ccpem-pipeliner 1.6.0__tar.gz

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  1. ccpem_pipeliner-1.6.0/LICENSE +373 -0
  2. ccpem_pipeliner-1.6.0/PKG-INFO +176 -0
  3. ccpem_pipeliner-1.6.0/README.md +123 -0
  4. ccpem_pipeliner-1.6.0/ccpem_pipeliner.egg-info/PKG-INFO +176 -0
  5. ccpem_pipeliner-1.6.0/ccpem_pipeliner.egg-info/SOURCES.txt +938 -0
  6. ccpem_pipeliner-1.6.0/ccpem_pipeliner.egg-info/dependency_links.txt +1 -0
  7. ccpem_pipeliner-1.6.0/ccpem_pipeliner.egg-info/entry_points.txt +173 -0
  8. ccpem_pipeliner-1.6.0/ccpem_pipeliner.egg-info/requires.txt +33 -0
  9. ccpem_pipeliner-1.6.0/ccpem_pipeliner.egg-info/top_level.txt +2 -0
  10. ccpem_pipeliner-1.6.0/pipeliner/__init__.py +12 -0
  11. ccpem_pipeliner-1.6.0/pipeliner/api/__init__.py +0 -0
  12. ccpem_pipeliner-1.6.0/pipeliner/api/api_utils.py +163 -0
  13. ccpem_pipeliner-1.6.0/pipeliner/api/command_line.py +1065 -0
  14. ccpem_pipeliner-1.6.0/pipeliner/api/manage_project.py +1695 -0
  15. ccpem_pipeliner-1.6.0/pipeliner/archive_tools.py +347 -0
  16. ccpem_pipeliner-1.6.0/pipeliner/data_structure.py +695 -0
  17. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/__init__.py +0 -0
  18. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/cif_handler.py +557 -0
  19. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/deposition_tools.py +40 -0
  20. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/empiar_deposition.py +380 -0
  21. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/empiar_deposition_objects.py +562 -0
  22. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/mmcif_pdbx.dic +178604 -0
  23. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/onedep_deposition.py +678 -0
  24. ccpem_pipeliner-1.6.0/pipeliner/deposition_tools/onedep_deposition_objects.py +317 -0
  25. ccpem_pipeliner-1.6.0/pipeliner/display_tools.py +1410 -0
  26. ccpem_pipeliner-1.6.0/pipeliner/doppio_tools.py +78 -0
  27. ccpem_pipeliner-1.6.0/pipeliner/env_setup.py +87 -0
  28. ccpem_pipeliner-1.6.0/pipeliner/external_program_utils.py +139 -0
  29. ccpem_pipeliner-1.6.0/pipeliner/image_metadata_tools.py +209 -0
  30. ccpem_pipeliner-1.6.0/pipeliner/job_factory.py +306 -0
  31. ccpem_pipeliner-1.6.0/pipeliner/job_manager.py +677 -0
  32. ccpem_pipeliner-1.6.0/pipeliner/job_options.py +1940 -0
  33. ccpem_pipeliner-1.6.0/pipeliner/jobs/__init__.py +0 -0
  34. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/__init__.py +0 -0
  35. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/acedrg_job.py +431 -0
  36. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/confidence_map_job.py +484 -0
  37. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/cryodann_job.py +368 -0
  38. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/cryodrgn_abinit_het_job.py +379 -0
  39. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/cryodrgn_abinit_homo_job.py +358 -0
  40. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/cryodrgn_filter_job.py +233 -0
  41. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/cryodrgn_train_vae_job.py +933 -0
  42. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/cryovae_job.py +252 -0
  43. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/dpi_score_job.py +355 -0
  44. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/em_placement_job.py +495 -0
  45. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/emplace_local_job.py +419 -0
  46. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/flex_em_job.py +345 -0
  47. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/gemmi_model_to_map_job.py +206 -0
  48. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/gemmi_process_model_job.py +454 -0
  49. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/lafter_job.py +214 -0
  50. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/locscale_job.py +650 -0
  51. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/map_crop_pad_mask_job.py +446 -0
  52. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/map_shift_job.py +318 -0
  53. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/metalcoord_job.py +709 -0
  54. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/model_shift_job.py +305 -0
  55. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/model_validation_job.py +2205 -0
  56. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/modelcraft_job.py +476 -0
  57. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/molprobity_job.py +650 -0
  58. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/molrep_job.py +494 -0
  59. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/parakeet_job.py +2149 -0
  60. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/privateer_job.py +1373 -0
  61. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/process_predicted_model_job.py +235 -0
  62. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/proshade_job.py +586 -0
  63. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/prosmart_job.py +487 -0
  64. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/refmac_servalcat_job.py +965 -0
  65. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/ribfind_job.py +321 -0
  66. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/servalcat_difference_map_job.py +235 -0
  67. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/servalcat_mask_from_model_job.py +174 -0
  68. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/servalcat_refine_job.py +1834 -0
  69. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/servalcat_trim_job.py +338 -0
  70. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/slice_job.py +675 -0
  71. ccpem_pipeliner-1.6.0/pipeliner/jobs/ccpem/tempy_scores_job.py +749 -0
  72. ccpem_pipeliner-1.6.0/pipeliner/jobs/doppio/__init__.py +0 -0
  73. ccpem_pipeliner-1.6.0/pipeliner/jobs/doppio/doppio_edit_picks_job.py +160 -0
  74. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/__init__.py +0 -0
  75. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/autoselect_class3d_job.py +171 -0
  76. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/average_particle_ps_job.py +385 -0
  77. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/checkmysequence_job.py +376 -0
  78. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/cinderella_job.py +327 -0
  79. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/cryoef_job.py +375 -0
  80. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/cryolo_job.py +600 -0
  81. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/doublehelix_job.py +484 -0
  82. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/emda_map_mask_job.py +107 -0
  83. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/emdb_validation_analysis_job.py +1214 -0
  84. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/empiar_deposition_job.py +524 -0
  85. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/external_import_job.py +257 -0
  86. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/fetch_mapmodel_job.py +1300 -0
  87. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/findmysequence_job.py +398 -0
  88. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/icebreaker_job.py +299 -0
  89. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/moorhen_job.py +330 -0
  90. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/onedep_deposition_job.py +411 -0
  91. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/pipeliner_class_select_job.py +282 -0
  92. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/pipeliner_run_external_program_job.py +262 -0
  93. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/random_sample_job.py +237 -0
  94. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/repic_job.py +169 -0
  95. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/tempy_reff_flexfit_job.py +775 -0
  96. ccpem_pipeliner-1.6.0/pipeliner/jobs/other/tempy_reff_gmm_job.py +360 -0
  97. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/__init__.py +0 -0
  98. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/align_symmetry_job.py +172 -0
  99. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/apply_bfactor_job.py +120 -0
  100. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/apply_symmetry_job.py +151 -0
  101. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/autopick_job.py +2047 -0
  102. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/bayesianpolish_job.py +693 -0
  103. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/class2D_job.py +1203 -0
  104. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/class3D_job.py +1593 -0
  105. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/ctffind_job.py +909 -0
  106. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/ctfrefine_job.py +569 -0
  107. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/dynamight_job.py +544 -0
  108. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/external_job.py +456 -0
  109. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/extract_job.py +882 -0
  110. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/filter_map_job.py +242 -0
  111. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/flip_map_job.py +107 -0
  112. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/helical_refinement_common.py +654 -0
  113. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/import_job.py +891 -0
  114. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/initialmodel_job.py +673 -0
  115. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/joinstar_job.py +385 -0
  116. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/localres_job.py +423 -0
  117. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/manualpick_job.py +517 -0
  118. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/maskcreate_job.py +240 -0
  119. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/modelangelo_job.py +547 -0
  120. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/motioncorr_job.py +810 -0
  121. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/multibody_job.py +633 -0
  122. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/postprocess_job.py +414 -0
  123. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/rebox_rescale_map_job.py +213 -0
  124. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/reconstruct_job.py +211 -0
  125. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/refine3D_job.py +1137 -0
  126. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/refinement_common.py +142 -0
  127. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_job.py +331 -0
  128. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_autopick_job.star +75 -0
  129. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_class2d_job.star +56 -0
  130. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_class3d_job.star +79 -0
  131. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_ctffind_job.star +49 -0
  132. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_ctfrefine_job.star +38 -0
  133. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_external_job.star +50 -0
  134. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_extract_job.star +52 -0
  135. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_import_job.star +39 -0
  136. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_initialmodel_job.star +46 -0
  137. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_joinstar_job.star +37 -0
  138. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_localres_job.star +37 -0
  139. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_manualpick_job.star +43 -0
  140. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_maskcreate_job.star +33 -0
  141. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_motioncorr_job.star +50 -0
  142. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_multibody_job.star +47 -0
  143. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_polish_job.star +45 -0
  144. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_postprocess_job.star +35 -0
  145. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_refine3d_job.star +73 -0
  146. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_select_job.star +47 -0
  147. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/relion_jobstars/default_relion_subtract_job.star +36 -0
  148. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/reproject_job.py +197 -0
  149. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/select_job.py +1378 -0
  150. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/subtract_job.py +409 -0
  151. ccpem_pipeliner-1.6.0/pipeliner/jobs/relion/symmetry_expansion_job.py +257 -0
  152. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/__init__.py +0 -0
  153. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/other/__init__.py +0 -0
  154. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/other/tomo_create_mask_job.py +161 -0
  155. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/other/tomo_create_template_job.py +161 -0
  156. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/other/tomo_eulermate_job.py +120 -0
  157. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/other/tomo_ltm_job.py +761 -0
  158. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/__init__.py +0 -0
  159. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_align_job.py +830 -0
  160. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_bayesianpolish_job.py +351 -0
  161. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_class3D_job.py +380 -0
  162. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_cryocare_job.py +392 -0
  163. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_ctffind_job.py +353 -0
  164. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_ctfrefine_job.py +427 -0
  165. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_exclude_tilt_series_job.py +89 -0
  166. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_import_job.py +595 -0
  167. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_initialmodel_job.py +721 -0
  168. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_join_tomogram_starfiles.py +109 -0
  169. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_motioncorr_job.py +637 -0
  170. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_napari_picker_job.py +191 -0
  171. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_pseudosubtomo_job.py +286 -0
  172. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_reconstruct_job.py +276 -0
  173. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_reconstructparticle_job.py +486 -0
  174. ccpem_pipeliner-1.6.0/pipeliner/jobs/tomography/relion_tomo/tomo_refine3D_job.py +693 -0
  175. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/acedrg_create_ligand.json +16 -0
  176. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/ccpem_utils_atomic_model_utilities_shift_origin_nstart.json +16 -0
  177. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/ccpem_utils_map_utilities_crop_pad_mask_map.json +16 -0
  178. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/ccpem_utils_map_utilities_shift_origin_nstart.json +16 -0
  179. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/checkmysequence_atomic_model_validation.json +16 -0
  180. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cinderella_select_class_averages.json +16 -0
  181. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cinderella_select_class_averages_train.json +16 -0
  182. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/confidencemap_map_analysis.json +16 -0
  183. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryodann_select_particles.json +16 -0
  184. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryodrgn_abinit_het.json +16 -0
  185. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryodrgn_abinit_homo.json +16 -0
  186. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryodrgn_filter.json +16 -0
  187. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryodrgn_train_vae.json +16 -0
  188. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryoef_map_analysis.json +16 -0
  189. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryolo_autopick.json +16 -0
  190. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryolo_autopick_tomo.json +16 -0
  191. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/cryovae_image_analysis.json +16 -0
  192. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/doppio_manualpick_edit.json +16 -0
  193. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/doublehelix_atomic_model_utilities_assign_sequence.json +16 -0
  194. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/dpiscore_interface_validation.json +16 -0
  195. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/dynamight.json +16 -0
  196. ccpem_pipeliner-1.6.0/pipeliner/metadata_schema/em_placement_atomic_model_fit.json +16 -0
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  921. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/__init__.py +0 -0
  922. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_align_tiltseries_job.py +316 -0
  923. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_bayesianpolish.py +72 -0
  924. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_class3d.py +135 -0
  925. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_cryocare_job.py +137 -0
  926. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_ctffind.py +168 -0
  927. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_ctfrefine.py +75 -0
  928. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_import_job.py +56 -0
  929. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_initialmodel.py +79 -0
  930. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_joinstar.py +124 -0
  931. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_motioncorr.py +197 -0
  932. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_reconstruct.py +87 -0
  933. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_reconstruct_particle.py +69 -0
  934. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_refine.py +150 -0
  935. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/relion_tomo/test_tomo_subtomo.py +67 -0
  936. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/test_all_jobs.py +161 -0
  937. ccpem_pipeliner-1.6.0/pipeliner_tests/job_tests/test_job_info.py +150 -0
  938. ccpem_pipeliner-1.6.0/pipeliner_tests/test_data/__init__.py +0 -0
  939. ccpem_pipeliner-1.6.0/pyproject.toml +334 -0
  940. ccpem_pipeliner-1.6.0/setup.cfg +4 -0
@@ -0,0 +1,373 @@
1
+ Mozilla Public License Version 2.0
2
+ ==================================
3
+
4
+ 1. Definitions
5
+ --------------
6
+
7
+ 1.1. "Contributor"
8
+ means each individual or legal entity that creates, contributes to
9
+ the creation of, or owns Covered Software.
10
+
11
+ 1.2. "Contributor Version"
12
+ means the combination of the Contributions of others (if any) used
13
+ by a Contributor and that particular Contributor's Contribution.
14
+
15
+ 1.3. "Contribution"
16
+ means Covered Software of a particular Contributor.
17
+
18
+ 1.4. "Covered Software"
19
+ means Source Code Form to which the initial Contributor has attached
20
+ the notice in Exhibit A, the Executable Form of such Source Code
21
+ Form, and Modifications of such Source Code Form, in each case
22
+ including portions thereof.
23
+
24
+ 1.5. "Incompatible With Secondary Licenses"
25
+ means
26
+
27
+ (a) that the initial Contributor has attached the notice described
28
+ in Exhibit B to the Covered Software; or
29
+
30
+ (b) that the Covered Software was made available under the terms of
31
+ version 1.1 or earlier of the License, but not also under the
32
+ terms of a Secondary License.
33
+
34
+ 1.6. "Executable Form"
35
+ means any form of the work other than Source Code Form.
36
+
37
+ 1.7. "Larger Work"
38
+ means a work that combines Covered Software with other material, in
39
+ a separate file or files, that is not Covered Software.
40
+
41
+ 1.8. "License"
42
+ means this document.
43
+
44
+ 1.9. "Licensable"
45
+ means having the right to grant, to the maximum extent possible,
46
+ whether at the time of the initial grant or subsequently, any and
47
+ all of the rights conveyed by this License.
48
+
49
+ 1.10. "Modifications"
50
+ means any of the following:
51
+
52
+ (a) any file in Source Code Form that results from an addition to,
53
+ deletion from, or modification of the contents of Covered
54
+ Software; or
55
+
56
+ (b) any new file in Source Code Form that contains any Covered
57
+ Software.
58
+
59
+ 1.11. "Patent Claims" of a Contributor
60
+ means any patent claim(s), including without limitation, method,
61
+ process, and apparatus claims, in any patent Licensable by such
62
+ Contributor that would be infringed, but for the grant of the
63
+ License, by the making, using, selling, offering for sale, having
64
+ made, import, or transfer of either its Contributions or its
65
+ Contributor Version.
66
+
67
+ 1.12. "Secondary License"
68
+ means either the GNU General Public License, Version 2.0, the GNU
69
+ Lesser General Public License, Version 2.1, the GNU Affero General
70
+ Public License, Version 3.0, or any later versions of those
71
+ licenses.
72
+
73
+ 1.13. "Source Code Form"
74
+ means the form of the work preferred for making modifications.
75
+
76
+ 1.14. "You" (or "Your")
77
+ means an individual or a legal entity exercising rights under this
78
+ License. For legal entities, "You" includes any entity that
79
+ controls, is controlled by, or is under common control with You. For
80
+ purposes of this definition, "control" means (a) the power, direct
81
+ or indirect, to cause the direction or management of such entity,
82
+ whether by contract or otherwise, or (b) ownership of more than
83
+ fifty percent (50%) of the outstanding shares or beneficial
84
+ ownership of such entity.
85
+
86
+ 2. License Grants and Conditions
87
+ --------------------------------
88
+
89
+ 2.1. Grants
90
+
91
+ Each Contributor hereby grants You a world-wide, royalty-free,
92
+ non-exclusive license:
93
+
94
+ (a) under intellectual property rights (other than patent or trademark)
95
+ Licensable by such Contributor to use, reproduce, make available,
96
+ modify, display, perform, distribute, and otherwise exploit its
97
+ Contributions, either on an unmodified basis, with Modifications, or
98
+ as part of a Larger Work; and
99
+
100
+ (b) under Patent Claims of such Contributor to make, use, sell, offer
101
+ for sale, have made, import, and otherwise transfer either its
102
+ Contributions or its Contributor Version.
103
+
104
+ 2.2. Effective Date
105
+
106
+ The licenses granted in Section 2.1 with respect to any Contribution
107
+ become effective for each Contribution on the date the Contributor first
108
+ distributes such Contribution.
109
+
110
+ 2.3. Limitations on Grant Scope
111
+
112
+ The licenses granted in this Section 2 are the only rights granted under
113
+ this License. No additional rights or licenses will be implied from the
114
+ distribution or licensing of Covered Software under this License.
115
+ Notwithstanding Section 2.1(b) above, no patent license is granted by a
116
+ Contributor:
117
+
118
+ (a) for any code that a Contributor has removed from Covered Software;
119
+ or
120
+
121
+ (b) for infringements caused by: (i) Your and any other third party's
122
+ modifications of Covered Software, or (ii) the combination of its
123
+ Contributions with other software (except as part of its Contributor
124
+ Version); or
125
+
126
+ (c) under Patent Claims infringed by Covered Software in the absence of
127
+ its Contributions.
128
+
129
+ This License does not grant any rights in the trademarks, service marks,
130
+ or logos of any Contributor (except as may be necessary to comply with
131
+ the notice requirements in Section 3.4).
132
+
133
+ 2.4. Subsequent Licenses
134
+
135
+ No Contributor makes additional grants as a result of Your choice to
136
+ distribute the Covered Software under a subsequent version of this
137
+ License (see Section 10.2) or under the terms of a Secondary License (if
138
+ permitted under the terms of Section 3.3).
139
+
140
+ 2.5. Representation
141
+
142
+ Each Contributor represents that the Contributor believes its
143
+ Contributions are its original creation(s) or it has sufficient rights
144
+ to grant the rights to its Contributions conveyed by this License.
145
+
146
+ 2.6. Fair Use
147
+
148
+ This License is not intended to limit any rights You have under
149
+ applicable copyright doctrines of fair use, fair dealing, or other
150
+ equivalents.
151
+
152
+ 2.7. Conditions
153
+
154
+ Sections 3.1, 3.2, 3.3, and 3.4 are conditions of the licenses granted
155
+ in Section 2.1.
156
+
157
+ 3. Responsibilities
158
+ -------------------
159
+
160
+ 3.1. Distribution of Source Form
161
+
162
+ All distribution of Covered Software in Source Code Form, including any
163
+ Modifications that You create or to which You contribute, must be under
164
+ the terms of this License. You must inform recipients that the Source
165
+ Code Form of the Covered Software is governed by the terms of this
166
+ License, and how they can obtain a copy of this License. You may not
167
+ attempt to alter or restrict the recipients' rights in the Source Code
168
+ Form.
169
+
170
+ 3.2. Distribution of Executable Form
171
+
172
+ If You distribute Covered Software in Executable Form then:
173
+
174
+ (a) such Covered Software must also be made available in Source Code
175
+ Form, as described in Section 3.1, and You must inform recipients of
176
+ the Executable Form how they can obtain a copy of such Source Code
177
+ Form by reasonable means in a timely manner, at a charge no more
178
+ than the cost of distribution to the recipient; and
179
+
180
+ (b) You may distribute such Executable Form under the terms of this
181
+ License, or sublicense it under different terms, provided that the
182
+ license for the Executable Form does not attempt to limit or alter
183
+ the recipients' rights in the Source Code Form under this License.
184
+
185
+ 3.3. Distribution of a Larger Work
186
+
187
+ You may create and distribute a Larger Work under terms of Your choice,
188
+ provided that You also comply with the requirements of this License for
189
+ the Covered Software. If the Larger Work is a combination of Covered
190
+ Software with a work governed by one or more Secondary Licenses, and the
191
+ Covered Software is not Incompatible With Secondary Licenses, this
192
+ License permits You to additionally distribute such Covered Software
193
+ under the terms of such Secondary License(s), so that the recipient of
194
+ the Larger Work may, at their option, further distribute the Covered
195
+ Software under the terms of either this License or such Secondary
196
+ License(s).
197
+
198
+ 3.4. Notices
199
+
200
+ You may not remove or alter the substance of any license notices
201
+ (including copyright notices, patent notices, disclaimers of warranty,
202
+ or limitations of liability) contained within the Source Code Form of
203
+ the Covered Software, except that You may alter any license notices to
204
+ the extent required to remedy known factual inaccuracies.
205
+
206
+ 3.5. Application of Additional Terms
207
+
208
+ You may choose to offer, and to charge a fee for, warranty, support,
209
+ indemnity or liability obligations to one or more recipients of Covered
210
+ Software. However, You may do so only on Your own behalf, and not on
211
+ behalf of any Contributor. You must make it absolutely clear that any
212
+ such warranty, support, indemnity, or liability obligation is offered by
213
+ You alone, and You hereby agree to indemnify every Contributor for any
214
+ liability incurred by such Contributor as a result of warranty, support,
215
+ indemnity or liability terms You offer. You may include additional
216
+ disclaimers of warranty and limitations of liability specific to any
217
+ jurisdiction.
218
+
219
+ 4. Inability to Comply Due to Statute or Regulation
220
+ ---------------------------------------------------
221
+
222
+ If it is impossible for You to comply with any of the terms of this
223
+ License with respect to some or all of the Covered Software due to
224
+ statute, judicial order, or regulation then You must: (a) comply with
225
+ the terms of this License to the maximum extent possible; and (b)
226
+ describe the limitations and the code they affect. Such description must
227
+ be placed in a text file included with all distributions of the Covered
228
+ Software under this License. Except to the extent prohibited by statute
229
+ or regulation, such description must be sufficiently detailed for a
230
+ recipient of ordinary skill to be able to understand it.
231
+
232
+ 5. Termination
233
+ --------------
234
+
235
+ 5.1. The rights granted under this License will terminate automatically
236
+ if You fail to comply with any of its terms. However, if You become
237
+ compliant, then the rights granted under this License from a particular
238
+ Contributor are reinstated (a) provisionally, unless and until such
239
+ Contributor explicitly and finally terminates Your grants, and (b) on an
240
+ ongoing basis, if such Contributor fails to notify You of the
241
+ non-compliance by some reasonable means prior to 60 days after You have
242
+ come back into compliance. Moreover, Your grants from a particular
243
+ Contributor are reinstated on an ongoing basis if such Contributor
244
+ notifies You of the non-compliance by some reasonable means, this is the
245
+ first time You have received notice of non-compliance with this License
246
+ from such Contributor, and You become compliant prior to 30 days after
247
+ Your receipt of the notice.
248
+
249
+ 5.2. If You initiate litigation against any entity by asserting a patent
250
+ infringement claim (excluding declaratory judgment actions,
251
+ counter-claims, and cross-claims) alleging that a Contributor Version
252
+ directly or indirectly infringes any patent, then the rights granted to
253
+ You by any and all Contributors for the Covered Software under Section
254
+ 2.1 of this License shall terminate.
255
+
256
+ 5.3. In the event of termination under Sections 5.1 or 5.2 above, all
257
+ end user license agreements (excluding distributors and resellers) which
258
+ have been validly granted by You or Your distributors under this License
259
+ prior to termination shall survive termination.
260
+
261
+ ************************************************************************
262
+ * *
263
+ * 6. Disclaimer of Warranty *
264
+ * ------------------------- *
265
+ * *
266
+ * Covered Software is provided under this License on an "as is" *
267
+ * basis, without warranty of any kind, either expressed, implied, or *
268
+ * statutory, including, without limitation, warranties that the *
269
+ * Covered Software is free of defects, merchantable, fit for a *
270
+ * particular purpose or non-infringing. The entire risk as to the *
271
+ * quality and performance of the Covered Software is with You. *
272
+ * Should any Covered Software prove defective in any respect, You *
273
+ * (not any Contributor) assume the cost of any necessary servicing, *
274
+ * repair, or correction. This disclaimer of warranty constitutes an *
275
+ * essential part of this License. No use of any Covered Software is *
276
+ * authorized under this License except under this disclaimer. *
277
+ * *
278
+ ************************************************************************
279
+
280
+ ************************************************************************
281
+ * *
282
+ * 7. Limitation of Liability *
283
+ * -------------------------- *
284
+ * *
285
+ * Under no circumstances and under no legal theory, whether tort *
286
+ * (including negligence), contract, or otherwise, shall any *
287
+ * Contributor, or anyone who distributes Covered Software as *
288
+ * permitted above, be liable to You for any direct, indirect, *
289
+ * special, incidental, or consequential damages of any character *
290
+ * including, without limitation, damages for lost profits, loss of *
291
+ * goodwill, work stoppage, computer failure or malfunction, or any *
292
+ * and all other commercial damages or losses, even if such party *
293
+ * shall have been informed of the possibility of such damages. This *
294
+ * limitation of liability shall not apply to liability for death or *
295
+ * personal injury resulting from such party's negligence to the *
296
+ * extent applicable law prohibits such limitation. Some *
297
+ * jurisdictions do not allow the exclusion or limitation of *
298
+ * incidental or consequential damages, so this exclusion and *
299
+ * limitation may not apply to You. *
300
+ * *
301
+ ************************************************************************
302
+
303
+ 8. Litigation
304
+ -------------
305
+
306
+ Any litigation relating to this License may be brought only in the
307
+ courts of a jurisdiction where the defendant maintains its principal
308
+ place of business and such litigation shall be governed by laws of that
309
+ jurisdiction, without reference to its conflict-of-law provisions.
310
+ Nothing in this Section shall prevent a party's ability to bring
311
+ cross-claims or counter-claims.
312
+
313
+ 9. Miscellaneous
314
+ ----------------
315
+
316
+ This License represents the complete agreement concerning the subject
317
+ matter hereof. If any provision of this License is held to be
318
+ unenforceable, such provision shall be reformed only to the extent
319
+ necessary to make it enforceable. Any law or regulation which provides
320
+ that the language of a contract shall be construed against the drafter
321
+ shall not be used to construe this License against a Contributor.
322
+
323
+ 10. Versions of the License
324
+ ---------------------------
325
+
326
+ 10.1. New Versions
327
+
328
+ Mozilla Foundation is the license steward. Except as provided in Section
329
+ 10.3, no one other than the license steward has the right to modify or
330
+ publish new versions of this License. Each version will be given a
331
+ distinguishing version number.
332
+
333
+ 10.2. Effect of New Versions
334
+
335
+ You may distribute the Covered Software under the terms of the version
336
+ of the License under which You originally received the Covered Software,
337
+ or under the terms of any subsequent version published by the license
338
+ steward.
339
+
340
+ 10.3. Modified Versions
341
+
342
+ If you create software not governed by this License, and you want to
343
+ create a new license for such software, you may create and use a
344
+ modified version of this License if you rename the license and remove
345
+ any references to the name of the license steward (except to note that
346
+ such modified license differs from this License).
347
+
348
+ 10.4. Distributing Source Code Form that is Incompatible With Secondary
349
+ Licenses
350
+
351
+ If You choose to distribute Source Code Form that is Incompatible With
352
+ Secondary Licenses under the terms of this version of the License, the
353
+ notice described in Exhibit B of this License must be attached.
354
+
355
+ Exhibit A - Source Code Form License Notice
356
+ -------------------------------------------
357
+
358
+ This Source Code Form is subject to the terms of the Mozilla Public
359
+ License, v. 2.0. If a copy of the MPL was not distributed with this
360
+ file, You can obtain one at http://mozilla.org/MPL/2.0/.
361
+
362
+ If it is not possible or desirable to put the notice in a particular
363
+ file, then You may include the notice in a location (such as a LICENSE
364
+ file in a relevant directory) where a recipient would be likely to look
365
+ for such a notice.
366
+
367
+ You may add additional accurate notices of copyright ownership.
368
+
369
+ Exhibit B - "Incompatible With Secondary Licenses" Notice
370
+ ---------------------------------------------------------
371
+
372
+ This Source Code Form is "Incompatible With Secondary Licenses", as
373
+ defined by the Mozilla Public License, v. 2.0.
@@ -0,0 +1,176 @@
1
+ Metadata-Version: 2.4
2
+ Name: ccpem-pipeliner
3
+ Version: 1.6.0
4
+ Summary: CCP-EM Pipeliner
5
+ License-Expression: MPL-2.0
6
+ Project-URL: Repository, https://gitlab.com/ccpem/ccpem-pipeliner
7
+ Classifier: Development Status :: 5 - Production/Stable
8
+ Classifier: Intended Audience :: Developers
9
+ Classifier: Intended Audience :: End Users/Desktop
10
+ Classifier: Intended Audience :: Science/Research
11
+ Classifier: Programming Language :: Python :: 3 :: Only
12
+ Classifier: Programming Language :: Python :: 3.9
13
+ Classifier: Programming Language :: Python :: 3.10
14
+ Classifier: Programming Language :: Python :: 3.11
15
+ Classifier: Programming Language :: Python :: 3.12
16
+ Classifier: Programming Language :: Python :: 3.13
17
+ Classifier: Programming Language :: Python :: 3.14
18
+ Requires-Python: >=3.9
19
+ Description-Content-Type: text/markdown
20
+ License-File: LICENSE
21
+ Requires-Dist: ccpem-utils==0.0.1.dev34
22
+ Requires-Dist: gemmi==0.7.4
23
+ Requires-Dist: importlib-metadata>=3.6.0
24
+ Requires-Dist: matplotlib
25
+ Requires-Dist: mrcfile
26
+ Requires-Dist: numpy>=2.0.2
27
+ Requires-Dist: pandas
28
+ Requires-Dist: Pillow>=11.3.0
29
+ Requires-Dist: plotly
30
+ Requires-Dist: pyyaml
31
+ Requires-Dist: requests
32
+ Requires-Dist: scipy>=1.13.1
33
+ Requires-Dist: imodmodel
34
+ Requires-Dist: pdbe-mmcif-validator==0.1.92
35
+ Provides-Extra: dev
36
+ Requires-Dist: black==25.11.0; extra == "dev"
37
+ Requires-Dist: flake8==7.3.0; extra == "dev"
38
+ Requires-Dist: mypy==1.19.1; extra == "dev"
39
+ Requires-Dist: flake8-pyproject; extra == "dev"
40
+ Requires-Dist: pandas-stubs; extra == "dev"
41
+ Requires-Dist: pre-commit; extra == "dev"
42
+ Requires-Dist: pytest; extra == "dev"
43
+ Requires-Dist: sniffio; extra == "dev"
44
+ Requires-Dist: types-pillow; extra == "dev"
45
+ Requires-Dist: types-setuptools; extra == "dev"
46
+ Requires-Dist: types-pyyaml; extra == "dev"
47
+ Provides-Extra: docs
48
+ Requires-Dist: myst-parser; extra == "docs"
49
+ Requires-Dist: sphinx; extra == "docs"
50
+ Requires-Dist: sphinx-argparse; extra == "docs"
51
+ Requires-Dist: sphinx-rtd-theme; extra == "docs"
52
+ Dynamic: license-file
53
+
54
+ # CCPEM-pipeliner
55
+
56
+ [![Documentation](https://readthedocs.org/projects/ccpem-pipeliner/badge/ "Documentation on ReadTheDocs")](https://ccpem-pipeliner.readthedocs.io/)
57
+
58
+ ![ccpem-pipeliner header image](docs/source/header.png)
59
+
60
+ The CCP-EM-pipeliner is a Python library which provides the ‘business logic’ layer for
61
+ the CCP-EM software suite (v2). It can be used separately and is open source
62
+ (MPL 2.0).
63
+
64
+ Pipeliner provides command line functionality to:
65
+
66
+ - Run image processing tasks (jobs)
67
+ - Continue/overwrite existing jobs
68
+ - Create scripts for automated workflows
69
+ - Cleanup to remove tmp/unneeded files
70
+ - Create archives to preserve workflows
71
+ - Generate metadata reports
72
+ - Generate literature reference lists
73
+ - Generate results for viewing in the CCP-EM Doppio GUI
74
+
75
+ CCP-EM pipeliner allows the design of custom, automated cryoEM workflows for SPA, STA
76
+ and model building and is used as part of eBIC/DLS’s automated processing pipeliner
77
+ and the CZII CryoET Object Identification Kaggle challenge.
78
+
79
+ It produces Doppio (or RELION) projects which can be viewed and continued in the UI.
80
+ Project created in pipeliner are fully compatible with projects
81
+ created using the RELION GUI.
82
+
83
+
84
+ ## Installation
85
+
86
+ Install from PyPI with ``pip install ccpem-pipeliner``
87
+
88
+ To install the package from source navigate into the `ccpem-pipeliner` directory and
89
+ install the pipeliner with the command:
90
+
91
+ ``pip install -e .``
92
+
93
+ ## Check the installation
94
+
95
+ Once the pipeliner is installed use the command `pipeliner.check_setup` to check that
96
+ the setup is complete and the pipeliner can find the Relion programs it needs to run.
97
+
98
+ ## Documentation
99
+
100
+ Documentation is available online at:
101
+ [ccpem-pipeliner.readthedocs.io/en/latest/](https://ccpem-pipeliner.readthedocs.io/en/latest/)
102
+
103
+ To build the documentation yourself, install the documentation build requirements
104
+ as follows:
105
+
106
+ `pip install -e .[docs]`
107
+
108
+ Then navigate to the `ccpem-pipeliner/docs` directory and run the command:
109
+
110
+ `make html`
111
+
112
+ Then open the file `ccpem-pipeliner/docs/_build/html/index.html` in a web browser to access the
113
+ documentation.
114
+
115
+ ## Adding plugins
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+
117
+ To add additional job plugins the plugin must first be written as a `PipelinerJob` object.
118
+ See the [pipeliner documentation](https://ccpem-pipeliner.readthedocs.io/en/latest/source/pipeliner_jobs.html)
119
+ for a description of the format.
120
+
121
+ The plugin must then be placed in the `Pipeliner/jobs/` folder or one of its subfolders, or create a new subfolder.
122
+
123
+ Once the plugin file is in place add it to the list of entry points in `pyproject.toml`.
124
+
125
+ If `pyproject.toml` has been modified update the pipeliner by running `pip install -e .` for the changes to
126
+ take effect.
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+
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+ ## For Developers
129
+
130
+ It's a good idea to work in a virtual environment for this project. Set one up as
131
+ follows:
132
+
133
+ ```
134
+ python3 -m venv venv/
135
+ source venv/bin/activate
136
+ pip install -e .[dev]
137
+ ```
138
+
139
+ This project uses [pre-commit](https://pre-commit.com/) to run
140
+ [Black](https://black.readthedocs.io/) for code formatting,
141
+ [flake8](https://flake8.pycqa.org/) for linting and some other simple checks,
142
+ and [mypy](https://mypy.readthedocs.io/en/stable/) for type checks.
143
+
144
+ You might want to install Black separately yourself too, so you can run it from your
145
+ IDE.
146
+
147
+ According to the flake8 documentation, flake8 should not stop a git commit from going
148
+ ahead unless `flake8.strict` is set in the git config. That doesn't actually seem to
149
+ work: with the current configuration, commits fail if flake8 finds any problems. There
150
+ are some flake8 warnings that have not been fixed yet, so to get around this, flake8
151
+ checks can be disabled: `SKIP=flake8 git commit ...`
152
+
153
+ ## Unit tests
154
+
155
+ Run the tests with `pytest`.
156
+
157
+ Some tests are quite slow, these tests are skipped by default. Set the
158
+ environment variable `PIPELINER_TEST_SLOW` to a non-empty string to run the slower
159
+ tests as well.
160
+
161
+ Some tests run actual programs, which can also make the test suite take much longer to
162
+ run. Set the environment variable `PIPELINER_TEST_LIVE` to a non-empty string to run
163
+ these tests as well. Live tests will only be run if the programs needed for them are
164
+ available.
165
+
166
+ ## Contact us
167
+
168
+ For more information visit the [CCP-EM website](https://www.ccpem.ac.uk/).
169
+
170
+ The [CCP-EM mailing list](https://www.jiscmail.ac.uk/CCPEM) is a useful resource for questions about
171
+ pipeliner, RELION, and other topics relating to CryoEM data processing.
172
+
173
+ For additional help and support contact CCP-EM directly at [ccpem@stfc.ac.uk](mailto:ccpem@stfc.ac.uk).
174
+
175
+ We welcome contributions from the community. This is a public repository so if you have
176
+ feature requests or have made improvements please raise an issue or merge request.
@@ -0,0 +1,123 @@
1
+ # CCPEM-pipeliner
2
+
3
+ [![Documentation](https://readthedocs.org/projects/ccpem-pipeliner/badge/ "Documentation on ReadTheDocs")](https://ccpem-pipeliner.readthedocs.io/)
4
+
5
+ ![ccpem-pipeliner header image](docs/source/header.png)
6
+
7
+ The CCP-EM-pipeliner is a Python library which provides the ‘business logic’ layer for
8
+ the CCP-EM software suite (v2). It can be used separately and is open source
9
+ (MPL 2.0).
10
+
11
+ Pipeliner provides command line functionality to:
12
+
13
+ - Run image processing tasks (jobs)
14
+ - Continue/overwrite existing jobs
15
+ - Create scripts for automated workflows
16
+ - Cleanup to remove tmp/unneeded files
17
+ - Create archives to preserve workflows
18
+ - Generate metadata reports
19
+ - Generate literature reference lists
20
+ - Generate results for viewing in the CCP-EM Doppio GUI
21
+
22
+ CCP-EM pipeliner allows the design of custom, automated cryoEM workflows for SPA, STA
23
+ and model building and is used as part of eBIC/DLS’s automated processing pipeliner
24
+ and the CZII CryoET Object Identification Kaggle challenge.
25
+
26
+ It produces Doppio (or RELION) projects which can be viewed and continued in the UI.
27
+ Project created in pipeliner are fully compatible with projects
28
+ created using the RELION GUI.
29
+
30
+
31
+ ## Installation
32
+
33
+ Install from PyPI with ``pip install ccpem-pipeliner``
34
+
35
+ To install the package from source navigate into the `ccpem-pipeliner` directory and
36
+ install the pipeliner with the command:
37
+
38
+ ``pip install -e .``
39
+
40
+ ## Check the installation
41
+
42
+ Once the pipeliner is installed use the command `pipeliner.check_setup` to check that
43
+ the setup is complete and the pipeliner can find the Relion programs it needs to run.
44
+
45
+ ## Documentation
46
+
47
+ Documentation is available online at:
48
+ [ccpem-pipeliner.readthedocs.io/en/latest/](https://ccpem-pipeliner.readthedocs.io/en/latest/)
49
+
50
+ To build the documentation yourself, install the documentation build requirements
51
+ as follows:
52
+
53
+ `pip install -e .[docs]`
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+
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+ Then navigate to the `ccpem-pipeliner/docs` directory and run the command:
56
+
57
+ `make html`
58
+
59
+ Then open the file `ccpem-pipeliner/docs/_build/html/index.html` in a web browser to access the
60
+ documentation.
61
+
62
+ ## Adding plugins
63
+
64
+ To add additional job plugins the plugin must first be written as a `PipelinerJob` object.
65
+ See the [pipeliner documentation](https://ccpem-pipeliner.readthedocs.io/en/latest/source/pipeliner_jobs.html)
66
+ for a description of the format.
67
+
68
+ The plugin must then be placed in the `Pipeliner/jobs/` folder or one of its subfolders, or create a new subfolder.
69
+
70
+ Once the plugin file is in place add it to the list of entry points in `pyproject.toml`.
71
+
72
+ If `pyproject.toml` has been modified update the pipeliner by running `pip install -e .` for the changes to
73
+ take effect.
74
+
75
+ ## For Developers
76
+
77
+ It's a good idea to work in a virtual environment for this project. Set one up as
78
+ follows:
79
+
80
+ ```
81
+ python3 -m venv venv/
82
+ source venv/bin/activate
83
+ pip install -e .[dev]
84
+ ```
85
+
86
+ This project uses [pre-commit](https://pre-commit.com/) to run
87
+ [Black](https://black.readthedocs.io/) for code formatting,
88
+ [flake8](https://flake8.pycqa.org/) for linting and some other simple checks,
89
+ and [mypy](https://mypy.readthedocs.io/en/stable/) for type checks.
90
+
91
+ You might want to install Black separately yourself too, so you can run it from your
92
+ IDE.
93
+
94
+ According to the flake8 documentation, flake8 should not stop a git commit from going
95
+ ahead unless `flake8.strict` is set in the git config. That doesn't actually seem to
96
+ work: with the current configuration, commits fail if flake8 finds any problems. There
97
+ are some flake8 warnings that have not been fixed yet, so to get around this, flake8
98
+ checks can be disabled: `SKIP=flake8 git commit ...`
99
+
100
+ ## Unit tests
101
+
102
+ Run the tests with `pytest`.
103
+
104
+ Some tests are quite slow, these tests are skipped by default. Set the
105
+ environment variable `PIPELINER_TEST_SLOW` to a non-empty string to run the slower
106
+ tests as well.
107
+
108
+ Some tests run actual programs, which can also make the test suite take much longer to
109
+ run. Set the environment variable `PIPELINER_TEST_LIVE` to a non-empty string to run
110
+ these tests as well. Live tests will only be run if the programs needed for them are
111
+ available.
112
+
113
+ ## Contact us
114
+
115
+ For more information visit the [CCP-EM website](https://www.ccpem.ac.uk/).
116
+
117
+ The [CCP-EM mailing list](https://www.jiscmail.ac.uk/CCPEM) is a useful resource for questions about
118
+ pipeliner, RELION, and other topics relating to CryoEM data processing.
119
+
120
+ For additional help and support contact CCP-EM directly at [ccpem@stfc.ac.uk](mailto:ccpem@stfc.ac.uk).
121
+
122
+ We welcome contributions from the community. This is a public repository so if you have
123
+ feature requests or have made improvements please raise an issue or merge request.