psdi-data-conversion 0.0.31__tar.gz → 0.0.32__tar.gz

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Files changed (169) hide show
  1. psdi_data_conversion-0.0.32/.github/workflows/ci-deploy-production.yml +61 -0
  2. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/PKG-INFO +1 -1
  3. psdi_data_conversion-0.0.31/.github/workflows/ci-deploy-production.yml +0 -48
  4. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/ci-cron.yml +0 -0
  5. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/ci-feature.yml +0 -0
  6. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/ci-main.yml +0 -0
  7. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/ci-pr.yml +0 -0
  8. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/ci-rc-hotfix.yml +0 -0
  9. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/ci-release.yml +0 -0
  10. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-anchore-scan.yml +0 -0
  11. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-container-push.yml +0 -0
  12. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-deploy-azure.yml +0 -0
  13. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-deploy-k8s.yml +0 -0
  14. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-open-pull-request.yml +0 -0
  15. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-publish-doc.yml +0 -0
  16. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-tag.yml +0 -0
  17. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-test-gui.yml +0 -0
  18. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.github/workflows/job-test-python.yml +0 -0
  19. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/.gitignore +0 -0
  20. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/CHANGELOG.md +0 -0
  21. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/CONTRIBUTING.md +0 -0
  22. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/LICENSE +0 -0
  23. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/README.md +0 -0
  24. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/__init__.py +0 -0
  25. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/app.py +0 -0
  26. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/bin/LICENSE_ATOMSK +0 -0
  27. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/bin/LICENSE_C2X +0 -0
  28. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/bin/linux/atomsk +0 -0
  29. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/bin/linux/c2x +0 -0
  30. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/bin/mac/atomsk +0 -0
  31. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/bin/mac/c2x +0 -0
  32. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/constants.py +0 -0
  33. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/converter.py +0 -0
  34. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/converters/__init__.py +0 -0
  35. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/converters/atomsk.py +0 -0
  36. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/converters/base.py +0 -0
  37. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/converters/c2x.py +0 -0
  38. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/converters/openbabel.py +0 -0
  39. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/database.py +0 -0
  40. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/dist.py +0 -0
  41. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/file_io.py +0 -0
  42. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/log_utility.py +0 -0
  43. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/main.py +0 -0
  44. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/scripts/atomsk.sh +0 -0
  45. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/scripts/c2x.sh +0 -0
  46. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/security.py +0 -0
  47. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/accessibility.htm +0 -0
  48. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/convert.htm +0 -0
  49. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/convertato.htm +0 -0
  50. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/convertc2x.htm +0 -0
  51. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/documentation.htm +0 -0
  52. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/download.htm +0 -0
  53. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/feedback.htm +0 -0
  54. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/header-links.html +0 -0
  55. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/index-versions/header-links.html +0 -0
  56. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/index-versions/psdi-common-footer.html +0 -0
  57. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/index-versions/psdi-common-header.html +0 -0
  58. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/psdi-common-footer.html +0 -0
  59. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/psdi-common-header.html +0 -0
  60. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/content/report.htm +0 -0
  61. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/data/data.json +0 -0
  62. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/colormode-toggle-dm.svg +0 -0
  63. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/colormode-toggle-lm.svg +0 -0
  64. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/psdi-icon-dark.svg +0 -0
  65. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/psdi-icon-light.svg +0 -0
  66. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/psdi-logo-darktext-simple.png +0 -0
  67. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/psdi-logo-darktext.png +0 -0
  68. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/psdi-logo-lighttext-simple.png +0 -0
  69. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/psdi-logo-lighttext.png +0 -0
  70. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-bluesky-black.svg +0 -0
  71. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-bluesky-white.svg +0 -0
  72. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-instagram-black.svg +0 -0
  73. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-instagram-white.svg +0 -0
  74. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-linkedin-black.png +0 -0
  75. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-linkedin-white.png +0 -0
  76. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-mastodon-black.svg +0 -0
  77. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-mastodon-white.svg +0 -0
  78. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-x-black.svg +0 -0
  79. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-x-white.svg +0 -0
  80. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-youtube-black.png +0 -0
  81. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/social-logo-youtube-white.png +0 -0
  82. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/ukri-epsr-logo-darktext.png +0 -0
  83. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/ukri-epsr-logo-lighttext.png +0 -0
  84. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/ukri-logo-darktext.png +0 -0
  85. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/img/ukri-logo-lighttext.png +0 -0
  86. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/accessibility.js +0 -0
  87. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/common.js +0 -0
  88. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/convert.js +0 -0
  89. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/convert_common.js +0 -0
  90. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/convertato.js +0 -0
  91. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/convertc2x.js +0 -0
  92. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/data.js +0 -0
  93. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/format.js +0 -0
  94. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/load_accessibility.js +0 -0
  95. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/psdi-common.js +0 -0
  96. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/javascript/report.js +0 -0
  97. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/styles/format.css +0 -0
  98. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/static/styles/psdi-common.css +0 -0
  99. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/templates/index.htm +0 -0
  100. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/testing/__init__.py +0 -0
  101. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/testing/constants.py +0 -0
  102. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/testing/conversion_callbacks.py +0 -0
  103. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/testing/conversion_test_specs.py +0 -0
  104. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/psdi_data_conversion/testing/utils.py +0 -0
  105. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/pyproject.toml +0 -0
  106. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/run_local.sh +0 -0
  107. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/scripts/setup_bin.py +0 -0
  108. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/1ARJ.mmcif +0 -0
  109. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/1NE6.mmcif +0 -0
  110. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/5a9z-assembly1.cif +0 -0
  111. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/Fapatite.ins +0 -0
  112. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/aceticacid.mol +0 -0
  113. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/benzyne.molden +0 -0
  114. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/caffeine-smi.tar +0 -0
  115. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/caffeine-smi.tar.gz +0 -0
  116. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/caffeine-smi.zip +0 -0
  117. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/caffeine.inchi +0 -0
  118. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/ch3cl-esp.cub +0 -0
  119. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/cyclopropane_err.mol +0 -0
  120. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/ethanol.xyz +0 -0
  121. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/fullRhinovirus.pdb +0 -0
  122. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/hemoglobin.pdb +0 -0
  123. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/nacl.cif +0 -0
  124. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/nacl.mol +0 -0
  125. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/aceticacid.log.txt +0 -0
  126. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/aceticacid.mol2 +0 -0
  127. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-2D-fastest.xyz +0 -0
  128. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-3D-best.xyz +0 -0
  129. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-ia-okx-oof4.smi +0 -0
  130. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-ia-okx-oof4l5.smi +0 -0
  131. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-ia-okx.smi +0 -0
  132. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-ia-ox.smi +0 -0
  133. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-ia.smi +0 -0
  134. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine-no-flags.smi +0 -0
  135. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine.smi +0 -0
  136. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine.xyz +0 -0
  137. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine_a_in.smi +0 -0
  138. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine_a_in_kx_f4_l5_out.smi +0 -0
  139. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine_a_in_kx_f4_out.smi +0 -0
  140. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine_a_in_kx_out.smi +0 -0
  141. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/caffeine_a_in_x_out.smi +0 -0
  142. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/error_Fapatite_ins_to_cml_OB +0 -0
  143. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/error_cyclopropane_mol_to_xyz_c2x +0 -0
  144. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/error_nacl_mol_to_xyz_atomsk +0 -0
  145. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/hemoglobin_Atomsk.xyz +0 -0
  146. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/hemoglobin_c2x.xyz +0 -0
  147. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/nacl.log +0 -0
  148. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/nacl.mol +0 -0
  149. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/quartz_OB.cif +0 -0
  150. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/quartz_OB.log.txt +0 -0
  151. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/quartz_atomsk.cif +0 -0
  152. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/quartz_atomsk.log.txt +0 -0
  153. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/standard_test.inchi +0 -0
  154. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/xyz_files-mol.zip +0 -0
  155. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/output/xyz_files.log.txt +0 -0
  156. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/periodic_dmol3.outmol +0 -0
  157. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/quartz.xyz +0 -0
  158. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/quartz_err.xyz +0 -0
  159. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/test_data/standard_test.cdxml +0 -0
  160. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/cli_test.py +0 -0
  161. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/converter_test.py +0 -0
  162. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/database_test.py +0 -0
  163. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/dist_test.py +0 -0
  164. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/file_io_test.py +0 -0
  165. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/logging_test.py +0 -0
  166. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/security_test.py +0 -0
  167. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/selenium/files/standard_test.cdxml +0 -0
  168. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/selenium/run.sh +0 -0
  169. {psdi_data_conversion-0.0.31 → psdi_data_conversion-0.0.32}/tests/selenium/selenium_tests.py +0 -0
@@ -0,0 +1,61 @@
1
+ # Workflow for manually triggering deployment of latest release version to the production environment
2
+
3
+ # It is intended that this workflow be manually triggered after the 'ci-release.yml' job has been shown
4
+ # to successfully deploy the latest release version to the staging cluster.
5
+
6
+ # To be more specific, this workflow deploys the container in the GitHub Container Registry namespace for this
7
+ # repo whose tag corresponds to the highest version number, while only considering tags of the form 'v*.*.*',
8
+ # where '*' signify non-negative integers.
9
+
10
+ name: CI - Deploy to production cluster
11
+ run-name: CI - Deploy to production cluster
12
+ on:
13
+ workflow_dispatch:
14
+
15
+ jobs:
16
+ check-branch:
17
+ # Check that this job is being run on the release branch
18
+ runs-on: psdi-uk-runners
19
+ steps:
20
+ - name: Check branch (success)
21
+ if: github.ref == 'refs/heads/release'
22
+ run: echo "Success - this is being run on the 'release' branch"
23
+ - name: Check branch (failure)
24
+ if: github.ref != 'refs/heads/release'
25
+ run: |
26
+ echo "ERROR: This workflow can only be run on the 'release' branch"
27
+ false # Command that always fails, to signal the job to fail
28
+
29
+ get-latest-release-tag:
30
+ # run on our self hosted github runners enabling access to STFC infrastructure
31
+ runs-on: psdi-uk-runners
32
+ needs: check-branch
33
+ outputs:
34
+ tag: ${{ steps.get-tag.outputs.TARGET_TAG }}
35
+ steps:
36
+ - uses: actions/checkout@v4
37
+ - name: Get latest tag in the relase branch
38
+ id: get-tag
39
+ run: |
40
+ # Use GitHub CR API to get list of all tags
41
+ GHCR_TOKEN=$(echo -n "${{ secrets.GITHUB_TOKEN }}" | base64 -w 0)
42
+ echo "Requesting list of tags from GitHub CR for repo..."
43
+ RESPONSE=$(curl -s -H "Authorization: Bearer $GHCR_TOKEN" "https://ghcr.io/v2/psdi-uk/psdi-data-conversion/data-conversion/tags/list")
44
+ echo "Response recieved = $RESPONSE"
45
+ # Extract only the tags corresponding to releases, i.e. of the form 'v*.*.*'
46
+ echo "Extracting tags from response..."
47
+ TAGS=$(echo "$RESPONSE" | jq -r '."tags"[]' | grep -E '^v[0-9]+\.[0-9]+\.[0-9]+')
48
+ echo "Extracted tags = $TAGS"
49
+ # Find the highest version number
50
+ TARGET_TAG=$(echo "$TAGS" | sort -V | tail -n 1)
51
+ echo "TARGET_TAG=$TARGET_TAG" >> "$GITHUB_OUTPUT"
52
+ echo "Highest version tag found to be = $TARGET_TAG"
53
+
54
+ # Deploy container with tag to production environment
55
+ deploy-stfc-production-k8s:
56
+ needs: get-latest-release-tag
57
+ uses: ./.github/workflows/job-deploy-k8s.yml # use the callable deploy job
58
+ secrets: inherit # pass all secrets for the environment
59
+ with:
60
+ container_tag: ${{ needs.get-latest-release-tag.outputs.tag }}
61
+ environment: production
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: psdi_data_conversion
3
- Version: 0.0.31
3
+ Version: 0.0.32
4
4
  Summary: Chemistry file format conversion service, provided by PSDI
5
5
  Project-URL: Homepage, https://psdidev2.azurewebsites.net/
6
6
  Project-URL: Documentation, https://psdi-uk.github.io/psdi-data-conversion/
@@ -1,48 +0,0 @@
1
- # Workflow for manually triggering deployment of latest release version to the production environment
2
-
3
- # It is intended that this workflow be manually triggered after the 'ci-release.yml' job has been shown
4
- # to successfully deploy the latest release version to the staging cluster.
5
-
6
- # To be more specific, this workflow deploys the container in the GitHub Container Registry namespace for this
7
- # repo whose tag corresponds to the highest version number, while only considering tags of the form 'v*.*.*',
8
- # where '*' signify non-negative integers.
9
-
10
- name: CI - Deploy to production cluster
11
- run-name: CI - Deploy to production cluster
12
- on:
13
- workflow_dispatch:
14
-
15
- jobs:
16
-
17
- get-latest-release-tag:
18
- # run on our self hosted github runners enabling access to STFC infrastructure
19
- runs-on: psdi-uk-runners
20
- outputs:
21
- tag: ${{ steps.get-tag.outputs.TARGET_TAG }}
22
- steps:
23
- - uses: actions/checkout@v4
24
- - name: Get latest tag in the relase branch
25
- id: get-tag
26
- run: |
27
- # Use GitHub CR API to get list of all tags
28
- GHCR_TOKEN=$(echo -n "${{ secrets.GITHUB_TOKEN }}" | base64 -w 0)
29
- echo "Requesting list of tags from GitHub CR for repo..."
30
- RESPONSE=$(curl -s -H "Authorization: Bearer $GHCR_TOKEN" "https://ghcr.io/v2/psdi-uk/psdi-data-conversion/data-conversion/tags/list")
31
- echo "Response recieved = $RESPONSE"
32
- # Extract only the tags corresponding to releases, i.e. of the form 'v*.*.*'
33
- echo "Extracting tags from response..."
34
- TAGS=$(echo "$RESPONSE" | jq -r '."tags"[]' | grep -E '^v[0-9]+\.[0-9]+\.[0-9]+')
35
- echo "Extracted tags = $TAGS"
36
- # Find the highest version number
37
- TARGET_TAG=$(echo "$TAGS" | sort -V | tail -n 1)
38
- echo "TARGET_TAG=$TARGET_TAG" >> "$GITHUB_OUTPUT"
39
- echo "Highest version tag found to be = $TARGET_TAG"
40
-
41
- # Deploy container with tag to production environment
42
- deploy-stfc-production-k8s:
43
- needs: get-latest-release-tag
44
- uses: ./.github/workflows/job-deploy-k8s.yml # use the callable deploy job
45
- secrets: inherit # pass all secrets for the environment
46
- with:
47
- container_tag: ${{ needs.get-latest-release-tag.outputs.tag }}
48
- environment: production