psdi-data-conversion 0.0.32__tar.gz → 0.0.33__tar.gz

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Files changed (168) hide show
  1. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-pr.yml +0 -1
  2. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/CONTRIBUTING.md +1 -11
  3. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/PKG-INFO +5 -6
  4. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/README.md +3 -4
  5. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/report.htm +1 -1
  6. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/pyproject.toml +1 -2
  7. psdi_data_conversion-0.0.32/.github/workflows/job-deploy-azure.yml +0 -78
  8. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-cron.yml +0 -0
  9. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-deploy-production.yml +0 -0
  10. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-feature.yml +0 -0
  11. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-main.yml +0 -0
  12. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-rc-hotfix.yml +0 -0
  13. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/ci-release.yml +0 -0
  14. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-anchore-scan.yml +0 -0
  15. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-container-push.yml +0 -0
  16. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-deploy-k8s.yml +0 -0
  17. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-open-pull-request.yml +0 -0
  18. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-publish-doc.yml +0 -0
  19. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-tag.yml +0 -0
  20. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-test-gui.yml +0 -0
  21. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.github/workflows/job-test-python.yml +0 -0
  22. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/.gitignore +0 -0
  23. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/CHANGELOG.md +0 -0
  24. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/LICENSE +0 -0
  25. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/__init__.py +0 -0
  26. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/app.py +0 -0
  27. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/bin/LICENSE_ATOMSK +0 -0
  28. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/bin/LICENSE_C2X +0 -0
  29. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/bin/linux/atomsk +0 -0
  30. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/bin/linux/c2x +0 -0
  31. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/bin/mac/atomsk +0 -0
  32. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/bin/mac/c2x +0 -0
  33. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/constants.py +0 -0
  34. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/converter.py +0 -0
  35. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/converters/__init__.py +0 -0
  36. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/converters/atomsk.py +0 -0
  37. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/converters/base.py +0 -0
  38. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/converters/c2x.py +0 -0
  39. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/converters/openbabel.py +0 -0
  40. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/database.py +0 -0
  41. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/dist.py +0 -0
  42. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/file_io.py +0 -0
  43. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/log_utility.py +0 -0
  44. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/main.py +0 -0
  45. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/scripts/atomsk.sh +0 -0
  46. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/scripts/c2x.sh +0 -0
  47. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/security.py +0 -0
  48. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/accessibility.htm +0 -0
  49. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/convert.htm +0 -0
  50. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/convertato.htm +0 -0
  51. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/convertc2x.htm +0 -0
  52. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/documentation.htm +0 -0
  53. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/download.htm +0 -0
  54. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/feedback.htm +0 -0
  55. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/header-links.html +0 -0
  56. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/index-versions/header-links.html +0 -0
  57. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/index-versions/psdi-common-footer.html +0 -0
  58. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/index-versions/psdi-common-header.html +0 -0
  59. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/psdi-common-footer.html +0 -0
  60. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/content/psdi-common-header.html +0 -0
  61. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/data/data.json +0 -0
  62. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/colormode-toggle-dm.svg +0 -0
  63. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/colormode-toggle-lm.svg +0 -0
  64. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/psdi-icon-dark.svg +0 -0
  65. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/psdi-icon-light.svg +0 -0
  66. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/psdi-logo-darktext-simple.png +0 -0
  67. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/psdi-logo-darktext.png +0 -0
  68. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/psdi-logo-lighttext-simple.png +0 -0
  69. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/psdi-logo-lighttext.png +0 -0
  70. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-bluesky-black.svg +0 -0
  71. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-bluesky-white.svg +0 -0
  72. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-instagram-black.svg +0 -0
  73. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-instagram-white.svg +0 -0
  74. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-linkedin-black.png +0 -0
  75. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-linkedin-white.png +0 -0
  76. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-mastodon-black.svg +0 -0
  77. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-mastodon-white.svg +0 -0
  78. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-x-black.svg +0 -0
  79. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-x-white.svg +0 -0
  80. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-youtube-black.png +0 -0
  81. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/social-logo-youtube-white.png +0 -0
  82. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/ukri-epsr-logo-darktext.png +0 -0
  83. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/ukri-epsr-logo-lighttext.png +0 -0
  84. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/ukri-logo-darktext.png +0 -0
  85. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/img/ukri-logo-lighttext.png +0 -0
  86. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/accessibility.js +0 -0
  87. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/common.js +0 -0
  88. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/convert.js +0 -0
  89. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/convert_common.js +0 -0
  90. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/convertato.js +0 -0
  91. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/convertc2x.js +0 -0
  92. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/data.js +0 -0
  93. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/format.js +0 -0
  94. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/load_accessibility.js +0 -0
  95. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/psdi-common.js +0 -0
  96. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/javascript/report.js +0 -0
  97. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/styles/format.css +0 -0
  98. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/static/styles/psdi-common.css +0 -0
  99. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/templates/index.htm +0 -0
  100. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/testing/__init__.py +0 -0
  101. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/testing/constants.py +0 -0
  102. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/testing/conversion_callbacks.py +0 -0
  103. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/testing/conversion_test_specs.py +0 -0
  104. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/psdi_data_conversion/testing/utils.py +0 -0
  105. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/run_local.sh +0 -0
  106. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/scripts/setup_bin.py +0 -0
  107. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/1ARJ.mmcif +0 -0
  108. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/1NE6.mmcif +0 -0
  109. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/5a9z-assembly1.cif +0 -0
  110. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/Fapatite.ins +0 -0
  111. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/aceticacid.mol +0 -0
  112. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/benzyne.molden +0 -0
  113. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/caffeine-smi.tar +0 -0
  114. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/caffeine-smi.tar.gz +0 -0
  115. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/caffeine-smi.zip +0 -0
  116. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/caffeine.inchi +0 -0
  117. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/ch3cl-esp.cub +0 -0
  118. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/cyclopropane_err.mol +0 -0
  119. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/ethanol.xyz +0 -0
  120. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/fullRhinovirus.pdb +0 -0
  121. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/hemoglobin.pdb +0 -0
  122. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/nacl.cif +0 -0
  123. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/nacl.mol +0 -0
  124. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/aceticacid.log.txt +0 -0
  125. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/aceticacid.mol2 +0 -0
  126. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-2D-fastest.xyz +0 -0
  127. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-3D-best.xyz +0 -0
  128. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-ia-okx-oof4.smi +0 -0
  129. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-ia-okx-oof4l5.smi +0 -0
  130. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-ia-okx.smi +0 -0
  131. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-ia-ox.smi +0 -0
  132. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-ia.smi +0 -0
  133. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine-no-flags.smi +0 -0
  134. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine.smi +0 -0
  135. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine.xyz +0 -0
  136. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine_a_in.smi +0 -0
  137. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine_a_in_kx_f4_l5_out.smi +0 -0
  138. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine_a_in_kx_f4_out.smi +0 -0
  139. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine_a_in_kx_out.smi +0 -0
  140. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/caffeine_a_in_x_out.smi +0 -0
  141. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/error_Fapatite_ins_to_cml_OB +0 -0
  142. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/error_cyclopropane_mol_to_xyz_c2x +0 -0
  143. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/error_nacl_mol_to_xyz_atomsk +0 -0
  144. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/hemoglobin_Atomsk.xyz +0 -0
  145. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/hemoglobin_c2x.xyz +0 -0
  146. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/nacl.log +0 -0
  147. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/nacl.mol +0 -0
  148. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/quartz_OB.cif +0 -0
  149. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/quartz_OB.log.txt +0 -0
  150. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/quartz_atomsk.cif +0 -0
  151. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/quartz_atomsk.log.txt +0 -0
  152. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/standard_test.inchi +0 -0
  153. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/xyz_files-mol.zip +0 -0
  154. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/output/xyz_files.log.txt +0 -0
  155. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/periodic_dmol3.outmol +0 -0
  156. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/quartz.xyz +0 -0
  157. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/quartz_err.xyz +0 -0
  158. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/test_data/standard_test.cdxml +0 -0
  159. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/cli_test.py +0 -0
  160. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/converter_test.py +0 -0
  161. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/database_test.py +0 -0
  162. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/dist_test.py +0 -0
  163. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/file_io_test.py +0 -0
  164. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/logging_test.py +0 -0
  165. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/security_test.py +0 -0
  166. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/selenium/files/standard_test.cdxml +0 -0
  167. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/selenium/run.sh +0 -0
  168. {psdi_data_conversion-0.0.32 → psdi_data_conversion-0.0.33}/tests/selenium/selenium_tests.py +0 -0
@@ -13,7 +13,6 @@ on:
13
13
  - "Dockerfile"
14
14
  - "LICENSE"
15
15
  - "**.txt"
16
- - "startup.sh"
17
16
  - "deploy/**"
18
17
  - "scripts/fetch-common-style.*"
19
18
  - "scripts/make-index-html.sh"
@@ -352,17 +352,7 @@ The `ci-release.yml` workflow is planned to publish any new releases to PyPI aft
352
352
 
353
353
  ## Deployment
354
354
 
355
- The project is currently deployed to two locations: An Azure webserver, which was used in development, and the STFC infrastructure, which will be used in production.
356
-
357
- ### Azure Deployment
358
-
359
- Azure deployment is handled automatically by the `ci-release.yml` workflow, which triggers the `job-deploy-azure.yml` reusable workflow to perform the deployment. This should not need to be edited often.
360
-
361
- The Azure host starts the server by running the script `startup.sh`. This script can be edited to set any environmental variables which are set up to control the behaviour of the app.
362
-
363
- ### STFC Deployment
364
-
365
- STFC deployment is handled automatically by the `ci-release.yml` workflow, which triggers the `job-deploy-k8s.yml` reusable workflow to perform the deployment.
355
+ Deployment is handled by the `job-deploy-k8s.yml` reusable workflow, which is triggered from `ci-main.yml` to deploy to dev on each push to `main` and `ci-release.yml` to deploy to staging on each push to `release`. When a push to production is desired, it must be triggered manually by calling the `ci-deploy-production.yml` workflow on the `release` branch (it's set up to fail if run on any other branch).
366
356
 
367
357
  TODO - Describe details of setup
368
358
 
@@ -1,8 +1,8 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: psdi_data_conversion
3
- Version: 0.0.32
3
+ Version: 0.0.33
4
4
  Summary: Chemistry file format conversion service, provided by PSDI
5
- Project-URL: Homepage, https://psdidev2.azurewebsites.net/
5
+ Project-URL: Homepage, https://data-conversion.psdi.ac.uk/
6
6
  Project-URL: Documentation, https://psdi-uk.github.io/psdi-data-conversion/
7
7
  Project-URL: Repository, https://github.com/PSDI-UK/psdi-data-conversion
8
8
  Project-URL: Issues, https://github.com/PSDI-UK/psdi-data-conversion/issues
@@ -249,7 +249,7 @@ Version: Pre-release 2024-02-27
249
249
 
250
250
  This is the repository for the PSDI PF2 Chemistry File Format Conversion project. The goal of this project is to provide utilities to assist in converting files between the many different file formats used in chemistry, providing information on what converters are available for a given conversion and the expected quality of it, and providing multiple interfaces to perform these conversions. These interfaces are:
251
251
 
252
- - Online web service, available at https://psdidev2.azurewebsites.net
252
+ - Online web service, available at https://data-conversion.psdi.ac.uk/
253
253
  - Version of the web app you can download and run locally (e.g. if you need to convert files which exceed the online app's file size limit)
254
254
  - Command-line application, to run conversions from a terminal
255
255
  - Python library
@@ -319,9 +319,8 @@ This is the repository for the PSDI PF2 Chemistry File Format Conversion project
319
319
  - `LICENSE` (Apache Licence version 2.0)
320
320
  - `pyproject.toml` (Python project metadata and settings)
321
321
  - `README.md` (This file)
322
- - `requirements.txt` (Requirements for the Azure web app deployment of this project)
322
+ - `requirements.txt` (Requirements for the web app deployment of this project)
323
323
  - `run_local.sh` (Helper script to run the web app locally)
324
- - `startup.sh` (Startup script for the Azure web app)
325
324
 
326
325
  ## Requirements
327
326
 
@@ -567,7 +566,7 @@ The code documentation for the Python library is published online at https://psd
567
566
 
568
567
  ## Using the Online Conversion Service
569
568
 
570
- Enter https://psdidev2.azurewebsites.net in a browser. Guidance on usage is given on each page of the website.
569
+ Enter https://data-conversion.psdi.ac.uk/ in a browser. Guidance on usage is given on each page of the website.
571
570
 
572
571
  ## Running the Python/Flask app locally
573
572
 
@@ -4,7 +4,7 @@ Version: Pre-release 2024-02-27
4
4
 
5
5
  This is the repository for the PSDI PF2 Chemistry File Format Conversion project. The goal of this project is to provide utilities to assist in converting files between the many different file formats used in chemistry, providing information on what converters are available for a given conversion and the expected quality of it, and providing multiple interfaces to perform these conversions. These interfaces are:
6
6
 
7
- - Online web service, available at https://psdidev2.azurewebsites.net
7
+ - Online web service, available at https://data-conversion.psdi.ac.uk/
8
8
  - Version of the web app you can download and run locally (e.g. if you need to convert files which exceed the online app's file size limit)
9
9
  - Command-line application, to run conversions from a terminal
10
10
  - Python library
@@ -74,9 +74,8 @@ This is the repository for the PSDI PF2 Chemistry File Format Conversion project
74
74
  - `LICENSE` (Apache Licence version 2.0)
75
75
  - `pyproject.toml` (Python project metadata and settings)
76
76
  - `README.md` (This file)
77
- - `requirements.txt` (Requirements for the Azure web app deployment of this project)
77
+ - `requirements.txt` (Requirements for the web app deployment of this project)
78
78
  - `run_local.sh` (Helper script to run the web app locally)
79
- - `startup.sh` (Startup script for the Azure web app)
80
79
 
81
80
  ## Requirements
82
81
 
@@ -322,7 +321,7 @@ The code documentation for the Python library is published online at https://psd
322
321
 
323
322
  ## Using the Online Conversion Service
324
323
 
325
- Enter https://psdidev2.azurewebsites.net in a browser. Guidance on usage is given on each page of the website.
324
+ Enter https://data-conversion.psdi.ac.uk/ in a browser. Guidance on usage is given on each page of the website.
326
325
 
327
326
  ## Running the Python/Flask app locally
328
327
 
@@ -86,7 +86,7 @@
86
86
  <div class="smallGap"></div>
87
87
  <p>
88
88
  To report a missing format or conversion, please use
89
- <a href="https://psdidev2.azurewebsites.net/static/content/report.htm?origin=local">the interface on the public
89
+ <a href="https://data-conversion.psdi.ac.uk/static/content/report.htm?origin=local">the interface on the public
90
90
  web app</a>.
91
91
  </p>
92
92
  <div class="medGap"></div>
@@ -48,7 +48,7 @@ doc = ["pdoc3"]
48
48
  psdi-data-convert = "psdi_data_conversion.main:main"
49
49
 
50
50
  [project.urls]
51
- Homepage = "https://psdidev2.azurewebsites.net/"
51
+ Homepage = "https://data-conversion.psdi.ac.uk/"
52
52
  Documentation = "https://psdi-uk.github.io/psdi-data-conversion/"
53
53
  Repository = "https://github.com/PSDI-UK/psdi-data-conversion"
54
54
  Issues = "https://github.com/PSDI-UK/psdi-data-conversion/issues"
@@ -70,7 +70,6 @@ exclude = [
70
70
  "scripts/make-index-html.sh",
71
71
  "Dockerfile",
72
72
  "requirements.txt",
73
- "startup.sh",
74
73
  ]
75
74
 
76
75
  # The following lines run a script which excludes binaries for platforms other than the current from the binary.
@@ -1,78 +0,0 @@
1
- # Reusable workflow intended to be called as a job by other workflows
2
-
3
- # Deploys the project to the Azure-hosted web app
4
-
5
- # Docs for the Azure Web Apps Deploy action: https://github.com/Azure/webapps-deploy
6
- # More GitHub Actions for Azure: https://github.com/Azure/actions
7
- # More info on Python, GitHub Actions, and Azure App Service: https://aka.ms/python-webapps-actions
8
-
9
- name: Job - Deploy to Azure
10
- run-name: Deploy to Azure
11
-
12
- on:
13
- workflow_call: # allow this workflow to be called from other workflows
14
-
15
- jobs:
16
- build:
17
- runs-on: ubuntu-latest
18
-
19
- steps:
20
- - uses: actions/checkout@v4
21
-
22
- - name: Set up Python version
23
- uses: actions/setup-python@v1
24
- with:
25
- python-version: "3.12"
26
-
27
- - name: Create and start virtual environment
28
- run: |
29
- python -m venv venv
30
- source venv/bin/activate
31
-
32
- - name: Install dependencies
33
- run: pip install -r requirements.txt
34
-
35
- # Optional: Add step to run tests here (PyTest, Django test suites, etc.)
36
-
37
- - name: Zip artifact for deployment
38
- run: zip release.zip ./* -r
39
-
40
- - name: Upload artifact for deployment jobs
41
- uses: actions/upload-artifact@v4
42
- with:
43
- name: python-app
44
- path: |
45
- release.zip
46
- !venv/
47
-
48
- deploy:
49
- runs-on: ubuntu-latest
50
- needs: build
51
- environment:
52
- name: "production"
53
- url: ${{ steps.deploy-to-webapp.outputs.webapp-url }}
54
- permissions:
55
- id-token: write #This is required for requesting the JWT
56
-
57
- steps:
58
- - name: Download artifact from build job
59
- uses: actions/download-artifact@v4
60
- with:
61
- name: python-app
62
-
63
- - name: Unzip artifact for deployment
64
- run: unzip release.zip
65
-
66
- - name: Login to Azure
67
- uses: azure/login@v2
68
- with:
69
- client-id: ${{ secrets.AZUREAPPSERVICE_CLIENTID_5D29518D1EE14107A61C0D5316BD180E }}
70
- tenant-id: ${{ secrets.AZUREAPPSERVICE_TENANTID_BBA11EDFC02844E1AC766345289C1140 }}
71
- subscription-id: ${{ secrets.AZUREAPPSERVICE_SUBSCRIPTIONID_2AA47809BF8D46BD8B6335589DBE4183 }}
72
-
73
- - name: "Deploy to Azure Web App"
74
- uses: azure/webapps-deploy@v2
75
- id: deploy-to-webapp
76
- with:
77
- app-name: "PSDIDEV2"
78
- slot-name: "production"