PQAnalysis 1.2__tar.gz → 1.2.1__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 (414) hide show
  1. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/workflows/release.yml +2 -4
  2. {pqanalysis-1.2 → pqanalysis-1.2.1}/PKG-INFO +2 -2
  3. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/_version.py +2 -2
  4. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/cell/cell.py +1 -1
  5. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/process_lines.c +1602 -987
  6. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/trajectory_writer.py +4 -0
  7. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis.egg-info/PKG-INFO +2 -2
  8. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis.egg-info/requires.txt +1 -1
  9. {pqanalysis-1.2 → pqanalysis-1.2.1}/pyproject.toml +1 -1
  10. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/cli/test_rst2xyz.py +1 -1
  11. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/data/traj2qmcfc/traj.qmcfc.xyz +200 -200
  12. {pqanalysis-1.2 → pqanalysis-1.2.1}/.codecov.yml +0 -0
  13. {pqanalysis-1.2 → pqanalysis-1.2.1}/.docstr.yaml +0 -0
  14. {pqanalysis-1.2 → pqanalysis-1.2.1}/.githooks/commit-msg +0 -0
  15. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/.pylint_cache/PQAnalysis_1.stats +0 -0
  16. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/ISSUE_TEMPLATE/bug_report.md +0 -0
  17. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/ISSUE_TEMPLATE/feature_request.md +0 -0
  18. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/scripts/parse_pylint.py +0 -0
  19. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/workflows/ci.yml +0 -0
  20. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/workflows/docs.yml +0 -0
  21. {pqanalysis-1.2 → pqanalysis-1.2.1}/.github/workflows/pylint.yml +0 -0
  22. {pqanalysis-1.2 → pqanalysis-1.2.1}/.gitignore +0 -0
  23. {pqanalysis-1.2 → pqanalysis-1.2.1}/.pylintrc +0 -0
  24. {pqanalysis-1.2 → pqanalysis-1.2.1}/.style.yapf +0 -0
  25. {pqanalysis-1.2 → pqanalysis-1.2.1}/CHANGELOG.md +0 -0
  26. {pqanalysis-1.2 → pqanalysis-1.2.1}/CODE_OF_CONDUCT.md +0 -0
  27. {pqanalysis-1.2 → pqanalysis-1.2.1}/LICENSE +0 -0
  28. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/__init__.py +0 -0
  29. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/__init__.py +0 -0
  30. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/rdf/__init__.py +0 -0
  31. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/rdf/api.py +0 -0
  32. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/rdf/exceptions.py +0 -0
  33. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/rdf/rdf.py +0 -0
  34. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +0 -0
  35. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/analysis/rdf/rdf_output_file_writer.py +0 -0
  36. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/__init__.py +0 -0
  37. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/_decorators.py +0 -0
  38. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/_positions.py +0 -0
  39. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/_properties.py +0 -0
  40. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/_standard_properties.py +0 -0
  41. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/atomic_system.py +0 -0
  42. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/atomic_system/exceptions.py +0 -0
  43. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/__init__.py +0 -0
  44. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/_argument_parser.py +0 -0
  45. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/_cli_base.py +0 -0
  46. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/add_molecules.py +0 -0
  47. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/build_nep_traj.py +0 -0
  48. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/continue_input.py +0 -0
  49. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/gen2xyz.py +0 -0
  50. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/main.py +0 -0
  51. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/rdf.py +0 -0
  52. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/rst2xyz.py +0 -0
  53. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/traj2box.py +0 -0
  54. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/traj2qmcfc.py +0 -0
  55. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/cli/xyz2gen.py +0 -0
  56. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/config.py +0 -0
  57. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/__init__.py +0 -0
  58. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/api.py +0 -0
  59. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/atom/__init__.py +0 -0
  60. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/atom/atom.py +0 -0
  61. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/atom/element.py +0 -0
  62. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/cell/__init__.py +0 -0
  63. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/cell/_standard_properties.py +0 -0
  64. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/exceptions.py +0 -0
  65. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/residue.py +0 -0
  66. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/exceptions.py +0 -0
  67. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/formats.py +0 -0
  68. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/grammar/PQ_inputGrammar.lark +0 -0
  69. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/grammar/inputGrammar.lark +0 -0
  70. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/grammar/rules.lark +0 -0
  71. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/grammar/selection.lark +0 -0
  72. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/grammar/terminals.lark +0 -0
  73. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/__init__.py +0 -0
  74. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/api.py +0 -0
  75. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/base.py +0 -0
  76. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/box_writer.py +0 -0
  77. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/conversion_api.py +0 -0
  78. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/energy_file_reader.py +0 -0
  79. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/exceptions.py +0 -0
  80. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/formats.py +0 -0
  81. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/gen_file/__init__.py +0 -0
  82. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/gen_file/api.py +0 -0
  83. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/gen_file/exceptions.py +0 -0
  84. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/gen_file/gen_file_reader.py +0 -0
  85. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/gen_file/gen_file_writer.py +0 -0
  86. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/info_file_reader.py +0 -0
  87. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/__init__.py +0 -0
  88. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/exceptions.py +0 -0
  89. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/formats.py +0 -0
  90. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/input_file_parser.py +0 -0
  91. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq/__init__.py +0 -0
  92. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq/output_files.py +0 -0
  93. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq/pq_input_file_reader.py +0 -0
  94. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq_analysis/__init__.py +0 -0
  95. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq_analysis/_file_mixin.py +0 -0
  96. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py +0 -0
  97. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq_analysis/_positions_mixin.py +0 -0
  98. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq_analysis/_selection_mixin.py +0 -0
  99. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/input_file_reader/pq_analysis/pqanalysis_input_file_reader.py +0 -0
  100. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/moldescriptor_reader.py +0 -0
  101. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/nep/__init__.py +0 -0
  102. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/nep/exceptions.py +0 -0
  103. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/nep/nep_writer.py +0 -0
  104. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/restart_file/__init__.py +0 -0
  105. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/restart_file/api.py +0 -0
  106. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/restart_file/exceptions.py +0 -0
  107. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/restart_file/restart_reader.py +0 -0
  108. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/restart_file/restart_writer.py +0 -0
  109. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/topology_file/__init__.py +0 -0
  110. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/topology_file/api.py +0 -0
  111. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/topology_file/exceptions.py +0 -0
  112. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/topology_file/topology_file_reader.py +0 -0
  113. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/topology_file/topology_file_writer.py +0 -0
  114. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/.gitignore +0 -0
  115. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/__init__.py +0 -0
  116. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/api.py +0 -0
  117. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/exceptions.py +0 -0
  118. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/frame_reader.py +0 -0
  119. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/process_lines.pyx +0 -0
  120. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/traj_file/trajectory_reader.py +0 -0
  121. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/virial/__init__.py +0 -0
  122. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/virial/api.py +0 -0
  123. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/virial/virial_reader.py +0 -0
  124. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/io/write_api.py +0 -0
  125. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/physical_data/__init__.py +0 -0
  126. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/physical_data/energy.py +0 -0
  127. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/physical_data/exceptions.py +0 -0
  128. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/tools/__init__.py +0 -0
  129. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/tools/add_molecule.py +0 -0
  130. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/tools/traj_to_com_traj.py +0 -0
  131. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/__init__.py +0 -0
  132. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/api.py +0 -0
  133. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/bonded_topology/__init__.py +0 -0
  134. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/bonded_topology/_topology_properties.py +0 -0
  135. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/bonded_topology/angle.py +0 -0
  136. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/bonded_topology/bond.py +0 -0
  137. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/bonded_topology/bonded_topology.py +0 -0
  138. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/bonded_topology/dihedral.py +0 -0
  139. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/exceptions.py +0 -0
  140. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/selection.py +0 -0
  141. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/shake_topology.py +0 -0
  142. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/topology/topology.py +0 -0
  143. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/traj/__init__.py +0 -0
  144. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/traj/api.py +0 -0
  145. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/traj/exceptions.py +0 -0
  146. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/traj/formats.py +0 -0
  147. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/traj/trajectory.py +0 -0
  148. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/type_checking.py +0 -0
  149. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/types.py +0 -0
  150. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/__init__.py +0 -0
  151. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/common.py +0 -0
  152. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/custom_logging.py +0 -0
  153. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/decorators.py +0 -0
  154. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/files.py +0 -0
  155. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/math.py +0 -0
  156. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/random.py +0 -0
  157. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/string.py +0 -0
  158. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/utils/units.py +0 -0
  159. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis.egg-info/SOURCES.txt +0 -0
  160. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis.egg-info/dependency_links.txt +0 -0
  161. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis.egg-info/entry_points.txt +0 -0
  162. {pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis.egg-info/top_level.txt +0 -0
  163. {pqanalysis-1.2 → pqanalysis-1.2.1}/README.md +0 -0
  164. {pqanalysis-1.2 → pqanalysis-1.2.1}/benchmarks/core/benchmark_cell.py +0 -0
  165. {pqanalysis-1.2 → pqanalysis-1.2.1}/benchmarks/core/benchmark_traj_reader.py +0 -0
  166. {pqanalysis-1.2 → pqanalysis-1.2.1}/benchmarks/pytest.ini +0 -0
  167. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/Makefile +0 -0
  168. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/autodoc.sh +0 -0
  169. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/make.bat +0 -0
  170. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/_static/css/custom.css +0 -0
  171. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/_templates/module.rst +0 -0
  172. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/_templates/package.rst +0 -0
  173. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rdf.api.rst +0 -0
  174. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rdf.exceptions.rst +0 -0
  175. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rdf.rdf.rst +0 -0
  176. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rdf.rdf_input_file_reader.rst +0 -0
  177. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rdf.rdf_output_file_writer.rst +0 -0
  178. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rdf.rst +0 -0
  179. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.analysis.rst +0 -0
  180. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.atomic_system.atomic_system.rst +0 -0
  181. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.atomic_system.exceptions.rst +0 -0
  182. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.atomic_system.rst +0 -0
  183. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.add_molecules.rst +0 -0
  184. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.build_nep_traj.rst +0 -0
  185. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.continue_input.rst +0 -0
  186. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.gen2xyz.rst +0 -0
  187. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.rdf.rst +0 -0
  188. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.rst +0 -0
  189. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.rst2xyz.rst +0 -0
  190. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.traj2box.rst +0 -0
  191. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.traj2qmcfc.rst +0 -0
  192. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.cli.xyz2gen.rst +0 -0
  193. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.config.rst +0 -0
  194. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.api.rst +0 -0
  195. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.atom.atom.rst +0 -0
  196. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.atom.element.rst +0 -0
  197. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.atom.rst +0 -0
  198. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.cell.cell.rst +0 -0
  199. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.cell.rst +0 -0
  200. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.exceptions.rst +0 -0
  201. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.residue.rst +0 -0
  202. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.core.rst +0 -0
  203. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.exceptions.rst +0 -0
  204. {pqanalysis-1.2 → pqanalysis-1.2.1}/docs/source/code/PQAnalysis.formats.rst +0 -0
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  397. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/__init__.py +0 -0
  398. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/bonded_topology/__init__.py +0 -0
  399. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/bonded_topology/test_angle.py +0 -0
  400. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/bonded_topology/test_bond.py +0 -0
  401. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/bonded_topology/test_bondedTopology.py +0 -0
  402. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/bonded_topology/test_dihedral.py +0 -0
  403. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/test_selection.py +0 -0
  404. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/test_selectionTransformer.py +0 -0
  405. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/test_shakeTopology.py +0 -0
  406. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/topology/test_topology.py +0 -0
  407. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/traj/__init__.py +0 -0
  408. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/traj/test_api.py +0 -0
  409. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/traj/test_trajectory.py +0 -0
  410. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/utils/__init__.py +0 -0
  411. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/utils/test_common.py +0 -0
  412. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/utils/test_decorators.py +0 -0
  413. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/utils/test_math.py +0 -0
  414. {pqanalysis-1.2 → pqanalysis-1.2.1}/tests/utils/test_string.py +0 -0
{pqanalysis-1.2 → pqanalysis-1.2.1}/.github/workflows/release.yml RENAMED
@@ -87,9 +87,7 @@ jobs:
87
87
  id: generate_changelog
88
88
  run: |
89
89
  name=$(git --no-pager tag --sort=creatordate --merged ${{ github.ref_name }} | tail -2 | head -1)
90
- changelog=$(git-changelog --sections ci,doc,feat,fix,perf,test -F "$name.." -c angular)
91
- echo "changelog_var=$changelog" >> $GITHUB_ENV
92
- echo "::set-output name=changelog_var::$changelog"
90
+ git-changelog --sections ci,doc,feat,fix,perf,test -F "$name.." -c angular > changelog.tmp
93
91
 
94
92
  - name: Create GitHub Release
95
93
  env:
@@ -98,7 +96,7 @@ jobs:
98
96
  gh release create
99
97
  '${{ github.ref_name }}'
100
98
  --repo '${{ github.repository }}'
101
- --notes "${{ steps.generate_changelog.outputs.changelog_var }}"
99
+ --notes "$(cat changelog.tmp)"
102
100
 
103
101
  - name: Build CHANGELOG.md
104
102
  run: |
{pqanalysis-1.2 → pqanalysis-1.2.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: PQAnalysis
3
- Version: 1.2
3
+ Version: 1.2.1
4
4
  Summary: PQAnalysis is a python package for the analysis of PQ simulations.
5
5
  Author-email: Jakob Gamper <97gamjak@gmail.com>, "Josef M. Gallmetzer" <gallmetzer.josef@gmail.com>, "Clarissa A. Seidler" <clarissa.seidler@gmail.com>
6
6
  Project-URL: Homepage, https://github.com/MolarVerse/PQAnalysis
@@ -22,7 +22,7 @@ Requires-Dist: argcomplete
22
22
  Requires-Dist: yapf
23
23
  Requires-Dist: rich-argparse
24
24
  Requires-Dist: Cython
25
- Requires-Dist: setuptools
25
+ Requires-Dist: setuptools<=71.1
26
26
  Provides-Extra: test
27
27
  Requires-Dist: pytest; extra == "test"
28
28
  Requires-Dist: pytest-cov; extra == "test"
{pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/_version.py RENAMED
@@ -12,5 +12,5 @@ __version__: str
12
12
  __version_tuple__: VERSION_TUPLE
13
13
  version_tuple: VERSION_TUPLE
14
14
 
15
- __version__ = version = '1.2'
16
- __version_tuple__ = version_tuple = (1, 2)
15
+ __version__ = version = '1.2.1'
16
+ __version_tuple__ = version_tuple = (1, 2, 1)
{pqanalysis-1.2 → pqanalysis-1.2.1}/PQAnalysis/core/cell/cell.py RENAMED
@@ -233,7 +233,7 @@ class Cell(_StandardPropertiesMixin):
233
233
  gamma = self.gamma
234
234
 
235
235
  if self != Cell():
236
- return f"Cell({x=}, {y=}, {z=}, {alpha=}, {beta=}, {gamma=})"
236
+ return f"Cell(x={x}, y={y}, z={z}, alpha={alpha}, beta={beta}, gamma={gamma})"
237
237
 
238
238
  return "Cell()"
239
239