CodeEntropy 2.2.2__tar.gz → 2.2.3__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 (314) hide show
  1. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/daily.yaml +0 -1
  2. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/pr.yaml +0 -12
  3. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/update_regression_baselines.yaml +0 -1
  4. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/weekly-docs.yaml +0 -1
  5. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/weekly-regression.yaml +0 -8
  6. {codeentropy-2.2.2 → codeentropy-2.2.3}/CITATION.cff +2 -2
  7. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/__init__.py +1 -1
  8. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/dihedrals.py +6 -2
  9. {codeentropy-2.2.2 → codeentropy-2.2.3}/PKG-INFO +1 -1
  10. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/CONTRIBUTING.md +0 -0
  11. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/ISSUE_TEMPLATE/bug_report.md +0 -0
  12. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/ISSUE_TEMPLATE/config.yml +0 -0
  13. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/ISSUE_TEMPLATE/documentation.md +0 -0
  14. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/ISSUE_TEMPLATE/feature_request.md +0 -0
  15. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/ISSUE_TEMPLATE/general_report.md +0 -0
  16. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/PULL_REQUEST_TEMPLATE.md +0 -0
  17. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/renovate.json +0 -0
  18. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/release.yaml +0 -0
  19. {codeentropy-2.2.2 → codeentropy-2.2.3}/.github/workflows/update-copyright-years-in-license-file.yaml +0 -0
  20. {codeentropy-2.2.2 → codeentropy-2.2.3}/.gitignore +0 -0
  21. {codeentropy-2.2.2 → codeentropy-2.2.3}/.pre-commit-config.yaml +0 -0
  22. {codeentropy-2.2.2 → codeentropy-2.2.3}/CODE_OF_CONDUCT.md +0 -0
  23. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/__main__.py +0 -0
  24. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/cli.py +0 -0
  25. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/config/__init__.py +0 -0
  26. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/config/argparse.py +0 -0
  27. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/config/runtime.py +0 -0
  28. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/core/__init__.py +0 -0
  29. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/core/logging.py +0 -0
  30. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/__init__.py +0 -0
  31. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/configurational.py +0 -0
  32. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/graph.py +0 -0
  33. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/nodes/__init__.py +0 -0
  34. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/nodes/aggregate.py +0 -0
  35. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/nodes/configurational.py +0 -0
  36. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/nodes/orientational.py +0 -0
  37. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/nodes/vibrational.py +0 -0
  38. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/orientational.py +0 -0
  39. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/vibrational.py +0 -0
  40. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/water.py +0 -0
  41. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/entropy/workflow.py +0 -0
  42. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/__init__.py +0 -0
  43. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/axes.py +0 -0
  44. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/forces.py +0 -0
  45. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/frame_dag.py +0 -0
  46. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/hierarchy.py +0 -0
  47. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/level_dag.py +0 -0
  48. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/linalg.py +0 -0
  49. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/mda.py +0 -0
  50. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/neighbors.py +0 -0
  51. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/__init__.py +0 -0
  52. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/accumulators.py +0 -0
  53. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/beads.py +0 -0
  54. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/conformations.py +0 -0
  55. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/covariance.py +0 -0
  56. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/detect_levels.py +0 -0
  57. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/detect_molecules.py +0 -0
  58. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/nodes/find_neighbors.py +0 -0
  59. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/search.py +0 -0
  60. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/molecules/__init__.py +0 -0
  61. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/molecules/grouping.py +0 -0
  62. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/results/__init__.py +0 -0
  63. {codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/results/reporter.py +0 -0
  64. {codeentropy-2.2.2 → codeentropy-2.2.3}/LICENSE +0 -0
  65. {codeentropy-2.2.2 → codeentropy-2.2.3}/README.md +0 -0
  66. {codeentropy-2.2.2 → codeentropy-2.2.3}/conda-recipe/meta.yaml +0 -0
  67. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/Makefile +0 -0
  68. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/README.md +0 -0
  69. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/_static/README.md +0 -0
  70. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/_static/custom.css +0 -0
  71. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/_static/logos/biosim-codeentropy_logo_dark.png +0 -0
  72. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/_static/logos/biosim-codeentropy_logo_light.png +0 -0
  73. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/_templates/README.md +0 -0
  74. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.cli.rst +0 -0
  75. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.config.argparse.rst +0 -0
  76. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.config.rst +0 -0
  77. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.config.runtime.rst +0 -0
  78. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.core.logging.rst +0 -0
  79. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.core.rst +0 -0
  80. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.configurational.rst +0 -0
  81. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.graph.rst +0 -0
  82. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.nodes.aggregate.rst +0 -0
  83. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.nodes.configurational.rst +0 -0
  84. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.nodes.rst +0 -0
  85. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.nodes.vibrational.rst +0 -0
  86. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.orientational.rst +0 -0
  87. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.rst +0 -0
  88. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.vibrational.rst +0 -0
  89. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.water.rst +0 -0
  90. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.entropy.workflow.rst +0 -0
  91. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.axes.rst +0 -0
  92. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.dihedrals.rst +0 -0
  93. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.forces.rst +0 -0
  94. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.frame_dag.rst +0 -0
  95. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.hierarchy.rst +0 -0
  96. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.level_dag.rst +0 -0
  97. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.linalg.rst +0 -0
  98. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.mda.rst +0 -0
  99. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.accumulators.rst +0 -0
  100. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.beads.rst +0 -0
  101. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.conformations.rst +0 -0
  102. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.covariance.rst +0 -0
  103. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.detect_levels.rst +0 -0
  104. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.detect_molecules.rst +0 -0
  105. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.nodes.rst +0 -0
  106. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.levels.rst +0 -0
  107. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.molecules.grouping.rst +0 -0
  108. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.molecules.rst +0 -0
  109. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.results.reporter.rst +0 -0
  110. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.results.rst +0 -0
  111. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/CodeEntropy.rst +0 -0
  112. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/api/modules.rst +0 -0
  113. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/conf.py +0 -0
  114. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/config.yaml +0 -0
  115. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/developer_guide.rst +0 -0
  116. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/faq.rst +0 -0
  117. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/getting_started.rst +0 -0
  118. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/index.rst +0 -0
  119. {codeentropy-2.2.2 → codeentropy-2.2.3}/docs/science.rst +0 -0
  120. {codeentropy-2.2.2 → codeentropy-2.2.3}/pyproject.toml +0 -0
  121. {codeentropy-2.2.2 → codeentropy-2.2.3}/readthedocs.yml +0 -0
  122. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/__init__.py +0 -0
  123. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/axes_off.json +0 -0
  124. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/combined_forcetorque_false.json +0 -0
  125. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/default.json +0 -0
  126. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/frame_window.json +0 -0
  127. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/grouping_each.json +0 -0
  128. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/rad.json +0 -0
  129. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzaldehyde/selection_subset.json +0 -0
  130. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/axes_off.json +0 -0
  131. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/combined_forcetorque_off.json +0 -0
  132. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/default.json +0 -0
  133. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/frame_window.json +0 -0
  134. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/grouping_each.json +0 -0
  135. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/rad.json +0 -0
  136. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/benzene/selection_subset.json +0 -0
  137. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/axes_off.json +0 -0
  138. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/combined_forcetorque_off.json +0 -0
  139. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/default.json +0 -0
  140. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/frame_window.json +0 -0
  141. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/grouping_each.json +0 -0
  142. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/rad.json +0 -0
  143. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/cyclohexane/selection_subset.json +0 -0
  144. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/dna/axes_off.json +0 -0
  145. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/dna/combined_forcetorque_off.json +0 -0
  146. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/dna/default.json +0 -0
  147. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/dna/frame_window.json +0 -0
  148. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/dna/grouping_each.json +0 -0
  149. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/dna/selection_subset.json +0 -0
  150. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/axes_off.json +0 -0
  151. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/combined_forcetorque_off.json +0 -0
  152. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/default.json +0 -0
  153. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/frame_window.json +0 -0
  154. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/grouping_each.json +0 -0
  155. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/rad.json +0 -0
  156. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/ethyl-acetate/selection_subset.json +0 -0
  157. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/axes_off.json +0 -0
  158. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/combined_forcetorque_off.json +0 -0
  159. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/default.json +0 -0
  160. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/frame_window.json +0 -0
  161. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/grouping_each.json +0 -0
  162. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/rad.json +0 -0
  163. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methane/selection_subset.json +0 -0
  164. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/axes_off.json +0 -0
  165. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/combined_forcetorque_off.json +0 -0
  166. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/default.json +0 -0
  167. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/frame_window.json +0 -0
  168. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/grouping_each.json +0 -0
  169. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/rad.json +0 -0
  170. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/methanol/selection_subset.json +0 -0
  171. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/axes_off.json +0 -0
  172. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/combined_forcetorque_off.json +0 -0
  173. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/default.json +0 -0
  174. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/frame_window.json +0 -0
  175. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/grouping_each.json +0 -0
  176. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/rad.json +0 -0
  177. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/octonol/selection_subset.json +0 -0
  178. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/axes_off.json +0 -0
  179. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/combined_forcetorque_off.json +0 -0
  180. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/default.json +0 -0
  181. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/frame_window.json +0 -0
  182. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/grouping_each.json +0 -0
  183. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/rad.json +0 -0
  184. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/selection_subset.json +0 -0
  185. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/baselines/water/water_off.json +0 -0
  186. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/cases.py +0 -0
  187. {codeentropy-2.2.2 → codeentropy-2.2.3}/tests/regression/configs/benzaldehyde/axes_off.yaml +0 -0
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  """
10
10
 
11
- __version__ = "2.2.2"
11
+ __version__ = "2.2.3"
{codeentropy-2.2.2 → codeentropy-2.2.3}/CodeEntropy/levels/dihedrals.py RENAMED
@@ -219,7 +219,9 @@ class ConformationStateBuilder:
219
219
  Returns:
220
220
  List of peaks per dihedral (peak_values[dihedral_index] -> list of peaks).
221
221
  """
222
- rep_mol = self._universe_operations.extract_fragment(data_container, 0)
222
+ rep_mol = self._universe_operations.extract_fragment(
223
+ data_container, molecules[0]
224
+ )
223
225
  number_frames = len(rep_mol.trajectory)
224
226
  num_residues = len(rep_mol.residues)
225
227
 
@@ -421,7 +423,9 @@ class ConformationStateBuilder:
421
423
  Returns:
422
424
  List of state labels (strings).
423
425
  """
424
- rep_mol = self._universe_operations.extract_fragment(data_container, 0)
426
+ rep_mol = self._universe_operations.extract_fragment(
427
+ data_container, molecules[0]
428
+ )
425
429
  number_frames = len(rep_mol.trajectory)
426
430
  num_residues = len(rep_mol.residues)
427
431
 
{codeentropy-2.2.2 → codeentropy-2.2.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: CodeEntropy
3
- Version: 2.2.2
3
+ Version: 2.2.3
4
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-2.2.2 → codeentropy-2.2.3}/.gitignore RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/LICENSE RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/README.md RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/docs/Makefile RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/docs/README.md RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/docs/conf.py RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/docs/faq.rst RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/docs/index.rst RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/pyproject.toml RENAMED
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{codeentropy-2.2.2 → codeentropy-2.2.3}/readthedocs.yml RENAMED
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