/test_adp_switching.py +242 -0
  379. easydiffraction-0.18.0/tests/functional/test_fitting_workflow.py +189 -0
  380. easydiffraction-0.18.0/tests/functional/test_project_lifecycle.py +118 -0
  381. easydiffraction-0.18.0/tests/functional/test_structure_workflow.py +239 -0
  382. easydiffraction-0.18.0/tests/functional/test_switchable_categories.py +65 -0
  383. easydiffraction-0.18.0/tests/functional/test_wyckoff_tutorial_corpus.py +166 -0
  384. easydiffraction-0.18.0/tests/integration/fitting/conftest.py +90 -0
  385. easydiffraction-0.18.0/tests/integration/fitting/test_analysis_and_fit_category_support.py +269 -0
  386. easydiffraction-0.18.0/tests/integration/fitting/test_analysis_display.py +76 -0
  387. easydiffraction-0.18.0/tests/integration/fitting/test_aniso_adp_fitting.py +106 -0
  388. easydiffraction-0.18.0/tests/integration/fitting/test_bayesian_dream.py +198 -0
  389. easydiffraction-0.18.0/tests/integration/fitting/test_bayesian_helper_support.py +693 -0
  390. easydiffraction-0.18.0/tests/integration/fitting/test_bayesian_tracker_and_base.py +518 -0
  391. easydiffraction-0.18.0/tests/integration/fitting/test_bumps_dream_support.py +711 -0
  392. easydiffraction-0.18.0/tests/integration/fitting/test_cli_entrypoints.py +182 -0
  393. easydiffraction-0.18.0/tests/integration/fitting/test_emcee.py +122 -0
  394. easydiffraction-0.18.0/tests/integration/fitting/test_exploration_help.py +170 -0
  395. easydiffraction-0.18.0/tests/integration/fitting/test_multi.py +236 -0
  396. easydiffraction-0.18.0/tests/integration/fitting/test_pair-distribution-function.py +190 -0
  397. easydiffraction-0.18.0/tests/integration/fitting/test_plotting.py +14 -0
  398. easydiffraction-0.18.0/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py +550 -0
  399. easydiffraction-0.18.0/tests/integration/fitting/test_powder-diffraction_joint-fit.py +323 -0
  400. easydiffraction-0.18.0/tests/integration/fitting/test_powder-diffraction_time-of-flight.py +225 -0
  401. easydiffraction-0.18.0/tests/integration/fitting/test_project_load.py +251 -0
  402. easydiffraction-0.18.0/tests/integration/fitting/test_sequential.py +398 -0
  403. easydiffraction-0.18.0/tests/integration/fitting/test_summary_report.py +17 -0
  404. easydiffraction-0.18.0/tests/integration/fitting/test_switch-calculator.py +76 -0
  405. easydiffraction-0.18.0/tests/integration/scipp-analysis/dream/conftest.py +61 -0
  406. easydiffraction-0.18.0/tests/integration/scipp-analysis/dream/test_package_import.py +48 -0
  407. easydiffraction-0.18.0/tests/tutorials/analysis_cif_reader.py +265 -0
  408. easydiffraction-0.18.0/tests/tutorials/baseline.json +266 -0
  409. easydiffraction-0.18.0/tests/tutorials/conftest.py +15 -0
  410. easydiffraction-0.18.0/tests/tutorials/generate_baseline.py +127 -0
  411. easydiffraction-0.18.0/tests/tutorials/test_tutorial_outputs.py +107 -0
  412. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py +209 -0
  413. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/fit_result/test_base.py +50 -0
  414. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/fit_result/test_bayesian.py +94 -0
  415. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/fit_result/test_factory.py +37 -0
  416. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/fit_result/test_lsq.py +171 -0
  417. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/fitting_mode/test_default.py +63 -0
  418. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/fitting_mode/test_factory.py +23 -0
  419. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_base.py +19 -0
  420. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_bayesian_base.py +88 -0
  421. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_bumps.py +16 -0
  422. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_bumps_amoeba.py +18 -0
  423. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_bumps_de.py +16 -0
  424. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_bumps_dream.py +18 -0
  425. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_bumps_lm.py +16 -0
  426. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_dfols.py +16 -0
  427. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_emcee.py +145 -0
  428. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_factory.py +32 -0
  429. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_lmfit.py +16 -0
  430. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_lmfit_least_squares.py +18 -0
  431. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_lmfit_leastsq.py +18 -0
  432. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/minimizer/test_lsq_base.py +35 -0
  433. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/sequential_fit/test_default.py +35 -0
  434. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/sequential_fit/test_factory.py +24 -0
  435. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/sequential_fit_extract/test_default.py +66 -0
  436. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/sequential_fit_extract/test_factory.py +32 -0
  437. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/software/test_base.py +22 -0
  438. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/software/test_default.py +24 -0
  439. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/software/test_factory.py +25 -0
  440. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/test_constraints.py +63 -0
  441. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/test_fit_parameter_correlations.py +17 -0
  442. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/test_fit_parameters.py +85 -0
  443. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/test_fit_result.py +13 -0
  444. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/test_fit_state.py +193 -0
  445. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/categories/test_joint_fit_experiments.py +17 -0
  446. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/fit_helpers/test__diagnostics.py +108 -0
  447. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/fit_helpers/test_bayesian.py +425 -0
  448. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/fit_helpers/test_reporting.py +140 -0
  449. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/fit_helpers/test_tracking.py +205 -0
  450. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_base.py +292 -0
  451. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_bumps.py +548 -0
  452. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_bumps_dream.py +384 -0
  453. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_dfols.py +69 -0
  454. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_emcee.py +429 -0
  455. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_emcee_defaults.py +20 -0
  456. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_enums.py +39 -0
  457. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_factory.py +87 -0
  458. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/minimizers/test_lmfit.py +114 -0
  459. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/test_analysis.py +851 -0
  460. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/test_analysis_access_params.py +472 -0
  461. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/test_analysis_coverage.py +310 -0
  462. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/test_enums.py +36 -0
  463. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/test_fitting.py +299 -0
  464. easydiffraction-0.18.0/tests/unit/easydiffraction/analysis/test_sequential.py +734 -0
  465. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_category.py +253 -0
  466. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_category_owner.py +134 -0
  467. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_datablock.py +194 -0
  468. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_display_handler.py +28 -0
  469. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_errors.py +14 -0
  470. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_guard.py +99 -0
  471. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_parameters.py +283 -0
  472. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_posterior.py +26 -0
  473. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_switchable.py +130 -0
  474. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_units_vocabulary.py +52 -0
  475. easydiffraction-0.18.0/tests/unit/easydiffraction/core/test_variable_posterior.py +37 -0
  476. easydiffraction-0.18.0/tests/unit/easydiffraction/crystallography/test_crystallography.py +25 -0
  477. easydiffraction-0.18.0/tests/unit/easydiffraction/crystallography/test_crystallography_coverage.py +156 -0
  478. easydiffraction-0.18.0/tests/unit/easydiffraction/crystallography/test_crystallography_wyckoff.py +201 -0
  479. easydiffraction-0.18.0/tests/unit/easydiffraction/crystallography/test_space_groups.py +129 -0
  480. easydiffraction-0.18.0/tests/unit/easydiffraction/crystallography/test_space_groups_coverage.py +85 -0
  481. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/calculator/test_default.py +101 -0
  482. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/calculator/test_factory.py +27 -0
  483. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_bragg_pd.py +169 -0
  484. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_total_pd.py +116 -0
  485. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_base.py +48 -0
  486. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl_mixins.py +34 -0
  487. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/refln/test_bragg_sc.py +129 -0
  488. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/categories/refln/test_factory.py +71 -0
  489. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py +268 -0
  490. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/item/test_base_coverage.py +155 -0
  491. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_pd.py +250 -0
  492. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc_coverage.py +145 -0
  493. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/experiment/item/test_factory.py +59 -0
  494. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/categories/geom/test_default.py +250 -0
  495. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/categories/geom/test_factory.py +112 -0
  496. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py +419 -0
  497. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/categories/test_space_group.py +34 -0
  498. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/categories/test_space_group_wyckoff.py +136 -0
  499. easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/item/test_base_coverage.py +99 -0
  500. easydiffraction-0.18.0/tests/unit/easydiffraction/display/plotters/test_ascii.py +325 -0
  501. easydiffraction-0.18.0/tests/unit/easydiffraction/display/plotters/test_plotly.py +1362 -0
  502. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/assets/test_colors.py +196 -0
  503. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/assets/test_elements.py +221 -0
  504. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/assets/test_radii.py +174 -0
  505. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/renderers/test_ascii.py +547 -0
  506. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/renderers/test_base.py +199 -0
  507. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/renderers/test_raster.py +441 -0
  508. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/renderers/test_threejs.py +813 -0
  509. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/test_builder.py +688 -0
  510. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/test_enums.py +162 -0
  511. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/test_scene.py +511 -0
  512. easydiffraction-0.18.0/tests/unit/easydiffraction/display/structure/test_viewing.py +296 -0
  513. easydiffraction-0.18.0/tests/unit/easydiffraction/display/tablers/test_base.py +67 -0
  514. easydiffraction-0.18.0/tests/unit/easydiffraction/display/tablers/test_pandas.py +95 -0
  515. easydiffraction-0.18.0/tests/unit/easydiffraction/display/tablers/test_rich.py +44 -0
  516. easydiffraction-0.18.0/tests/unit/easydiffraction/display/test_plotting.py +2563 -0
  517. easydiffraction-0.18.0/tests/unit/easydiffraction/display/test_plotting_coverage.py +573 -0
  518. easydiffraction-0.18.0/tests/unit/easydiffraction/display/test_progress.py +315 -0
  519. easydiffraction-0.18.0/tests/unit/easydiffraction/display/test_tables.py +90 -0
  520. easydiffraction-0.18.0/tests/unit/easydiffraction/display/test_theme.py +46 -0
  521. easydiffraction-0.18.0/tests/unit/easydiffraction/io/cif/test_handler.py +36 -0
  522. easydiffraction-0.18.0/tests/unit/easydiffraction/io/cif/test_iucr_transformers.py +202 -0
  523. easydiffraction-0.18.0/tests/unit/easydiffraction/io/cif/test_iucr_writer.py +532 -0
  524. easydiffraction-0.18.0/tests/unit/easydiffraction/io/cif/test_serialize.py +219 -0
  525. easydiffraction-0.18.0/tests/unit/easydiffraction/io/cif/test_serialize_category_owner_baseline.py +139 -0
  526. easydiffraction-0.18.0/tests/unit/easydiffraction/io/cif/test_serialize_more.py +209 -0
  527. easydiffraction-0.18.0/tests/unit/easydiffraction/io/test_ascii.py +298 -0
  528. easydiffraction-0.18.0/tests/unit/easydiffraction/io/test_results_sidecar.py +205 -0
  529. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/info/test_default.py +63 -0
  530. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/info/test_factory.py +32 -0
  531. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/rendering_plot/test_default.py +114 -0
  532. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/rendering_plot/test_factory.py +23 -0
  533. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/rendering_structure/test_default.py +394 -0
  534. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/rendering_structure/test_factory.py +113 -0
  535. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/rendering_table/test_default.py +70 -0
  536. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/rendering_table/test_factory.py +23 -0
  537. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/report/test_default.py +103 -0
  538. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/report/test_factory.py +25 -0
  539. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/structure_style/test_default.py +387 -0
  540. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/structure_style/test_factory.py +334 -0
  541. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/structure_view/test_default.py +359 -0
  542. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/structure_view/test_factory.py +113 -0
  543. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/verbosity/test_default.py +44 -0
  544. easydiffraction-0.18.0/tests/unit/easydiffraction/project/categories/verbosity/test_factory.py +25 -0
  545. easydiffraction-0.18.0/tests/unit/easydiffraction/project/test_display.py +795 -0
  546. easydiffraction-0.18.0/tests/unit/easydiffraction/project/test_project.py +208 -0
  547. easydiffraction-0.18.0/tests/unit/easydiffraction/project/test_project_config.py +164 -0
  548. easydiffraction-0.18.0/tests/unit/easydiffraction/project/test_project_load.py +321 -0
  549. easydiffraction-0.18.0/tests/unit/easydiffraction/project/test_project_load_and_summary_wrap.py +25 -0
  550. easydiffraction-0.18.0/tests/unit/easydiffraction/project/test_project_save.py +119 -0
  551. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_data_context.py +502 -0
  552. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_enums.py +15 -0
  553. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_fit_plot.py +114 -0
  554. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_html_renderer.py +386 -0
  555. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_pdf_compiler.py +151 -0
  556. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_style.py +18 -0
  557. easydiffraction-0.18.0/tests/unit/easydiffraction/report/test_tex_renderer.py +476 -0
  558. easydiffraction-0.18.0/tests/unit/easydiffraction/test___main__.py +397 -0
  559. easydiffraction-0.18.0/tests/unit/easydiffraction/utils/test_environment.py +165 -0
  560. easydiffraction-0.18.0/tests/unit/easydiffraction/utils/test_matplotlib_config.py +49 -0
  561. easydiffraction-0.18.0/tests/unit/easydiffraction/utils/test_utils.py +474 -0
  562. easydiffraction-0.18.0/tests/unit/easydiffraction/utils/test_utils_coverage.py +509 -0
  563. easydiffraction-0.18.0/tests/unit/test_benchmark_tutorials.py +131 -0
  564. easydiffraction-0.18.0/tests/unit/tools/test_bump_vendored_js.py +63 -0
  565. easydiffraction-0.18.0/tools/benchmark_tutorials.py +362 -0
  566. easydiffraction-0.18.0/tools/bump_vendored_js.py +270 -0
  567. easydiffraction-0.18.0/tools/check_packaged_db.py +88 -0
  568. easydiffraction-0.18.0/tools/clean_tutorial_projects.py +42 -0
  569. easydiffraction-0.18.0/tools/generate_package_docs.py +172 -0
  570. easydiffraction-0.18.0/tools/param_consistency.py +680 -0
  571. easydiffraction-0.18.0/tools/sync_docs_vendored_js.py +52 -0
  572. easydiffraction-0.18.0/tools/test_structure_check.py +200 -0
  573. easydiffraction-0.18.0/tools/tweak_notebooks.py +178 -0
  574. easydiffraction-0.16.0/.codefactorignore +0 -13
  575. easydiffraction-0.16.0/.copier-answers.yml +0 -26
  576. easydiffraction-0.16.0/.github/actions/setup-pixi/action.yml +0 -44
  577. easydiffraction-0.16.0/.github/copilot-instructions.md +0 -193
  578. easydiffraction-0.16.0/.github/workflows/coverage.yml +0 -96
  579. easydiffraction-0.16.0/.github/workflows/dashboard.yml +0 -111
  580. easydiffraction-0.16.0/.github/workflows/docs.yml +0 -184
  581. easydiffraction-0.16.0/.github/workflows/issues-labels.yml +0 -51
  582. easydiffraction-0.16.0/.github/workflows/pr-labels.yml +0 -56
  583. easydiffraction-0.16.0/.github/workflows/release-pr.yml +0 -55
  584. easydiffraction-0.16.0/.github/workflows/test.yml +0 -321
  585. easydiffraction-0.16.0/.github/workflows/tutorial-tests.yml +0 -64
  586. easydiffraction-0.16.0/.gitignore +0 -52
  587. easydiffraction-0.16.0/.prettierignore +0 -32
  588. easydiffraction-0.16.0/CONTRIBUTING.md +0 -446
  589. easydiffraction-0.16.0/PKG-INFO +0 -136
  590. easydiffraction-0.16.0/codecov.yml +0 -13
  591. easydiffraction-0.16.0/docs/architecture/package-structure-full.md +0 -425
  592. easydiffraction-0.16.0/docs/architecture/package-structure-short.md +0 -224
  593. easydiffraction-0.16.0/docs/dev/adp_implementation.md +0 -321
  594. easydiffraction-0.16.0/docs/dev/architecture.md +0 -1442
  595. easydiffraction-0.16.0/docs/dev/cryspy-dwf-bug.md +0 -126
  596. easydiffraction-0.16.0/docs/dev/issues_closed.md +0 -135
  597. easydiffraction-0.16.0/docs/dev/issues_open.md +0 -1548
  598. easydiffraction-0.16.0/docs/dev/package-structure-full.md +0 -412
  599. easydiffraction-0.16.0/docs/dev/package-structure-short.md +0 -220
  600. easydiffraction-0.16.0/docs/dev/plan_powder-chart-y-range.md +0 -138
  601. easydiffraction-0.16.0/docs/docs/api-reference/index.md +0 -26
  602. easydiffraction-0.16.0/docs/docs/api-reference/summary.md +0 -1
  603. easydiffraction-0.16.0/docs/docs/assets/javascripts/extra.js +0 -27
  604. easydiffraction-0.16.0/docs/docs/assets/stylesheets/extra.css +0 -359
  605. easydiffraction-0.16.0/docs/docs/cli/index.md +0 -90
  606. easydiffraction-0.16.0/docs/docs/index.md +0 -24
  607. easydiffraction-0.16.0/docs/docs/installation-and-setup/index.md +0 -297
  608. easydiffraction-0.16.0/docs/docs/tutorials/ed-1.ipynb +0 -283
  609. easydiffraction-0.16.0/docs/docs/tutorials/ed-1.py +0 -110
  610. easydiffraction-0.16.0/docs/docs/tutorials/ed-10.ipynb +0 -242
  611. easydiffraction-0.16.0/docs/docs/tutorials/ed-10.py +0 -92
  612. easydiffraction-0.16.0/docs/docs/tutorials/ed-11.ipynb +0 -273
  613. easydiffraction-0.16.0/docs/docs/tutorials/ed-11.py +0 -104
  614. easydiffraction-0.16.0/docs/docs/tutorials/ed-12.ipynb +0 -313
  615. easydiffraction-0.16.0/docs/docs/tutorials/ed-12.py +0 -123
  616. easydiffraction-0.16.0/docs/docs/tutorials/ed-13.ipynb +0 -2675
  617. easydiffraction-0.16.0/docs/docs/tutorials/ed-13.py +0 -1516
  618. easydiffraction-0.16.0/docs/docs/tutorials/ed-14.ipynb +0 -451
  619. easydiffraction-0.16.0/docs/docs/tutorials/ed-14.py +0 -159
  620. easydiffraction-0.16.0/docs/docs/tutorials/ed-15.ipynb +0 -410
  621. easydiffraction-0.16.0/docs/docs/tutorials/ed-15.py +0 -132
  622. easydiffraction-0.16.0/docs/docs/tutorials/ed-16.ipynb +0 -615
  623. easydiffraction-0.16.0/docs/docs/tutorials/ed-16.py +0 -251
  624. easydiffraction-0.16.0/docs/docs/tutorials/ed-17.ipynb +0 -828
  625. easydiffraction-0.16.0/docs/docs/tutorials/ed-17.py +0 -406
  626. easydiffraction-0.16.0/docs/docs/tutorials/ed-18.ipynb +0 -180
  627. easydiffraction-0.16.0/docs/docs/tutorials/ed-18.py +0 -56
  628. easydiffraction-0.16.0/docs/docs/tutorials/ed-2.ipynb +0 -533
  629. easydiffraction-0.16.0/docs/docs/tutorials/ed-2.py +0 -229
  630. easydiffraction-0.16.0/docs/docs/tutorials/ed-20.ipynb +0 -816
  631. easydiffraction-0.16.0/docs/docs/tutorials/ed-20.py +0 -381
  632. easydiffraction-0.16.0/docs/docs/tutorials/ed-3.ipynb +0 -1654
  633. easydiffraction-0.16.0/docs/docs/tutorials/ed-3.py +0 -655
  634. easydiffraction-0.16.0/docs/docs/tutorials/ed-4.ipynb +0 -713
  635. easydiffraction-0.16.0/docs/docs/tutorials/ed-4.py +0 -321
  636. easydiffraction-0.16.0/docs/docs/tutorials/ed-5.ipynb +0 -664
  637. easydiffraction-0.16.0/docs/docs/tutorials/ed-5.py +0 -300
  638. easydiffraction-0.16.0/docs/docs/tutorials/ed-6.ipynb +0 -848
  639. easydiffraction-0.16.0/docs/docs/tutorials/ed-6.py +0 -350
  640. easydiffraction-0.16.0/docs/docs/tutorials/ed-7.ipynb +0 -922
  641. easydiffraction-0.16.0/docs/docs/tutorials/ed-7.py +0 -352
  642. easydiffraction-0.16.0/docs/docs/tutorials/ed-8.ipynb +0 -732
  643. easydiffraction-0.16.0/docs/docs/tutorials/ed-8.py +0 -367
  644. easydiffraction-0.16.0/docs/docs/tutorials/ed-9.ipynb +0 -695
  645. easydiffraction-0.16.0/docs/docs/tutorials/ed-9.py +0 -304
  646. easydiffraction-0.16.0/docs/docs/tutorials/index.json +0 -135
  647. easydiffraction-0.16.0/docs/docs/tutorials/index.md +0 -107
  648. easydiffraction-0.16.0/docs/docs/user-guide/analysis-workflow/analysis.md +0 -376
  649. easydiffraction-0.16.0/docs/docs/user-guide/analysis-workflow/experiment.md +0 -612
  650. easydiffraction-0.16.0/docs/docs/user-guide/analysis-workflow/index.md +0 -37
  651. easydiffraction-0.16.0/docs/docs/user-guide/analysis-workflow/model.md +0 -232
  652. easydiffraction-0.16.0/docs/docs/user-guide/analysis-workflow/project.md +0 -271
  653. easydiffraction-0.16.0/docs/docs/user-guide/analysis-workflow/summary.md +0 -60
  654. easydiffraction-0.16.0/docs/docs/user-guide/concept.md +0 -102
  655. easydiffraction-0.16.0/docs/docs/user-guide/data-format.md +0 -235
  656. easydiffraction-0.16.0/docs/docs/user-guide/first-steps.md +0 -190
  657. easydiffraction-0.16.0/docs/docs/user-guide/index.md +0 -24
  658. easydiffraction-0.16.0/docs/docs/user-guide/parameters/expt_type.md +0 -30
  659. easydiffraction-0.16.0/docs/docs/user-guide/parameters/instrument.md +0 -87
  660. easydiffraction-0.16.0/docs/docs/user-guide/parameters/peak.md +0 -30
  661. easydiffraction-0.16.0/docs/docs/user-guide/parameters.md +0 -292
  662. easydiffraction-0.16.0/docs/mkdocs.yml +0 -233
  663. easydiffraction-0.16.0/docs/overrides/main.html +0 -39
  664. easydiffraction-0.16.0/pixi.lock +0 -12092
  665. easydiffraction-0.16.0/pixi.toml +0 -294
  666. easydiffraction-0.16.0/pyproject.toml +0 -414
  667. easydiffraction-0.16.0/src/easydiffraction/__init__.py +0 -18
  668. easydiffraction-0.16.0/src/easydiffraction/__main__.py +0 -110
  669. easydiffraction-0.16.0/src/easydiffraction/analysis/__init__.py +0 -2
  670. easydiffraction-0.16.0/src/easydiffraction/analysis/analysis.py +0 -885
  671. easydiffraction-0.16.0/src/easydiffraction/analysis/calculators/crysfml.py +0 -352
  672. easydiffraction-0.16.0/src/easydiffraction/analysis/calculators/cryspy.py +0 -1233
  673. easydiffraction-0.16.0/src/easydiffraction/analysis/calculators/pdffit.py +0 -169
  674. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/aliases/default.py +0 -143
  675. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/constraints/default.py +0 -134
  676. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/fit/__init__.py +0 -6
  677. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/fit/default.py +0 -200
  678. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/fit/enums.py +0 -30
  679. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/fit/factory.py +0 -17
  680. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/joint_fit_experiments/__init__.py +0 -5
  681. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/joint_fit_experiments/default.py +0 -100
  682. easydiffraction-0.16.0/src/easydiffraction/analysis/categories/joint_fit_experiments/factory.py +0 -17
  683. easydiffraction-0.16.0/src/easydiffraction/analysis/fit_helpers/reporting.py +0 -250
  684. easydiffraction-0.16.0/src/easydiffraction/analysis/fit_helpers/tracking.py +0 -290
  685. easydiffraction-0.16.0/src/easydiffraction/analysis/fitting.py +0 -242
  686. easydiffraction-0.16.0/src/easydiffraction/analysis/minimizers/__init__.py +0 -11
  687. easydiffraction-0.16.0/src/easydiffraction/analysis/minimizers/base.py +0 -311
  688. easydiffraction-0.16.0/src/easydiffraction/analysis/minimizers/bumps.py +0 -266
  689. easydiffraction-0.16.0/src/easydiffraction/analysis/minimizers/enums.py +0 -51
  690. easydiffraction-0.16.0/src/easydiffraction/analysis/sequential.py +0 -886
  691. easydiffraction-0.16.0/src/easydiffraction/core/category.py +0 -258
  692. easydiffraction-0.16.0/src/easydiffraction/core/collection.py +0 -170
  693. easydiffraction-0.16.0/src/easydiffraction/core/datablock.py +0 -203
  694. easydiffraction-0.16.0/src/easydiffraction/core/guard.py +0 -238
  695. easydiffraction-0.16.0/src/easydiffraction/core/identity.py +0 -78
  696. easydiffraction-0.16.0/src/easydiffraction/core/singleton.py +0 -139
  697. easydiffraction-0.16.0/src/easydiffraction/core/validation.py +0 -342
  698. easydiffraction-0.16.0/src/easydiffraction/core/variable.py +0 -509
  699. easydiffraction-0.16.0/src/easydiffraction/crystallography/crystallography.py +0 -651
  700. easydiffraction-0.16.0/src/easydiffraction/crystallography/space_groups.pkl.gz +0 -0
  701. easydiffraction-0.16.0/src/easydiffraction/crystallography/space_groups.py +0 -98
  702. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/background/base.py +0 -22
  703. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/background/chebyshev.py +0 -186
  704. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/background/line_segment.py +0 -191
  705. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/calculation/__init__.py +0 -8
  706. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/calculation/default.py +0 -106
  707. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/calculation/factory.py +0 -17
  708. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py +0 -704
  709. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/data/total_pd.py +0 -379
  710. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/diffrn/default.py +0 -136
  711. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/excluded_regions/default.py +0 -178
  712. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/experiment_type/default.py +0 -142
  713. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/extinction/becker_coppens.py +0 -133
  714. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/instrument/base.py +0 -26
  715. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/instrument/cwl.py +0 -127
  716. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/instrument/tof.py +0 -179
  717. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/linked_crystal/default.py +0 -89
  718. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/linked_phases/default.py +0 -99
  719. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/peak/base.py +0 -39
  720. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/peak/cwl_mixins.py +0 -314
  721. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/peak/tof_mixins.py +0 -496
  722. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/peak/total_mixins.py +0 -170
  723. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/refln/__init__.py +0 -10
  724. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/refln/bragg_pd.py +0 -302
  725. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/refln/bragg_sc.py +0 -438
  726. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories/refln/factory.py +0 -39
  727. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/collection.py +0 -155
  728. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/item/base.py +0 -650
  729. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/item/bragg_pd.py +0 -243
  730. easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/item/factory.py +0 -272
  731. easydiffraction-0.16.0/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/default.py +0 -241
  732. easydiffraction-0.16.0/src/easydiffraction/datablocks/structure/categories/atom_sites/default.py +0 -691
  733. easydiffraction-0.16.0/src/easydiffraction/datablocks/structure/categories/cell/default.py +0 -243
  734. easydiffraction-0.16.0/src/easydiffraction/datablocks/structure/categories/space_group/default.py +0 -163
  735. easydiffraction-0.16.0/src/easydiffraction/datablocks/structure/item/base.py +0 -230
  736. easydiffraction-0.16.0/src/easydiffraction/display/plotters/ascii.py +0 -237
  737. easydiffraction-0.16.0/src/easydiffraction/display/plotters/base.py +0 -354
  738. easydiffraction-0.16.0/src/easydiffraction/display/plotters/plotly.py +0 -1464
  739. easydiffraction-0.16.0/src/easydiffraction/display/plotting.py +0 -1682
  740. easydiffraction-0.16.0/src/easydiffraction/display/tablers/base.py +0 -126
  741. easydiffraction-0.16.0/src/easydiffraction/display/tablers/pandas.py +0 -246
  742. easydiffraction-0.16.0/src/easydiffraction/display/tablers/rich.py +0 -177
  743. easydiffraction-0.16.0/src/easydiffraction/display/tables.py +0 -134
  744. easydiffraction-0.16.0/src/easydiffraction/io/ascii.py +0 -260
  745. easydiffraction-0.16.0/src/easydiffraction/io/cif/handler.py +0 -34
  746. easydiffraction-0.16.0/src/easydiffraction/io/cif/parse.py +0 -70
  747. easydiffraction-0.16.0/src/easydiffraction/io/cif/serialize.py +0 -734
  748. easydiffraction-0.16.0/src/easydiffraction/project/__init__.py +0 -2
  749. easydiffraction-0.16.0/src/easydiffraction/project/categories/__init__.py +0 -2
  750. easydiffraction-0.16.0/src/easydiffraction/project/categories/display/__init__.py +0 -8
  751. easydiffraction-0.16.0/src/easydiffraction/project/categories/display/default.py +0 -117
  752. easydiffraction-0.16.0/src/easydiffraction/project/categories/display/factory.py +0 -17
  753. easydiffraction-0.16.0/src/easydiffraction/project/project.py +0 -471
  754. easydiffraction-0.16.0/src/easydiffraction/project/project_info.py +0 -134
  755. easydiffraction-0.16.0/src/easydiffraction/summary/__init__.py +0 -2
  756. easydiffraction-0.16.0/src/easydiffraction/summary/summary.py +0 -240
  757. easydiffraction-0.16.0/src/easydiffraction/utils/enums.py +0 -30
  758. easydiffraction-0.16.0/src/easydiffraction/utils/environment.py +0 -167
  759. easydiffraction-0.16.0/src/easydiffraction/utils/logging.py +0 -733
  760. easydiffraction-0.16.0/src/easydiffraction/utils/utils.py +0 -772
  761. easydiffraction-0.16.0/tests/functional/test_adp_switching.py +0 -242
  762. easydiffraction-0.16.0/tests/functional/test_fitting_workflow.py +0 -185
  763. easydiffraction-0.16.0/tests/functional/test_project_lifecycle.py +0 -118
  764. easydiffraction-0.16.0/tests/functional/test_structure_workflow.py +0 -239
  765. easydiffraction-0.16.0/tests/functional/test_switchable_categories.py +0 -65
  766. easydiffraction-0.16.0/tests/integration/fitting/conftest.py +0 -89
  767. easydiffraction-0.16.0/tests/integration/fitting/test_analysis_display.py +0 -76
  768. easydiffraction-0.16.0/tests/integration/fitting/test_aniso_adp_fitting.py +0 -105
  769. easydiffraction-0.16.0/tests/integration/fitting/test_exploration_help.py +0 -148
  770. easydiffraction-0.16.0/tests/integration/fitting/test_multi.py +0 -236
  771. easydiffraction-0.16.0/tests/integration/fitting/test_pair-distribution-function.py +0 -190
  772. easydiffraction-0.16.0/tests/integration/fitting/test_plotting.py +0 -29
  773. easydiffraction-0.16.0/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py +0 -536
  774. easydiffraction-0.16.0/tests/integration/fitting/test_powder-diffraction_joint-fit.py +0 -323
  775. easydiffraction-0.16.0/tests/integration/fitting/test_powder-diffraction_time-of-flight.py +0 -225
  776. easydiffraction-0.16.0/tests/integration/fitting/test_project_load.py +0 -246
  777. easydiffraction-0.16.0/tests/integration/fitting/test_sequential.py +0 -369
  778. easydiffraction-0.16.0/tests/integration/fitting/test_summary_report.py +0 -36
  779. easydiffraction-0.16.0/tests/integration/fitting/test_switch-calculator.py +0 -71
  780. easydiffraction-0.16.0/tests/integration/scipp-analysis/dream/conftest.py +0 -61
  781. easydiffraction-0.16.0/tests/integration/scipp-analysis/dream/test_package_import.py +0 -78
  782. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py +0 -175
  783. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/categories/test_constraints.py +0 -16
  784. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/categories/test_fit.py +0 -92
  785. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/categories/test_joint_fit_experiments.py +0 -17
  786. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/fit_helpers/test_reporting.py +0 -61
  787. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/fit_helpers/test_tracking.py +0 -45
  788. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/minimizers/test_base.py +0 -121
  789. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/minimizers/test_bumps.py +0 -415
  790. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/minimizers/test_dfols.py +0 -65
  791. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/minimizers/test_enums.py +0 -32
  792. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/minimizers/test_factory.py +0 -77
  793. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/minimizers/test_lmfit.py +0 -79
  794. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/test_analysis.py +0 -122
  795. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/test_analysis_access_params.py +0 -84
  796. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/test_analysis_coverage.py +0 -196
  797. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/test_fitting.py +0 -103
  798. easydiffraction-0.16.0/tests/unit/easydiffraction/analysis/test_sequential.py +0 -302
  799. easydiffraction-0.16.0/tests/unit/easydiffraction/core/test_category.py +0 -102
  800. easydiffraction-0.16.0/tests/unit/easydiffraction/core/test_datablock.py +0 -136
  801. easydiffraction-0.16.0/tests/unit/easydiffraction/core/test_guard.py +0 -101
  802. easydiffraction-0.16.0/tests/unit/easydiffraction/core/test_parameters.py +0 -157
  803. easydiffraction-0.16.0/tests/unit/easydiffraction/crystallography/test_crystallography.py +0 -10
  804. easydiffraction-0.16.0/tests/unit/easydiffraction/crystallography/test_crystallography_coverage.py +0 -152
  805. easydiffraction-0.16.0/tests/unit/easydiffraction/crystallography/test_crystallography_wyckoff.py +0 -86
  806. easydiffraction-0.16.0/tests/unit/easydiffraction/crystallography/test_space_groups.py +0 -10
  807. easydiffraction-0.16.0/tests/unit/easydiffraction/crystallography/test_space_groups_coverage.py +0 -71
  808. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/calculation/test_default.py +0 -90
  809. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/calculation/test_factory.py +0 -27
  810. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_bragg_pd.py +0 -144
  811. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_total_pd.py +0 -91
  812. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_base.py +0 -48
  813. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl_mixins.py +0 -32
  814. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/refln/test_bragg_sc.py +0 -81
  815. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/categories/refln/test_factory.py +0 -67
  816. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py +0 -160
  817. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/item/test_base_coverage.py +0 -149
  818. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_pd.py +0 -249
  819. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc_coverage.py +0 -142
  820. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/experiment/item/test_factory.py +0 -59
  821. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/structure/categories/__init__.py +0 -2
  822. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py +0 -249
  823. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/structure/categories/test_space_group.py +0 -15
  824. easydiffraction-0.16.0/tests/unit/easydiffraction/datablocks/structure/item/test_base_coverage.py +0 -104
  825. easydiffraction-0.16.0/tests/unit/easydiffraction/display/plotters/test_ascii.py +0 -87
  826. easydiffraction-0.16.0/tests/unit/easydiffraction/display/plotters/test_plotly.py +0 -914
  827. easydiffraction-0.16.0/tests/unit/easydiffraction/display/tablers/__init__.py +0 -2
  828. easydiffraction-0.16.0/tests/unit/easydiffraction/display/tablers/test_base.py +0 -55
  829. easydiffraction-0.16.0/tests/unit/easydiffraction/display/tablers/test_pandas.py +0 -35
  830. easydiffraction-0.16.0/tests/unit/easydiffraction/display/tablers/test_rich.py +0 -44
  831. easydiffraction-0.16.0/tests/unit/easydiffraction/display/test_plotting.py +0 -940
  832. easydiffraction-0.16.0/tests/unit/easydiffraction/display/test_plotting_coverage.py +0 -537
  833. easydiffraction-0.16.0/tests/unit/easydiffraction/display/test_tables.py +0 -61
  834. easydiffraction-0.16.0/tests/unit/easydiffraction/io/cif/test_handler.py +0 -17
  835. easydiffraction-0.16.0/tests/unit/easydiffraction/io/cif/test_serialize.py +0 -124
  836. easydiffraction-0.16.0/tests/unit/easydiffraction/io/cif/test_serialize_more.py +0 -146
  837. easydiffraction-0.16.0/tests/unit/easydiffraction/io/test_ascii.py +0 -253
  838. easydiffraction-0.16.0/tests/unit/easydiffraction/project/categories/display/test_default.py +0 -55
  839. easydiffraction-0.16.0/tests/unit/easydiffraction/project/categories/display/test_factory.py +0 -23
  840. easydiffraction-0.16.0/tests/unit/easydiffraction/project/test_project.py +0 -51
  841. easydiffraction-0.16.0/tests/unit/easydiffraction/project/test_project_load.py +0 -153
  842. easydiffraction-0.16.0/tests/unit/easydiffraction/project/test_project_load_and_summary_wrap.py +0 -51
  843. easydiffraction-0.16.0/tests/unit/easydiffraction/project/test_project_save.py +0 -40
  844. easydiffraction-0.16.0/tests/unit/easydiffraction/summary/test_summary.py +0 -58
  845. easydiffraction-0.16.0/tests/unit/easydiffraction/summary/test_summary_details.py +0 -168
  846. easydiffraction-0.16.0/tests/unit/easydiffraction/test___main__.py +0 -175
  847. easydiffraction-0.16.0/tests/unit/easydiffraction/utils/test_environment.py +0 -86
  848. easydiffraction-0.16.0/tests/unit/easydiffraction/utils/test_utils.py +0 -366
  849. easydiffraction-0.16.0/tests/unit/easydiffraction/utils/test_utils_coverage.py +0 -468
  850. easydiffraction-0.16.0/tools/generate_package_docs.py +0 -172
  851. easydiffraction-0.16.0/tools/param_consistency.py +0 -680
  852. easydiffraction-0.16.0/tools/test_structure_check.py +0 -199
  853. easydiffraction-0.16.0/tools/tweak_notebooks.py +0 -147
  854. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.badgery.yaml +0 -0
  855. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/actions/download-artifact/action.yml +0 -0
  856. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/actions/github-script/action.yml +0 -0
  857. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/actions/setup-easyscience-bot/action.yml +0 -0
  858. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/actions/upload-artifact/action.yml +0 -0
  859. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/actions/upload-codecov/action.yml +0 -0
  860. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/configs/pages-deployment.json +0 -0
  861. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/configs/rulesets-develop.json +0 -0
  862. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/configs/rulesets-gh-pages.json +0 -0
  863. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/configs/rulesets-master.json +0 -0
  864. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/scripts/backmerge-conflict-issue.js +0 -0
  865. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/scripts/publish-dashboard.sh +0 -0
  866. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/backmerge.yml +0 -0
  867. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/cleanup.yml +0 -0
  868. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/lint-format.yml +0 -0
  869. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/pypi-publish.yml +0 -0
  870. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/pypi-test.yml +0 -0
  871. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/release-notes.yml +0 -0
  872. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/security.yml +0 -0
  873. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/test-trigger.yml +0 -0
  874. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/tutorial-tests-colab.yaml +0 -0
  875. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.github/workflows/tutorial-tests-trigger.yml +0 -0
  876. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/.pre-commit-config.yaml +0 -0
  877. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/LICENSE +0 -0
  878. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/README.md +0 -0
  879. {easydiffraction-0.16.0/docs/dev → easydiffraction-0.18.0/docs/dev/roadmap}/ROADMAP.md +0 -0
  880. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/analysis.md +0 -0
  881. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/core.md +0 -0
  882. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/crystallography.md +0 -0
  883. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/datablocks/experiment.md +0 -0
  884. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/datablocks/structure.md +0 -0
  885. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/display.md +0 -0
  886. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/io.md +0 -0
  887. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/project.md +0 -0
  888. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/api-reference/utils.md +0 -0
  889. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/favicon.png +0 -0
  890. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/logo_dark.svg +0 -0
  891. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/logo_light.svg +0 -0
  892. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/user-guide/data-acquisition_2d-raw-data.jpg +0 -0
  893. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/user-guide/data-acquisition_instrument.png +0 -0
  894. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/user-guide/data-analysis_model.png +0 -0
  895. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/user-guide/data-analysis_refinement.png +0 -0
  896. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/images/user-guide/data-reduction_1d-pattern.png +0 -0
  897. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/assets/javascripts/mathjax.js +0 -0
  898. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/introduction/index.md +0 -0
  899. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/glossary.md +0 -0
  900. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/_diffrn_radiation.md +0 -0
  901. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/_diffrn_radiation_wavelength.md +0 -0
  902. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/_exptl_crystal.md +0 -0
  903. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/_extinction.md +0 -0
  904. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/_pd_calib.md +0 -0
  905. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/atom_site.md +0 -0
  906. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/background.md +0 -0
  907. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/cell.md +0 -0
  908. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/linked_phases.md +0 -0
  909. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/pd_meas.md +0 -0
  910. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/docs/user-guide/parameters/space_group.md +0 -0
  911. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/includes/abbreviations.md +0 -0
  912. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/overrides/.icons/app.svg +0 -0
  913. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/overrides/.icons/easydiffraction.svg +0 -0
  914. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/overrides/.icons/easyscience.svg +0 -0
  915. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/overrides/.icons/google-colab.svg +0 -0
  916. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/docs/overrides/partials/logo.html +0 -0
  917. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/prettierrc.toml +0 -0
  918. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/calculators/__init__.py +0 -0
  919. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/calculators/base.py +0 -0
  920. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/calculators/factory.py +0 -0
  921. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/categories/aliases/__init__.py +0 -0
  922. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/categories/aliases/factory.py +0 -0
  923. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/categories/constraints/__init__.py +0 -0
  924. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/categories/constraints/factory.py +0 -0
  925. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/fit_helpers/metrics.py +0 -0
  926. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/bumps_amoeba.py +0 -0
  927. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/bumps_de.py +0 -0
  928. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/bumps_lm.py +0 -0
  929. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/dfols.py +0 -0
  930. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/factory.py +0 -0
  931. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/lmfit.py +0 -0
  932. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/lmfit_least_squares.py +0 -0
  933. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/analysis/minimizers/lmfit_leastsq.py +0 -0
  934. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/core/diagnostic.py +0 -0
  935. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/core/factory.py +0 -0
  936. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/core/metadata.py +0 -0
  937. {easydiffraction-0.16.0/src/easydiffraction/analysis/categories → easydiffraction-0.18.0/src/easydiffraction/datablocks}/__init__.py +0 -0
  938. {easydiffraction-0.16.0/src/easydiffraction/analysis/fit_helpers → easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment}/__init__.py +0 -0
  939. {easydiffraction-0.16.0/src/easydiffraction/core → easydiffraction-0.18.0/src/easydiffraction/datablocks/experiment/categories}/__init__.py +0 -0
  940. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/background/__init__.py +0 -0
  941. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/background/enums.py +0 -0
  942. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/background/factory.py +0 -0
  943. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/data/__init__.py +0 -0
  944. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/data/factory.py +0 -0
  945. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/diffrn/__init__.py +0 -0
  946. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/diffrn/factory.py +0 -0
  947. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/excluded_regions/__init__.py +0 -0
  948. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/excluded_regions/factory.py +0 -0
  949. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/experiment_type/__init__.py +0 -0
  950. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/experiment_type/factory.py +0 -0
  951. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/extinction/__init__.py +0 -0
  952. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/extinction/factory.py +0 -0
  953. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/instrument/__init__.py +0 -0
  954. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/instrument/factory.py +0 -0
  955. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/linked_crystal/__init__.py +0 -0
  956. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/linked_crystal/factory.py +0 -0
  957. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/linked_phases/__init__.py +0 -0
  958. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/linked_phases/factory.py +0 -0
  959. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/peak/__init__.py +0 -0
  960. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/peak/cwl.py +0 -0
  961. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/peak/factory.py +0 -0
  962. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/peak/tof.py +0 -0
  963. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/categories/peak/total.py +0 -0
  964. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/item/__init__.py +0 -0
  965. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/item/bragg_sc.py +0 -0
  966. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/item/enums.py +0 -0
  967. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/experiment/item/total_pd.py +0 -0
  968. {easydiffraction-0.16.0/src/easydiffraction/crystallography → easydiffraction-0.18.0/src/easydiffraction/datablocks/structure}/__init__.py +0 -0
  969. {easydiffraction-0.16.0/src/easydiffraction/datablocks → easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/categories}/__init__.py +0 -0
  970. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/__init__.py +0 -0
  971. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/atom_site_aniso/factory.py +0 -0
  972. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/atom_sites/__init__.py +0 -0
  973. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/atom_sites/enums.py +0 -0
  974. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/atom_sites/factory.py +0 -0
  975. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/cell/__init__.py +0 -0
  976. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/cell/factory.py +0 -0
  977. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/space_group/__init__.py +0 -0
  978. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/categories/space_group/factory.py +0 -0
  979. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/collection.py +0 -0
  980. {easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment → easydiffraction-0.18.0/src/easydiffraction/datablocks/structure/item}/__init__.py +0 -0
  981. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/datablocks/structure/item/factory.py +0 -0
  982. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/display/__init__.py +0 -0
  983. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/display/base.py +0 -0
  984. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/display/plotters/__init__.py +0 -0
  985. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/display/tablers/__init__.py +0 -0
  986. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/display/utils.py +0 -0
  987. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/io/__init__.py +0 -0
  988. {easydiffraction-0.16.0/src/easydiffraction/datablocks/experiment/categories → easydiffraction-0.18.0/src/easydiffraction/io/cif}/__init__.py +0 -0
  989. {easydiffraction-0.16.0/src/easydiffraction/datablocks/structure → easydiffraction-0.18.0/src/easydiffraction/project}/__init__.py +0 -0
  990. {easydiffraction-0.16.0/src/easydiffraction/datablocks/structure → easydiffraction-0.18.0/src/easydiffraction/project}/categories/__init__.py +0 -0
  991. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/utils/__init__.py +0 -0
  992. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/utils/_vendored/__init__.py +0 -0
  993. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/utils/_vendored/jupyter_dark_detect/__init__.py +0 -0
  994. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/utils/_vendored/jupyter_dark_detect/detector.py +0 -0
  995. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/src/easydiffraction/utils/_vendored/theme_detect.py +0 -0
  996. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/functional/conftest.py +0 -0
  997. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/functional/test_experiment_workflow.py +0 -0
  998. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/integration/fitting/test_cif_round_trip.py +0 -0
  999. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/integration/fitting/test_single-crystal-diffraction.py +0 -0
  1000. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/integration/scipp-analysis/dream/test_analyze_reduced_data.py +0 -0
  1001. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/integration/scipp-analysis/dream/test_read_reduced_data.py +0 -0
  1002. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/integration/scipp-analysis/dream/test_validate_meta_data.py +0 -0
  1003. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/integration/scipp-analysis/dream/test_validate_physical_data.py +0 -0
  1004. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/calculators/test_base.py +0 -0
  1005. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/calculators/test_crysfml.py +0 -0
  1006. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/calculators/test_factory.py +0 -0
  1007. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/calculators/test_pdffit.py +0 -0
  1008. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/categories/test_aliases.py +0 -0
  1009. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/fit_helpers/test_metrics.py +0 -0
  1010. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/minimizers/test_bumps_amoeba.py +0 -0
  1011. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/minimizers/test_bumps_de.py +0 -0
  1012. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/minimizers/test_bumps_lm.py +0 -0
  1013. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_least_squares.py +0 -0
  1014. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_leastsq.py +0 -0
  1015. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/analysis/test_analysis_show_empty.py +0 -0
  1016. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_collection.py +0 -0
  1017. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_diagnostic.py +0 -0
  1018. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_factory.py +0 -0
  1019. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_identity.py +0 -0
  1020. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_metadata.py +0 -0
  1021. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_singletons.py +0 -0
  1022. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/core/test_validation.py +0 -0
  1023. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/background/test_base.py +0 -0
  1024. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/background/test_chebyshev.py +0 -0
  1025. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/background/test_enums.py +0 -0
  1026. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/background/test_factory.py +0 -0
  1027. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/background/test_line_segment.py +0 -0
  1028. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/data/test_factory.py +0 -0
  1029. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_base.py +0 -0
  1030. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_cwl.py +0 -0
  1031. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_factory.py +0 -0
  1032. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/instrument/test_tof.py +0 -0
  1033. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py +0 -0
  1034. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_factory.py +0 -0
  1035. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py +0 -0
  1036. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof_mixins.py +0 -0
  1037. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_total.py +0 -0
  1038. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_total_mixins.py +0 -0
  1039. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/refln/test_bragg_pd.py +0 -0
  1040. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/test_diffrn.py +0 -0
  1041. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/test_excluded_regions.py +0 -0
  1042. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/test_experiment_type.py +0 -0
  1043. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/test_extinction.py +0 -0
  1044. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/test_linked_crystal.py +0 -0
  1045. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/categories/test_linked_phases.py +0 -0
  1046. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc.py +0 -0
  1047. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/item/test_enums.py +0 -0
  1048. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/item/test_enums_coverage.py +0 -0
  1049. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/item/test_factory_coverage.py +0 -0
  1050. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/item/test_total_pd.py +0 -0
  1051. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/experiment/test_collection.py +0 -0
  1052. {easydiffraction-0.16.0/src/easydiffraction/datablocks/structure/item → easydiffraction-0.18.0/tests/unit/easydiffraction/datablocks/structure/categories}/__init__.py +0 -0
  1053. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py +0 -0
  1054. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/structure/categories/test_cell.py +0 -0
  1055. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/structure/item/test_base.py +0 -0
  1056. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/structure/item/test_factory.py +0 -0
  1057. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/structure/test_collection.py +0 -0
  1058. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/datablocks/structure/test_collection_coverage.py +0 -0
  1059. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/display/plotters/test_base.py +0 -0
  1060. {easydiffraction-0.16.0/src/easydiffraction/io/cif → easydiffraction-0.18.0/tests/unit/easydiffraction/display/tablers}/__init__.py +0 -0
  1061. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/display/test_base.py +0 -0
  1062. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/display/test_utils.py +0 -0
  1063. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/io/cif/test_parse.py +0 -0
  1064. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/project/test_project_info.py +0 -0
  1065. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/test___init__.py +0 -0
  1066. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/utils/test_enums.py +0 -0
  1067. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/utils/test_environment_coverage.py +0 -0
  1068. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/utils/test_logging.py +0 -0
  1069. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/utils/test_logging_coverage.py +0 -0
  1070. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tests/unit/easydiffraction/utils/test_theme_detect.py +0 -0
  1071. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tools/gen_tests_scaffold.py +0 -0
  1072. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tools/license_headers.py +0 -0
  1073. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tools/naming_check.py +0 -0
  1074. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tools/test_scripts.py +0 -0
  1075. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tools/update_docs_assets.py +0 -0
  1076. {easydiffraction-0.16.0 → easydiffraction-0.18.0}/tools/update_github_labels.py +0 -0
@@ -0,0 +1,31 @@
1
+ # Codecov configuration
2
+ # https://docs.codecov.com/docs/codecov-yaml
3
+
4
+ github_checks:
5
+ annotations: true
6
+
7
+ ignore:
8
+ - 'src/easydiffraction/report/templates/html/vendor/**'
9
+ - 'src/easydiffraction/report/templates/tex/styles/**'
10
+ - 'src/easydiffraction/utils/_vendored/jupyter_dark_detect/**'
11
+
12
+ comment:
13
+ layout: 'reach, diff, flags, files'
14
+ behavior: default
15
+ require_changes: false
16
+ require_base: false
17
+ require_head: true
18
+
19
+ coverage:
20
+ status:
21
+ project:
22
+ default:
23
+ target: auto
24
+ threshold: 1%
25
+ # Make project coverage informational (won't block PR)
26
+ informational: true
27
+ patch:
28
+ default:
29
+ target: auto
30
+ # Require patch coverage but with threshold
31
+ threshold: 1%
@@ -0,0 +1,15 @@
1
+ # CodeFactor exclude patterns configuration must be done online:
2
+ # https://www.codefactor.io/repository/github/easyscience/diffraction-lib/ignore
3
+ #
4
+ # Last updated: 2026-05-29
5
+ #
6
+ # Exclude patterns:
7
+ # deps/**
8
+ # docs/**
9
+ # src/easydiffraction/report/templates/html/vendor/**
10
+ # src/easydiffraction/report/templates/tex/styles/**
11
+ # src/easydiffraction/utils/_vendored/jupyter_dark_detect/**
12
+ # tests/**
13
+ # tmp/**
14
+ # tools/**
15
+ # tutorials/**
@@ -0,0 +1,26 @@
1
+ # WARNING: Do not edit this file manually.
2
+ # Any changes will be overwritten by Copier.
3
+ _commit: v0.12.0
4
+ _src_path: gh:easyscience/templates
5
+ app_docs_url: https://easyscience.github.io/diffraction-app
6
+ app_doi: 10.5281/zenodo.18163581
7
+ app_package_name: easydiffraction_app
8
+ app_python: '3.14'
9
+ app_repo_name: diffraction-app
10
+ home_page_url: https://easyscience.github.io/diffraction
11
+ home_repo_name: diffraction
12
+ lib_docs_url: https://easyscience.github.io/diffraction-lib
13
+ lib_doi: 10.5281/zenodo.18163581
14
+ lib_package_name: easydiffraction
15
+ lib_python_max: '3.14'
16
+ lib_python_min: '3.12'
17
+ lib_repo_name: diffraction-lib
18
+ project_contact_email: support@easydiffraction.org
19
+ project_copyright_years: 2021-2026
20
+ project_extended_description: A software for calculating diffraction patterns based
21
+ on a structural model and refining its parameters against experimental data
22
+ project_name: EasyDiffraction
23
+ project_short_description: Diffraction data analysis
24
+ project_shortcut: ED
25
+ project_type: both
26
+ template_type: lib
@@ -0,0 +1,44 @@
1
+ name: 'Setup Pixi Environment'
2
+ description: 'Wrapper for prefix-dev/setup-pixi'
3
+ inputs:
4
+ environments:
5
+ description: 'Pixi environments to setup'
6
+ required: false
7
+ default: 'default'
8
+ activate-environment:
9
+ description: 'Environment to activate'
10
+ required: false
11
+ default: 'default'
12
+ run-install:
13
+ description: 'Whether to run pixi install'
14
+ required: false
15
+ default: 'true'
16
+ locked:
17
+ description: 'Whether to run pixi install --locked'
18
+ required: false
19
+ default: 'false'
20
+ frozen:
21
+ description: 'Whether to run pixi install --frozen'
22
+ required: false
23
+ default: 'true'
24
+ cache:
25
+ description: 'Whether to use cache'
26
+ required: false
27
+ default: 'false'
28
+ post-cleanup:
29
+ description: 'Whether to run post cleanup'
30
+ required: false
31
+ default: 'false'
32
+
33
+ runs:
34
+ using: 'composite'
35
+ steps:
36
+ - uses: prefix-dev/setup-pixi@v0.9.5
37
+ with:
38
+ environments: ${{ inputs.environments }}
39
+ activate-environment: ${{ inputs.activate-environment }}
40
+ run-install: ${{ inputs.run-install }}
41
+ locked: ${{ inputs.locked }}
42
+ frozen: ${{ inputs.frozen }}
43
+ cache: ${{ inputs.cache }}
44
+ post-cleanup: ${{ inputs.post-cleanup }}
@@ -0,0 +1,70 @@
1
+ name: Coverage checks
2
+
3
+ on:
4
+ # Trigger the workflow on push to develop
5
+ push:
6
+ branches:
7
+ - develop
8
+ # Trigger the workflow on pull request
9
+ pull_request:
10
+ # Allows you to run this workflow manually from the Actions tab
11
+ workflow_dispatch:
12
+
13
+ # Need permissions to trigger the dashboard build workflow
14
+ permissions:
15
+ actions: write
16
+ contents: read
17
+
18
+ # Allow only one concurrent workflow per PR or branch ref.
19
+ # Cancel in-progress runs only for pull requests, but let branch push runs finish.
20
+ concurrency:
21
+ group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
22
+ cancel-in-progress: ${{ github.event_name == 'pull_request' }}
23
+
24
+ # Set the environment variables to be used in all jobs defined in this workflow
25
+ env:
26
+ CI_BRANCH: ${{ github.head_ref || github.ref_name }}
27
+
28
+ jobs:
29
+ # Job 1: Run docstring coverage
30
+ docstring-coverage:
31
+ runs-on: ubuntu-latest
32
+
33
+ steps:
34
+ - name: Check-out repository
35
+ uses: actions/checkout@v6
36
+
37
+ - name: Set up pixi
38
+ uses: ./.github/actions/setup-pixi
39
+
40
+ - name: Run docstring coverage
41
+ run: pixi run docstring-coverage
42
+
43
+ # Job 2: Run unit tests with coverage and upload to Codecov
44
+ unit-tests-coverage:
45
+ runs-on: ubuntu-latest
46
+
47
+ steps:
48
+ - name: Check-out repository
49
+ uses: actions/checkout@v6
50
+
51
+ - name: Set up pixi
52
+ uses: ./.github/actions/setup-pixi
53
+
54
+ - name: Run unit tests with coverage
55
+ run: pixi run unit-tests-coverage --cov-report=xml:coverage-unit.xml
56
+
57
+ - name: Upload unit tests coverage to Codecov
58
+ if: ${{ !cancelled() }}
59
+ uses: ./.github/actions/upload-codecov
60
+ with:
61
+ name: unit-tests-job
62
+ flags: unittests
63
+ files: ./coverage-unit.xml
64
+ token: ${{ secrets.CODECOV_TOKEN }}
65
+
66
+ # Job 4: Build and publish dashboard (reusable workflow)
67
+ run-reusable-workflows:
68
+ needs: [docstring-coverage, unit-tests-coverage] # depend on the previous jobs
69
+ uses: ./.github/workflows/dashboard.yml
70
+ secrets: inherit
@@ -0,0 +1,115 @@
1
+ name: Dashboard build and publish
2
+
3
+ on:
4
+ workflow_dispatch:
5
+ workflow_call:
6
+
7
+ permissions:
8
+ contents: read
9
+
10
+ concurrency:
11
+ group: dashboard-publish-${{ github.repository }}
12
+ cancel-in-progress: false
13
+
14
+ # Set the environment variables to be used in all jobs defined in this workflow
15
+ env:
16
+ CI_BRANCH: ${{ github.head_ref || github.ref_name }}
17
+ DEFAULT_BRANCH: ${{ github.event.repository.default_branch }}
18
+ DEVELOP_BRANCH: develop
19
+ REPO_OWNER: ${{ github.repository_owner }}
20
+ REPO_NAME: ${{ github.event.repository.name }}
21
+
22
+ jobs:
23
+ dashboard:
24
+ runs-on: ubuntu-latest
25
+
26
+ steps:
27
+ - name: Checkout repository
28
+ uses: actions/checkout@v6
29
+ with:
30
+ fetch-depth: 0
31
+
32
+ - name: Set up pixi
33
+ uses: ./.github/actions/setup-pixi
34
+
35
+ # Install badgery into the active Pixi environment without modifying
36
+ # pixi.toml/pixi.lock. Using `pixi add` here re-solves the whole project
37
+ # and rebuilds the local editable package, which can cause intermittent
38
+ # Linux CI failures (`Text file busy`, os error 26).
39
+ - name: Install badgery
40
+ shell: bash
41
+ run: pixi run python -m pip install git+https://github.com/enhantica/badgery
42
+
43
+ - name: Run docstring coverage and code complexity/maintainability checks
44
+ run: |
45
+ for BRANCH in $DEFAULT_BRANCH $DEVELOP_BRANCH $CI_BRANCH; do
46
+ echo
47
+ echo "🔹🔸🔹🔸🔹 Processing branch $BRANCH 🔹🔸🔹🔸🔹"
48
+ if [ -d "../$BRANCH" ]; then
49
+ echo "Branch $BRANCH already processed, skipping"
50
+ continue
51
+ fi
52
+
53
+ git worktree add ../$BRANCH origin/$BRANCH
54
+ mkdir -p reports/$BRANCH
55
+
56
+ echo "Docstring coverage for branch $BRANCH"
57
+ pixi run interrogate -c pyproject.toml --fail-under=0 ../$BRANCH/src > reports/$BRANCH/coverage-docstring.txt
58
+
59
+ echo "Cyclomatic complexity for branch $BRANCH"
60
+ pixi run radon cc -s -j ../$BRANCH/src > reports/$BRANCH/cyclomatic-complexity.json
61
+
62
+ echo "Maintainability index for branch $BRANCH"
63
+ pixi run radon mi -j ../$BRANCH/src > reports/$BRANCH/maintainability-index.json
64
+
65
+ echo "Raw metrics for branch $BRANCH"
66
+ pixi run radon raw -s -j ../$BRANCH/src > reports/$BRANCH/raw-metrics.json
67
+ done
68
+
69
+ - name: Generate dashboard HTML
70
+ run: >
71
+ pixi run python -m badgery --config .badgery.yaml --repo ${{ github.repository
72
+ }} --branch ${{ env.CI_BRANCH }} --output index.html
73
+
74
+ - name: Prepare publish directory
75
+ run: |
76
+ mkdir -p _dashboard_publish/${{ env.REPO_NAME }}/${{ env.CI_BRANCH }}
77
+ cp index.html _dashboard_publish/${{ env.REPO_NAME }}/${{ env.CI_BRANCH }}
78
+
79
+ # Create GitHub App token for pushing to external dashboard repo.
80
+ # The 'repositories' parameter is required to grant access to repos
81
+ # other than the one where the workflow is running.
82
+ - name: Setup easyscience[bot]
83
+ id: bot
84
+ uses: ./.github/actions/setup-easyscience-bot
85
+ with:
86
+ app-id: ${{ vars.EASYSCIENCE_APP_ID }}
87
+ private-key: ${{ secrets.EASYSCIENCE_APP_KEY }}
88
+ repositories: |
89
+ ${{ github.event.repository.name }}
90
+ dashboard
91
+
92
+ # Push to external dashboard repository with retry logic.
93
+ # Retry is needed to handle transient GitHub API/authentication issues
94
+ # that occasionally cause 403 errors when multiple workflows push concurrently.
95
+ # Uses personal_token (not github_token) as GITHUB_TOKEN cannot access external repos.
96
+ - name:
97
+ Push to ${{ env.REPO_OWNER }}/dashboard/${{ env.REPO_NAME }}/${{ env.CI_BRANCH
98
+ }}
99
+ shell: bash
100
+ env:
101
+ DASHBOARD_COMMIT_MESSAGE: ${{ env.CI_BRANCH }}
102
+ DASHBOARD_GIT_USER_EMAIL:
103
+ ${{ vars.EASYSCIENCE_APP_ID }}+easyscience[bot]@users.noreply.github.com
104
+ DASHBOARD_PUSH_ATTEMPTS: '3'
105
+ DASHBOARD_PUSH_DELAY_SECONDS: '15'
106
+ DASHBOARD_PUBLISH_BRANCH: master
107
+ DASHBOARD_REMOTE_REPOSITORY: ${{ env.REPO_OWNER }}/dashboard
108
+ DASHBOARD_SOURCE_DIR: ./_dashboard_publish
109
+ DASHBOARD_TOKEN: ${{ steps.bot.outputs.token }}
110
+ run: bash ./.github/scripts/publish-dashboard.sh
111
+
112
+ - name: Add dashboard link to summary
113
+ run: |
114
+ URL="https://${{ env.REPO_OWNER }}.github.io/dashboard/${{ env.REPO_NAME }}/${{ env.CI_BRANCH }}"
115
+ echo "Dashboard link: [$URL]($URL)" >> $GITHUB_STEP_SUMMARY
@@ -0,0 +1,194 @@
1
+ # This workflow builds and deploys documentation for the project.
2
+ #
3
+ # Overview:
4
+ # - Converts tutorial Python scripts to Jupyter notebooks and executes them.
5
+ # - Builds the documentation site using MkDocs with the Material theme.
6
+ # - Uploads the built site as an artifact for local inspection.
7
+ # - Deploys versioned documentation to the gh-pages branch using Mike:
8
+ # - For release tags (v*): deploys to a versioned folder (e.g., /0.9.1/) and updates /latest/.
9
+ # - For branches: deploys to /dev/.
10
+ #
11
+ # The action summary page will contain a link to the built artifact for downloading
12
+ # and inspecting, as well as a link to the deployed documentation site.
13
+
14
+ name: Docs build and deployment
15
+
16
+ on:
17
+ # Trigger the workflow on push
18
+ push:
19
+ # Selected branches
20
+ branches: [develop] # master and main are already verified in PR
21
+ # Runs on creating a new tag starting with 'v', e.g. 'v1.0.3'
22
+ tags: ['v*']
23
+ # Trigger the workflow on pull request
24
+ pull_request:
25
+ # Selected branches
26
+ branches: [master, main, develop]
27
+ # Allows you to run this workflow manually from the Actions tab
28
+ workflow_dispatch:
29
+
30
+ # - Non-tagged pushes and pull requests all use `docs-dev` group, so
31
+ # they cancel each other.
32
+ # - Tagged pushes use their own group like docs-v1.2.3, so they do not
33
+ # cancel non-tagged runs, and non-tagged runs do not cancel them.
34
+ concurrency:
35
+ group: >-
36
+ ${{ startsWith(github.ref, 'refs/tags/v')
37
+ && format('docs-{0}', github.ref_name)
38
+ || 'docs-dev' }}
39
+ cancel-in-progress: true
40
+
41
+ # Set the environment variables to be used in all jobs defined in this workflow
42
+ env:
43
+ # CI_BRANCH - the branch name (used in mkdocs.yml)
44
+ # For PRs: github.head_ref is the source branch
45
+ # For pushes: github.ref_name is the branch
46
+ # For tags: github.ref_name is the tag name
47
+ # GITHUB_REPOSITORY - the repository name (used in mkdocs.yml)
48
+ # NOTEBOOKS_DIR - the directory containing the Jupyter notebooks (used in mkdocs.yml)
49
+ DEFAULT_BRANCH: ${{ github.event.repository.default_branch }}
50
+ DEVELOP_BRANCH: develop
51
+ CI_BRANCH: ${{ github.head_ref || github.ref_name }}
52
+ IS_RELEASE_TAG: ${{ startsWith(github.ref, 'refs/tags/v') }}
53
+ GITHUB_REPOSITORY: ${{ github.repository }}
54
+ NOTEBOOKS_DIR: tutorials
55
+
56
+ jobs:
57
+ # Single job that builds and deploys documentation.
58
+ # Uses macOS runner for consistent Plotly chart rendering.
59
+ build-deploy-docs:
60
+ runs-on: ubuntu-latest # macos-latest
61
+
62
+ permissions:
63
+ contents: write # Required for pushing to the gh-pages branch
64
+
65
+ steps:
66
+ # Setting DOCS_VERSION to be used in mkdocs.yml, and then in the
67
+ # main.html template. It defines the versioned docs subfolder name
68
+ # in the gh-pages branch. If it's a release tag, use the version
69
+ # number without the 'v' prefix, otherwise use 'dev'.
70
+ # Setting RELEASE_VERSION to be used in mkdocs.yml to show
71
+ # the latest release version in the index.md file. If it's a
72
+ # release tag, use the tag name, otherwise use the branch name
73
+ # for development builds.
74
+ - name: Set extra env variables
75
+ shell: bash
76
+ run: |
77
+ if [[ "${IS_RELEASE_TAG}" == "true" ]]; then
78
+ RELEASE_VERSION="${GITHUB_REF_NAME}"
79
+ DOCS_VERSION="${RELEASE_VERSION#v}"
80
+ else
81
+ RELEASE_VERSION="${CI_BRANCH}"
82
+ DOCS_VERSION="dev"
83
+ fi
84
+ echo "RELEASE_VERSION=${RELEASE_VERSION}" >> "$GITHUB_ENV"
85
+ echo "DOCS_VERSION=${DOCS_VERSION}" >> "$GITHUB_ENV"
86
+
87
+ # Check out the repository source code.
88
+ # Note: The gh-pages branch is fetched separately later for mike deployment.
89
+ - name: Checkout repository
90
+ uses: actions/checkout@v6
91
+
92
+ # Activate dark mode to create documentation with Plotly charts in dark mode
93
+ # Need a better solution to automatically switch the chart colour theme based on the mkdocs material switcher
94
+ # Something similar to mkdocs_plotly_plugin https://haoda-li.github.io/mkdocs-plotly-plugin/,
95
+ # but for generating documentation from notepads
96
+ #- name: Activate dark mode
97
+ # run: |
98
+ # brew install dark-mode
99
+ # dark-mode status
100
+ # dark-mode on
101
+ # dark-mode status
102
+
103
+ # Set up the pixi package manager and install dependencies from pixi.toml.
104
+ # Uses frozen lockfile to ensure reproducible builds.
105
+ - name: Set up pixi
106
+ uses: ./.github/actions/setup-pixi
107
+ # Pre-import the main package to exclude info messages from the docs
108
+ # E.g., Matplotlib may print messages to stdout/stderr when first
109
+ # imported. This step allows to avoid "Matplotlib is building the font
110
+ # cache" messages during notebook execution.
111
+ - name: Pre-build site step
112
+ run: pixi run python -c "import easydiffraction"
113
+
114
+ # Prepare the Jupyter notebooks for documentation (strip output, etc.).
115
+ - name: Prepare notebooks
116
+ run: pixi run notebook-prepare
117
+
118
+ # Execute all Jupyter notebooks to generate output cells (plots, tables, etc.).
119
+ # Uses multiple cores for parallel execution to speed up the process.
120
+ - name: Run notebooks
121
+ # if: false # Temporarily disabled to speed up the docs build
122
+ run: pixi run notebook-exec-ci
123
+
124
+ # Sync the canonical Three.js snapshot into the docs assets so
125
+ # MkDocs can serve it (belt-and-braces; docs-build also depends on
126
+ # this task).
127
+ - name: Sync vendored JS into docs assets
128
+ run: pixi run docs-sync-vendored-js
129
+
130
+ # Build the static files for the documentation site for local inspection
131
+ # Input: docs/ directory containing the Markdown files
132
+ # Output: site/ directory containing the generated HTML files
133
+ - name: Build site for local check
134
+ run: pixi run docs-build-local
135
+
136
+ # Upload the static files from the site/ directory to be used for
137
+ # local check
138
+ - name: Upload built site as artifact
139
+ uses: ./.github/actions/upload-artifact
140
+ with:
141
+ name: site-local_easydiffraction-lib-${{ env.RELEASE_VERSION }}
142
+ path: docs/site/
143
+
144
+ # Create GitHub App token for pushing to gh-pages as easyscience[bot].
145
+ - name: Setup easyscience[bot]
146
+ id: bot
147
+ uses: ./.github/actions/setup-easyscience-bot
148
+ with:
149
+ app-id: ${{ vars.EASYSCIENCE_APP_ID }}
150
+ private-key: ${{ secrets.EASYSCIENCE_APP_KEY }}
151
+
152
+ # Configure git identity and remote URL so mike pushes as easyscience[bot].
153
+ - name: Configure git for pushing
154
+ run: |
155
+ set -euo pipefail
156
+ git config user.name "easyscience[bot]"
157
+ git config user.email "${{ vars.EASYSCIENCE_APP_ID }}+easyscience[bot]@users.noreply.github.com"
158
+ git remote set-url origin "https://x-access-token:${{ steps.bot.outputs.token }}@github.com/${{ github.repository }}.git"
159
+
160
+ # Fetch the gh-pages branch to ensure mike has the latest remote state.
161
+ # This is required because the checkout step only fetches the source branch,
162
+ # not the gh-pages branch that mike needs to update.
163
+ - name: Fetch gh-pages branch
164
+ run: |
165
+ git fetch origin gh-pages:gh-pages 2>/dev/null || true
166
+
167
+ # Deploy versioned documentation using mike (MkDocs plugin for versioning).
168
+ # - For release tags (v*): deploys to versioned folder (e.g., /0.9.1/) and aliases to /latest/.
169
+ # - For branches: deploys to /dev/.
170
+ # The "${RELEASE_VERSION#v}" syntax strips the 'v' prefix (v0.9.1 -> 0.9.1).
171
+ # Also sets 'latest' as the default version for the version selector.
172
+ - name: Rebuild and deploy docs with mike
173
+ run: |
174
+ # Exit on error (-e), undefined vars (-u), and pipeline failures (pipefail)
175
+ set -euo pipefail
176
+
177
+ REPO_NAME="${{ github.event.repository.name }}"
178
+ BASE_URL="https://easyscience.github.io/${REPO_NAME}"
179
+
180
+ # Deploy the release version and update the "latest" alias
181
+ if [[ "${IS_RELEASE_TAG}" == "true" ]]; then
182
+ pixi run docs-deploy-pre "${RELEASE_VERSION#v}" latest
183
+ pixi run docs-set-default-pre latest
184
+ DEPLOYMENT_URL="${BASE_URL}/latest"
185
+
186
+ # Deploy/update the "dev" alias (or whatever your convention is)
187
+ else
188
+ pixi run docs-deploy-pre dev
189
+ DEPLOYMENT_URL="${BASE_URL}/dev"
190
+
191
+ fi
192
+
193
+ # Add links to the action summary page for easy access
194
+ echo "🔗 deployment url [${DEPLOYMENT_URL}](${DEPLOYMENT_URL})" >> "${GITHUB_STEP_SUMMARY}"
@@ -0,0 +1,40 @@
1
+ # Verifies if the current issue has at least one `[scope]` label and one
2
+ # `[priority]` label. If either is missing, the workflow adds a reminder label.
3
+
4
+ name: Issue labels check
5
+
6
+ on:
7
+ issues:
8
+ types: [opened, labeled, unlabeled]
9
+
10
+ permissions:
11
+ issues: write
12
+
13
+ jobs:
14
+ check-labels:
15
+ runs-on: ubuntu-latest
16
+
17
+ concurrency:
18
+ group: issue-labels-${{ github.event.issue.number }}
19
+ cancel-in-progress: true
20
+
21
+ steps:
22
+ - name: Ensure [scope] label
23
+ uses: Rindrics/expect-label-prefix@v1.2.1
24
+ with:
25
+ repository_full_name: ${{ github.repository }}
26
+ token: ${{ github.token }}
27
+ label_prefix: '[scope]'
28
+ label_separator: ' '
29
+ add_label: 'true'
30
+ default_label: '[scope] ⚠️ label needed'
31
+
32
+ - name: Ensure [priority] label
33
+ uses: Rindrics/expect-label-prefix@v1.2.1
34
+ with:
35
+ repository_full_name: ${{ github.repository }}
36
+ token: ${{ github.token }}
37
+ label_prefix: '[priority]'
38
+ label_separator: ' '
39
+ add_label: 'true'
40
+ default_label: '[priority] ⚠️ label needed'
@@ -0,0 +1,45 @@
1
+ # Verifies if a pull request has at least one label from a set of valid
2
+ # labels before it can be merged.
3
+ #
4
+ # The label validation is delegated to `mheap/github-action-required-labels`,
5
+ # which checks the current PR labels via the GitHub API and can add or update a
6
+ # PR comment when the required label set is missing.
7
+
8
+ name: PR labels check
9
+
10
+ on:
11
+ pull_request_target:
12
+ types: [opened, labeled, unlabeled, synchronize]
13
+
14
+ permissions:
15
+ issues: write
16
+ pull-requests: write
17
+
18
+ jobs:
19
+ check-labels:
20
+ runs-on: ubuntu-latest
21
+
22
+ steps:
23
+ - name: Checkout repository
24
+ uses: actions/checkout@v6
25
+
26
+ - name: Setup easyscience[bot]
27
+ id: bot
28
+ uses: ./.github/actions/setup-easyscience-bot
29
+ with:
30
+ app-id: ${{ vars.EASYSCIENCE_APP_ID }}
31
+ private-key: ${{ secrets.EASYSCIENCE_APP_KEY }}
32
+
33
+ - uses: mheap/github-action-required-labels@v5
34
+ with:
35
+ token: ${{ steps.bot.outputs.token }}
36
+ add_comment: true
37
+ mode: minimum
38
+ count: 1
39
+ labels: |
40
+ [bot] release
41
+ [scope] bug
42
+ [scope] documentation
43
+ [scope] enhancement
44
+ [scope] maintenance
45
+ [scope] significant
@@ -0,0 +1,55 @@
1
+ # This workflow creates an automated release PR from a source branch into the default branch.
2
+ #
3
+ # Usage:
4
+ # - Triggered manually via workflow_dispatch.
5
+ # - Creates a PR titled "Release: merge <source> into <default>".
6
+ # - Adds the label "[bot] release" so it is excluded from changelogs.
7
+ # - The PR body makes clear that this is automation only (no review needed).
8
+
9
+ name: 'Release PR (develop → master)'
10
+
11
+ on:
12
+ workflow_dispatch:
13
+ inputs:
14
+ source_branch:
15
+ description: 'Source branch to create PR from'
16
+ required: false
17
+ default: 'develop'
18
+ type: string
19
+
20
+ permissions:
21
+ contents: read
22
+ pull-requests: write
23
+
24
+ env:
25
+ DEFAULT_BRANCH: ${{ github.event.repository.default_branch }}
26
+ SOURCE_BRANCH: ${{ inputs.source_branch || 'develop' }}
27
+
28
+ jobs:
29
+ create-pull-request:
30
+ runs-on: ubuntu-latest
31
+ steps:
32
+ - name: Checkout ${{ env.SOURCE_BRANCH }} branch
33
+ uses: actions/checkout@v6
34
+ with:
35
+ ref: ${{ env.SOURCE_BRANCH }}
36
+
37
+ - name: Setup easyscience[bot]
38
+ id: bot
39
+ uses: ./.github/actions/setup-easyscience-bot
40
+ with:
41
+ app-id: ${{ vars.EASYSCIENCE_APP_ID }}
42
+ private-key: ${{ secrets.EASYSCIENCE_APP_KEY }}
43
+
44
+ - name: Create PR from ${{ env.SOURCE_BRANCH }} to ${{ env.DEFAULT_BRANCH }}
45
+ env:
46
+ GH_TOKEN: ${{ steps.bot.outputs.token }}
47
+ run: |
48
+ gh pr create \
49
+ --base ${{ env.DEFAULT_BRANCH }} \
50
+ --head ${{ env.SOURCE_BRANCH }} \
51
+ --title "🎉 Release: merge ${{ env.SOURCE_BRANCH }} into ${{ env.DEFAULT_BRANCH }}" \
52
+ --label "[bot] release" \
53
+ --body "This PR is created automatically to trigger the release pipeline. It merges the accumulated changes from \`${{ env.SOURCE_BRANCH }}\` into \`${{ env.DEFAULT_BRANCH }}\`.
54
+
55
+ ⚠️ It is labeled \`[bot] release\` and is excluded from release notes and version bump logic."