xraylabtool 0.2.2__tar.gz → 0.2.3__tar.gz

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Files changed (202) hide show
  1. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/ci-optimized.yml +6 -6
  2. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/ci.yml +6 -6
  3. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/dependencies.yml +4 -4
  4. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs-optimized.yml +4 -4
  5. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs-test-optimized.yml +2 -2
  6. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs-test.yml +6 -6
  7. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs.yml +4 -4
  8. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/publish.yml +1 -1
  9. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/release.yml +2 -2
  10. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/security.yml +3 -3
  11. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/workflow-monitoring.yml +2 -2
  12. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/CHANGELOG.md +29 -0
  13. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/CONTRIBUTING.md +24 -24
  14. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/PKG-INFO +32 -33
  15. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/README.md +31 -32
  16. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/SECURITY.md +7 -7
  17. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/data_handling.rst +2 -2
  18. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/index.rst +1 -1
  19. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/interfaces.rst +2 -2
  20. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/io_operations.rst +1 -1
  21. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/utils.rst +1 -1
  22. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/changelog.rst +4 -4
  23. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/cli_reference.rst +2 -2
  24. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/conf.py +24 -8
  25. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/contributing.rst +2 -2
  26. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/examples/index.rst +3 -3
  27. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/getting_started.rst +10 -10
  28. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/index.rst +10 -10
  29. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/performance.rst +20 -20
  30. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/physics/calculations.rst +1 -1
  31. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/physics/xray_optics.rst +2 -2
  32. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/source/_static/create_favicon.py +20 -10
  33. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/testing.rst +4 -4
  34. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/tutorials/index.rst +5 -5
  35. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/pyproject.toml +1 -1
  36. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/__init__.py +2 -3
  37. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/ISSUE_TEMPLATE/bug_report.md +0 -0
  38. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/ISSUE_TEMPLATE/config.yml +0 -0
  39. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/ISSUE_TEMPLATE/feature_request.md +0 -0
  40. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/PULL_REQUEST_TEMPLATE.md +0 -0
  41. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/codeql/codeql-config.yml +0 -0
  42. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/dependabot.yml +0 -0
  43. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/README.md +0 -0
  44. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/claude-code-review.yml +0 -0
  45. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/claude.yml +0 -0
  46. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/LICENSE +0 -0
  47. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/MANIFEST.in +0 -0
  48. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/Makefile +0 -0
  49. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/Makefile +0 -0
  50. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/calculators.rst +0 -0
  51. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/constants.rst +0 -0
  52. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/api/validation.rst +0 -0
  53. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/physics/atomic_data.rst +0 -0
  54. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/requirements.txt +0 -0
  55. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/docs/warnings.txt +0 -0
  56. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/install_completion.py +0 -0
  57. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/requirements-binder.txt +0 -0
  58. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/requirements.txt +0 -0
  59. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/run_tests.py +0 -0
  60. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/setup.cfg +0 -0
  61. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/__init__.py +0 -0
  62. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/conftest.py +0 -0
  63. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/data/README.md +0 -0
  64. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/data/performance_baselines.json +0 -0
  65. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/data/sample_materials.json +0 -0
  66. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/data/test_energies.json +0 -0
  67. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/fixtures/__init__.py +0 -0
  68. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/fixtures/test_base.py +0 -0
  69. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/fixtures/test_config.py +0 -0
  70. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/fixtures/test_utilities.py +0 -0
  71. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/integration/__init__.py +0 -0
  72. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/integration/test_cli.py +0 -0
  73. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/integration/test_cli_edge_cases.py +0 -0
  74. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/integration/test_integration.py +0 -0
  75. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/performance/__init__.py +0 -0
  76. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/performance/test_memory_management.py +0 -0
  77. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/performance/test_performance_benchmarks.py +0 -0
  78. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/performance/test_performance_optimizations.py +0 -0
  79. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/performance/test_performance_optimizations_enhanced.py +0 -0
  80. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/__init__.py +0 -0
  81. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/test_atomic_data.py +0 -0
  82. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/test_core.py +0 -0
  83. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/test_exceptions.py +0 -0
  84. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/test_formula_parsing.py +0 -0
  85. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/test_numerical_stability.py +0 -0
  86. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/tests/unit/test_utils.py +0 -0
  87. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/calculators/__init__.py +0 -0
  88. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/calculators/core.py +0 -0
  89. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/calculators/derived_quantities.py +0 -0
  90. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/cli.py +0 -0
  91. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/completion_installer.py +0 -0
  92. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/constants.py +0 -0
  93. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/core.py +0 -0
  94. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/C.nff +0 -0
  95. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ac.nff +0 -0
  96. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ag.nff +0 -0
  97. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/al.nff +0 -0
  98. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ar.nff +0 -0
  99. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/as.nff +0 -0
  100. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/at.nff +0 -0
  101. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/au.nff +0 -0
  102. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/b.nff +0 -0
  103. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ba.nff +0 -0
  104. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/be.nff +0 -0
  105. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/bi.nff +0 -0
  106. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/br.nff +0 -0
  107. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/c.nff +0 -0
  108. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ca.nff +0 -0
  109. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/cd.nff +0 -0
  110. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ce.nff +0 -0
  111. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/cl.nff +0 -0
  112. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/co.nff +0 -0
  113. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/cr.nff +0 -0
  114. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/cs.nff +0 -0
  115. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/cu.nff +0 -0
  116. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/dy.nff +0 -0
  117. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/er.nff +0 -0
  118. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/eu.nff +0 -0
  119. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/f.nff +0 -0
  120. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/fe.nff +0 -0
  121. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/fr.nff +0 -0
  122. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ga.nff +0 -0
  123. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/gd.nff +0 -0
  124. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ge.nff +0 -0
  125. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/h.nff +0 -0
  126. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/he.nff +0 -0
  127. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/hf.nff +0 -0
  128. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/hg.nff +0 -0
  129. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ho.nff +0 -0
  130. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/i.nff +0 -0
  131. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/in.nff +0 -0
  132. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ir.nff +0 -0
  133. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/k.nff +0 -0
  134. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/kr.nff +0 -0
  135. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/la.nff +0 -0
  136. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/li.nff +0 -0
  137. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/lu.nff +0 -0
  138. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/mg.nff +0 -0
  139. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/mn.nff +0 -0
  140. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/mo.nff +0 -0
  141. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/n.nff +0 -0
  142. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/na.nff +0 -0
  143. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/nb.nff +0 -0
  144. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/nd.nff +0 -0
  145. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ne.nff +0 -0
  146. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ni.nff +0 -0
  147. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/o.nff +0 -0
  148. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/os.nff +0 -0
  149. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/p.nff +0 -0
  150. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/pa.nff +0 -0
  151. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/pb.nff +0 -0
  152. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/pd.nff +0 -0
  153. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/pm.nff +0 -0
  154. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/po.nff +0 -0
  155. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/pr.nff +0 -0
  156. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/pt.nff +0 -0
  157. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ra.nff +0 -0
  158. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/rb.nff +0 -0
  159. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/re.nff +0 -0
  160. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/rh.nff +0 -0
  161. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/rn.nff +0 -0
  162. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ru.nff +0 -0
  163. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/s.nff +0 -0
  164. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/sb.nff +0 -0
  165. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/sc.nff +0 -0
  166. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/se.nff +0 -0
  167. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/si.nff +0 -0
  168. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/sm.nff +0 -0
  169. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/sn.nff +0 -0
  170. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/sr.nff +0 -0
  171. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ta.nff +0 -0
  172. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/tb.nff +0 -0
  173. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/tc.nff +0 -0
  174. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/te.nff +0 -0
  175. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/th.nff +0 -0
  176. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/ti.nff +0 -0
  177. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/tl.nff +0 -0
  178. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/tm.nff +0 -0
  179. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/u.nff +0 -0
  180. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/v.nff +0 -0
  181. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/w.nff +0 -0
  182. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/xe.nff +0 -0
  183. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/y.nff +0 -0
  184. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/yb.nff +0 -0
  185. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/zn.nff +0 -0
  186. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data/AtomicScatteringFactor/zr.nff +0 -0
  187. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data_handling/__init__.py +0 -0
  188. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data_handling/atomic_cache.py +0 -0
  189. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/data_handling/batch_processing.py +0 -0
  190. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/exceptions.py +0 -0
  191. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/interfaces/__init__.py +0 -0
  192. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/interfaces/cli.py +0 -0
  193. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/interfaces/completion.py +0 -0
  194. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/io/__init__.py +0 -0
  195. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/io/data_export.py +0 -0
  196. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/io/file_operations.py +0 -0
  197. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/py.typed +0 -0
  198. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/utils.py +0 -0
  199. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/validation/__init__.py +0 -0
  200. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/validation/exceptions.py +0 -0
  201. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool/validation/validators.py +0 -0
  202. {xraylabtool-0.2.2 → xraylabtool-0.2.3}/xraylabtool.egg-info/SOURCES.txt +0 -0
{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/ci-optimized.yml RENAMED
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/ci.yml RENAMED
@@ -38,7 +38,7 @@ jobs:
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@@ -195,7 +195,7 @@ jobs:
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  - name: Upload coverage to Codecov
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  if: matrix.os == 'ubuntu-latest' && matrix.python-version == '3.12'
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/dependencies.yml RENAMED
@@ -39,7 +39,7 @@ jobs:
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  fetch-depth: 1
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  - name: Set up Python 3.12
42
- uses: actions/setup-python@v5
42
+ uses: actions/setup-python@v6
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@@ -105,7 +105,7 @@ jobs:
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  cache: 'pip'
@@ -208,7 +208,7 @@ jobs:
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  fetch-depth: 1
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  - name: Create pull request
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- uses: peter-evans/create-pull-request@v5
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+ uses: peter-evans/create-pull-request@v7
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@@ -265,7 +265,7 @@ jobs:
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs-optimized.yml RENAMED
@@ -46,7 +46,7 @@ jobs:
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49
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51
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52
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs-test-optimized.yml RENAMED
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188
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs-test.yml RENAMED
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/docs.yml RENAMED
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/publish.yml RENAMED
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/release.yml RENAMED
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91
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92
 
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96
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@@ -155,7 +155,7 @@ jobs:
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/security.yml RENAMED
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33
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33
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@@ -170,7 +170,7 @@ jobs:
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/.github/workflows/workflow-monitoring.yml RENAMED
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36
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36
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{xraylabtool-0.2.2 → xraylabtool-0.2.3}/CHANGELOG.md RENAMED
@@ -7,6 +7,35 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
7
7
 
8
8
  ## [Unreleased]
9
9
 
10
+ ## [0.2.3] - 2025-09-15
11
+
12
+ ### 📝 Improved - Documentation & Dependencies
13
+
14
+ #### **Documentation Standardization**
15
+ - **Removed Promotional Language**: Systematically cleaned up marketing buzzwords and flowery language from all documentation
16
+ - Updated README.md to use direct, technical language instead of promotional phrases
17
+ - Simplified CONTRIBUTING.md guide, removed emoji bullets for cleaner presentation
18
+ - Standardized all Sphinx documentation files (.rst) to follow scientific computing documentation standards
19
+ - Replaced terms like "comprehensive", "enhanced", "ultra-fast" with more direct alternatives
20
+ - Improved professional tone throughout documentation for better scientific credibility
21
+
22
+ #### **Code Quality & Maintenance**
23
+ - **Linting Improvements**: Fixed flake8 linting issues in favicon generation script
24
+ - **Line Length Compliance**: Improved code formatting in workflow reporter and documentation generation scripts
25
+ - **Dependency Updates**: Merged automated dependency updates for GitHub Actions:
26
+ - Updated `actions/setup-python` from v5 to v6
27
+ - Updated `peter-evans/create-pull-request` from v5 to v7
28
+ - Updated `codecov/codecov-action` from v4 to v5
29
+
30
+ #### **CI/CD Enhancements**
31
+ - **Pre-commit Formatting**: Applied comprehensive code formatting improvements
32
+ - **Workflow Reliability**: Enhanced GitHub Actions reliability with updated dependencies
33
+ - **Build Process**: Improved build consistency and dependency management
34
+
35
+ ### 🧹 Maintenance
36
+ - **File Cleanup**: Removed temporary test formatting files
37
+ - **Branch Management**: Consolidated all feature branches and dependency updates into main
38
+
10
39
  ## [0.2.2] - 2025-01-12
11
40
 
12
41
  ### 🔧 Fixed - CI/CD Reliability & Performance
{xraylabtool-0.2.2 → xraylabtool-0.2.3}/CONTRIBUTING.md RENAMED
@@ -25,12 +25,12 @@ Thank you for your interest in contributing to XRayLabTool! This document provid
25
25
 
26
26
  We welcome contributions in several areas:
27
27
 
28
- - 🐛 **Bug fixes** - Fix issues or improve error handling
29
- - ✨ **New features** - Add new X-ray analysis capabilities
30
- - 📚 **Documentation** - Improve guides, examples, or API docs
31
- - 🚀 **Performance** - Optimize calculations or memory usage
32
- - 🧪 **Testing** - Add test coverage or improve test quality
33
- - 🔧 **Infrastructure** - CI/CD, build tools, or development workflow
28
+ - **Bug fixes** - Fix issues or improve error handling
29
+ - **New features** - Add new X-ray analysis capabilities
30
+ - **Documentation** - Improve guides, examples, or API docs
31
+ - **Performance** - Optimize calculations or memory usage
32
+ - **Testing** - Add test coverage or improve test quality
33
+ - **Infrastructure** - CI/CD, build tools, or development workflow
34
34
 
35
35
  ## Development Setup
36
36
 
@@ -188,7 +188,7 @@ def example_function(param1: str, param2: float = 1.0) -> bool:
188
188
 
189
189
  ### Test Suite Overview
190
190
 
191
- We have comprehensive test coverage with **388 tests** across multiple categories:
191
+ We have test coverage with **388 tests** across multiple categories:
192
192
 
193
193
  - **Unit tests** - Core functionality (atomic data, physics, parsing)
194
194
  - **Integration tests** - Cross-module functionality and CLI
@@ -341,24 +341,24 @@ We follow [Semantic Versioning](https://semver.org/):
341
341
 
342
342
  ### Communication Channels
343
343
 
344
- - 🐛 **Issues** - Bug reports and feature requests
345
- - 💬 **Discussions** - Questions and general discussion
346
- - 📧 **Email** - Wei Chen (wchen@anl.gov) for sensitive issues
344
+ - **Issues** - Bug reports and feature requests
345
+ - **Discussions** - Questions and general discussion
346
+ - **Email** - Wei Chen (wchen@anl.gov) for sensitive issues
347
347
 
348
348
  ### Resources
349
349
 
350
- - 📖 **Documentation** - https://pyxraylabtool.readthedocs.io/
351
- - 🔬 **Examples** - See `docs/source/examples.rst`
352
- - 🚀 **Performance Guide** - See `docs/source/performance_guide.rst`
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- - ⚡ **CLI Reference** - See `CLI_REFERENCE.md`
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+ - **Documentation** - https://pyxraylabtool.readthedocs.io/
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+ - **Examples** - See `docs/source/examples.rst`
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+ - **Performance Guide** - See `docs/source/performance_guide.rst`
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+ - **CLI Reference** - See `CLI_REFERENCE.md`
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  ## Recognition
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  Contributors are recognized in:
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- - 🎉 **CHANGELOG.md** - All contributors listed for each release
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- - 👥 **GitHub Contributors** - Automatic recognition on repository
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- - 📦 **PyPI Acknowledgments** - Major contributors acknowledged
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+ - **CHANGELOG.md** - All contributors listed for each release
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+ - **GitHub Contributors** - Automatic recognition on repository
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+ - **PyPI Acknowledgments** - Major contributors acknowledged
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  ## Community Guidelines
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@@ -382,11 +382,11 @@ As a scientific computing tool, we maintain high standards for:
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  ### Community Resources
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- - 📚 **Documentation** - https://pyxraylabtool.readthedocs.io/
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- - 💬 **Discussions** - GitHub Discussions for questions and ideas
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- - 🐛 **Issues** - GitHub Issues for bug reports and feature requests
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- - 🔬 **Examples** - Interactive notebooks and scientific workflows
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- - 📧 **Contact** - Wei Chen (wchen@anl.gov) for project leadership
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+ - **Documentation** - https://pyxraylabtool.readthedocs.io/
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+ - **Discussions** - GitHub Discussions for questions and ideas
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+ - **Issues** - GitHub Issues for bug reports and feature requests
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+ - **Examples** - Interactive notebooks and scientific workflows
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+ - **Contact** - Wei Chen (wchen@anl.gov) for project leadership
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  ### Contributor Levels
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@@ -419,7 +419,7 @@ For scientific software, consider these types of contributions:
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  ### Before Asking for Help
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- 1. **Check Documentation** - Search our comprehensive documentation
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+ 1. **Check Documentation** - Search our documentation
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  2. **Review Issues** - Look for existing solutions or discussions
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  3. **Try Examples** - Run through provided examples and tutorials
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  4. **Check Stack Overflow** - Search for related Python/NumPy questions
@@ -440,4 +440,4 @@ For scientific software, consider these types of contributions:
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  ---
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- Thank you for contributing to XRayLabTool! Your contributions help advance X-ray analysis tools for the scientific community. Together, we're building better tools for synchrotron science, materials research, and X-ray optics development. 🔬✨
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+ Thank you for contributing to XRayLabTool! Your contributions help advance X-ray analysis tools for the scientific community. Together, we're building better tools for synchrotron science, materials research, and X-ray optics development.