CodeEntropy 2.4.2__tar.gz → 2.4.3__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (364) hide show
  1. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/release.yaml +2 -2
  2. {codeentropy-2.4.2 → codeentropy-2.4.3}/CITATION.cff +1 -1
  3. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/__init__.py +1 -1
  4. {codeentropy-2.4.2 → codeentropy-2.4.3}/PKG-INFO +1 -1
  5. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/CONTRIBUTING.md +0 -0
  6. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/ISSUE_TEMPLATE/bug_report.md +0 -0
  7. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/ISSUE_TEMPLATE/config.yml +0 -0
  8. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/ISSUE_TEMPLATE/documentation.md +0 -0
  9. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/ISSUE_TEMPLATE/feature_request.md +0 -0
  10. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/ISSUE_TEMPLATE/general_report.md +0 -0
  11. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/PULL_REQUEST_TEMPLATE.md +0 -0
  12. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/renovate.json +0 -0
  13. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/coveralls-main.yaml +0 -0
  14. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/daily.yaml +0 -0
  15. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/pr.yaml +0 -0
  16. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/update-copyright-years-in-license-file.yaml +0 -0
  17. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/update_regression_baselines.yaml +0 -0
  18. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/weekly-docs.yaml +0 -0
  19. {codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/weekly-regression.yaml +0 -0
  20. {codeentropy-2.4.2 → codeentropy-2.4.3}/.gitignore +0 -0
  21. {codeentropy-2.4.2 → codeentropy-2.4.3}/.pre-commit-config.yaml +0 -0
  22. {codeentropy-2.4.2 → codeentropy-2.4.3}/CODE_OF_CONDUCT.md +0 -0
  23. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/__main__.py +0 -0
  24. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/cli.py +0 -0
  25. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/config/__init__.py +0 -0
  26. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/config/argparse.py +0 -0
  27. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/config/runtime.py +0 -0
  28. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/core/__init__.py +0 -0
  29. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/core/dask_clusters.py +0 -0
  30. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/core/logging.py +0 -0
  31. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/__init__.py +0 -0
  32. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/configurational.py +0 -0
  33. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/graph.py +0 -0
  34. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/nodes/__init__.py +0 -0
  35. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/nodes/aggregate.py +0 -0
  36. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/nodes/configurational.py +0 -0
  37. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/nodes/orientational.py +0 -0
  38. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/nodes/vibrational.py +0 -0
  39. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/orientational.py +0 -0
  40. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/vibrational.py +0 -0
  41. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/water.py +0 -0
  42. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/entropy/workflow.py +0 -0
  43. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/__init__.py +0 -0
  44. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/axes.py +0 -0
  45. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/__init__.py +0 -0
  46. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/angle_observations.py +0 -0
  47. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/conformational_state_builder.py +0 -0
  48. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/kernels.py +0 -0
  49. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/peak_detection.py +0 -0
  50. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/state_assignment.py +0 -0
  51. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/dihedrals/topology.py +0 -0
  52. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/execution/__init__.py +0 -0
  53. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/execution/chunks.py +0 -0
  54. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/execution/policy.py +0 -0
  55. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/execution/reducers.py +0 -0
  56. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/execution/scheduler.py +0 -0
  57. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/execution/tasks.py +0 -0
  58. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/forces.py +0 -0
  59. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/graph/__init__.py +0 -0
  60. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/graph/conformation_dag.py +0 -0
  61. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/graph/frame_dag.py +0 -0
  62. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/graph/level_dag.py +0 -0
  63. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/hierarchy.py +0 -0
  64. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/linalg.py +0 -0
  65. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/neighbors.py +0 -0
  66. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/__init__.py +0 -0
  67. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/accumulators.py +0 -0
  68. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/axes_topology.py +0 -0
  69. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/beads.py +0 -0
  70. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/covariance.py +0 -0
  71. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/detect_levels.py +0 -0
  72. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/nodes/detect_molecules.py +0 -0
  73. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/levels/search.py +0 -0
  74. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/molecules/__init__.py +0 -0
  75. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/molecules/grouping.py +0 -0
  76. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/results/__init__.py +0 -0
  77. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/results/reporter.py +0 -0
  78. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/trajectory/__init__.py +0 -0
  79. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/trajectory/frames.py +0 -0
  80. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/trajectory/mda.py +0 -0
  81. {codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/trajectory/source.py +0 -0
  82. {codeentropy-2.4.2 → codeentropy-2.4.3}/LICENSE +0 -0
  83. {codeentropy-2.4.2 → codeentropy-2.4.3}/README.md +0 -0
  84. {codeentropy-2.4.2 → codeentropy-2.4.3}/conda-recipe/meta.yaml +0 -0
  85. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/Makefile +0 -0
  86. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/README.md +0 -0
  87. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/_static/README.md +0 -0
  88. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/_static/custom.css +0 -0
  89. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/_static/logos/biosim-codeentropy_logo_dark.png +0 -0
  90. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/_static/logos/biosim-codeentropy_logo_light.png +0 -0
  91. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/_templates/README.md +0 -0
  92. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.cli.rst +0 -0
  93. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.config.argparse.rst +0 -0
  94. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.config.rst +0 -0
  95. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.config.runtime.rst +0 -0
  96. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.core.dask_clusters.rst +0 -0
  97. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.core.logging.rst +0 -0
  98. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.core.rst +0 -0
  99. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.configurational.rst +0 -0
  100. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.graph.rst +0 -0
  101. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.nodes.aggregate.rst +0 -0
  102. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.nodes.configurational.rst +0 -0
  103. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.nodes.orientational.rst +0 -0
  104. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.nodes.rst +0 -0
  105. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.nodes.vibrational.rst +0 -0
  106. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.orientational.rst +0 -0
  107. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.rst +0 -0
  108. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.vibrational.rst +0 -0
  109. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.water.rst +0 -0
  110. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.entropy.workflow.rst +0 -0
  111. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.axes.rst +0 -0
  112. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.angle_observations.rst +0 -0
  113. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.conformational_state_builder.rst +0 -0
  114. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.kernels.rst +0 -0
  115. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.peak_detection.rst +0 -0
  116. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.rst +0 -0
  117. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.state_assignment.rst +0 -0
  118. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.dihedrals.topology.rst +0 -0
  119. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.execution.chunks.rst +0 -0
  120. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.execution.policy.rst +0 -0
  121. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.execution.reducers.rst +0 -0
  122. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.execution.rst +0 -0
  123. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.execution.scheduler.rst +0 -0
  124. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.execution.tasks.rst +0 -0
  125. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.forces.rst +0 -0
  126. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.graph.conformation_dag.rst +0 -0
  127. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.graph.frame_dag.rst +0 -0
  128. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.graph.level_dag.rst +0 -0
  129. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.graph.rst +0 -0
  130. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.hierarchy.rst +0 -0
  131. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.linalg.rst +0 -0
  132. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.neighbors.rst +0 -0
  133. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.accumulators.rst +0 -0
  134. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.axes_topology.rst +0 -0
  135. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.beads.rst +0 -0
  136. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.covariance.rst +0 -0
  137. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.detect_levels.rst +0 -0
  138. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.detect_molecules.rst +0 -0
  139. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.nodes.rst +0 -0
  140. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.rst +0 -0
  141. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.levels.search.rst +0 -0
  142. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.molecules.grouping.rst +0 -0
  143. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.molecules.rst +0 -0
  144. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.results.reporter.rst +0 -0
  145. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.results.rst +0 -0
  146. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.rst +0 -0
  147. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.trajectory.frames.rst +0 -0
  148. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.trajectory.mda.rst +0 -0
  149. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.trajectory.rst +0 -0
  150. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/CodeEntropy.trajectory.source.rst +0 -0
  151. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/api/modules.rst +0 -0
  152. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/conf.py +0 -0
  153. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/config.yaml +0 -0
  154. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/developer_guide.rst +0 -0
  155. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/faq.rst +0 -0
  156. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/getting_started.rst +0 -0
  157. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/index.rst +0 -0
  158. {codeentropy-2.4.2 → codeentropy-2.4.3}/docs/science.rst +0 -0
  159. {codeentropy-2.4.2 → codeentropy-2.4.3}/pyproject.toml +0 -0
  160. {codeentropy-2.4.2 → codeentropy-2.4.3}/readthedocs.yml +0 -0
  161. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/__init__.py +0 -0
  162. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/axes_off.json +0 -0
  163. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json +0 -0
  164. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/default.json +0 -0
  165. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/frame_window.json +0 -0
  166. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/grouping_each.json +0 -0
  167. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/rad.json +0 -0
  168. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzaldehyde/selection_subset.json +0 -0
  169. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/axes_off.json +0 -0
  170. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/combined_forcetorque_off.json +0 -0
  171. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/default.json +0 -0
  172. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/frame_window.json +0 -0
  173. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/grouping_each.json +0 -0
  174. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/rad.json +0 -0
  175. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/benzene/selection_subset.json +0 -0
  176. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/axes_off.json +0 -0
  177. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json +0 -0
  178. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/default.json +0 -0
  179. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/frame_window.json +0 -0
  180. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/grouping_each.json +0 -0
  181. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/rad.json +0 -0
  182. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/cyclohexane/selection_subset.json +0 -0
  183. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/dna/axes_off.json +0 -0
  184. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/dna/combined_forcetorque_off.json +0 -0
  185. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/dna/default.json +0 -0
  186. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/regression/baselines/dna/frame_window.json +0 -0
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  358. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/CodeEntropy/levels/test_neighbors.py +0 -0
  359. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/CodeEntropy/levels/test_search.py +0 -0
  360. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/CodeEntropy/molecules/test_grouping.py +0 -0
  361. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/CodeEntropy/results/test_reporter.py +0 -0
  362. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/CodeEntropy/trajectory/test_frames.py +0 -0
  363. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/CodeEntropy/trajectory/test_source.py +0 -0
  364. {codeentropy-2.4.2 → codeentropy-2.4.3}/tests/unit/conftest.py +0 -0
{codeentropy-2.4.2 → codeentropy-2.4.3}/.github/workflows/release.yaml RENAMED
@@ -113,7 +113,7 @@ jobs:
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  steps:
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  - name: create release
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  id: create_release
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- uses: softprops/action-gh-release@a06a81a03ee405af7f2048a818ed3f03bbf83c7b # v2.5.0
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+ uses: softprops/action-gh-release@3d0d9888cb7fd7b750713d6e236d1fcb99157228 # v3.0.2
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  with:
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  name: v${{ github.event.inputs.version }}
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  generate_release_notes: true
@@ -151,7 +151,7 @@ jobs:
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  curl -sSf "${ZULIP_SITE}/api/v1/messages" \
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  -u "${ZULIP_BOT_EMAIL}:${ZULIP_BOT_API_KEY}" \
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  --data-urlencode type=stream \
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- --data-urlencode "to=announcement" \
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+ --data-urlencode "to=announcements" \
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  --data-urlencode "topic=software releases" \
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  --data-urlencode "content=${CONTENT}"
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{codeentropy-2.4.2 → codeentropy-2.4.3}/CITATION.cff RENAMED
@@ -76,5 +76,5 @@ keywords:
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  - biomolecular simulations
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  - protein flexibility
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  license: MIT
79
- version: 2.4.2
79
+ version: 2.4.3
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  date-released: '2026-08-26'
{codeentropy-2.4.2 → codeentropy-2.4.3}/CodeEntropy/__init__.py RENAMED
@@ -8,4 +8,4 @@ entropy estimates, supporting a wide range of applications in molecular simulati
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  and statistical mechanics.
9
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  """
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- __version__ = "2.4.2"
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+ __version__ = "2.4.3"
{codeentropy-2.4.2 → codeentropy-2.4.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.5
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2
  Name: CodeEntropy
3
- Version: 2.4.2
3
+ Version: 2.4.3
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4
  Summary: CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.
5
5
  Keywords: entropy,macromolecular systems,MD simulation
6
6
  Author-email: Arghya 'Argo' Chakravorty <arghyac@umich.edu>, Donald Chung-HK <donald.chung@stfc.ac.uk>, Sarah Fegan <sarah.fegan@stfc.ac.uk>, James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Sarah Harris <sarah.harris@sheffield.ac.uk>, Richard Henchman <rhen7213@uni.sydney.edu.au>, Jonathan Higham <j.higham4@lancaster.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>, Ioana Papa <iapapa1@sheffield.ac.uk>
{codeentropy-2.4.2 → codeentropy-2.4.3}/.gitignore RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/LICENSE RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/README.md RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/docs/Makefile RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/docs/README.md RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/docs/conf.py RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/docs/faq.rst RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/docs/index.rst RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/pyproject.toml RENAMED
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{codeentropy-2.4.2 → codeentropy-2.4.3}/readthedocs.yml RENAMED
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