kinbot 2.2.4__tar.gz → 2.2.4a0__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 (197) hide show
  1. {kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/PKG-INFO +2 -2
  2. {kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/requires.txt +1 -1
  3. {kinbot-2.2.4 → kinbot-2.2.4a0}/PKG-INFO +2 -2
  4. {kinbot-2.2.4 → kinbot-2.2.4a0}/pyproject.toml +2 -2
  5. {kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/SOURCES.txt +0 -0
  6. {kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/dependency_links.txt +0 -0
  7. {kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/entry_points.txt +0 -0
  8. {kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/top_level.txt +0 -0
  9. {kinbot-2.2.4 → kinbot-2.2.4a0}/LICENSE +0 -0
  10. {kinbot-2.2.4 → kinbot-2.2.4a0}/README.md +0 -0
  11. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/__init__.py +0 -0
  12. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/__init__.py +0 -0
  13. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/calculators/__init__.py +0 -0
  14. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/calculators/gaussian.py +0 -0
  15. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/calculators/nn_pes.py +0 -0
  16. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/calculators/qchem.py +0 -0
  17. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/constraints.py +0 -0
  18. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/io/__init__.py +0 -0
  19. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/io/formats.py +0 -0
  20. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/io/gaussian.py +0 -0
  21. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/ase_modules/io/zmatrix.py +0 -0
  22. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/bfgs.py +0 -0
  23. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/bond_combinations.py +0 -0
  24. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/cheminfo.py +0 -0
  25. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/config_log.py +0 -0
  26. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/conformers.py +0 -0
  27. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/constants.py +0 -0
  28. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/exceptions.py +0 -0
  29. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/find_motif.py +0 -0
  30. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/fragments.py +0 -0
  31. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/frequencies.py +0 -0
  32. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/geometry.py +0 -0
  33. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/hindered_rotors.py +0 -0
  34. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/irc.py +0 -0
  35. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/kb.py +0 -0
  36. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/license_message.py +0 -0
  37. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/mesmer.py +0 -0
  38. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/mess.py +0 -0
  39. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/modify_geom.py +0 -0
  40. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/molpro.py +0 -0
  41. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/optimize.py +0 -0
  42. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/orca.py +0 -0
  43. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/parameters.py +0 -0
  44. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/pes.py +0 -0
  45. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/postprocess.py +0 -0
  46. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/pp_settings.py +0 -0
  47. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/pp_tables.py +0 -0
  48. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/qc.py +0 -0
  49. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reac_General.py +0 -0
  50. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reac_family.py +0 -0
  51. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reaction_finder.py +0 -0
  52. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reaction_finder_bimol.py +0 -0
  53. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reaction_generator.py +0 -0
  54. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/__init__.py +0 -0
  55. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_12_shift_S_F.py +0 -0
  56. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_12_shift_S_R.py +0 -0
  57. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Cyclic_Ether_Formation.py +0 -0
  58. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Diels_alder_addition.py +0 -0
  59. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_HO2_Elimination_from_PeroxyRadical.py +0 -0
  60. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_Diels_alder_R.py +0 -0
  61. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_RH_Add_Endocyclic_F.py +0 -0
  62. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_RH_Add_Endocyclic_R.py +0 -0
  63. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_RH_Add_Exocyclic_F.py +0 -0
  64. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_RH_Add_Exocyclic_R.py +0 -0
  65. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_R_Add_Endocyclic_F.py +0 -0
  66. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_R_Add_ExoTetCyclic_F.py +0 -0
  67. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_R_Add_Exocyclic_F.py +0 -0
  68. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_disproportionation_F.py +0 -0
  69. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Intra_disproportionation_R.py +0 -0
  70. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Korcek_step2.py +0 -0
  71. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Korcek_step2_even.py +0 -0
  72. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Korcek_step2_odd.py +0 -0
  73. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_R_Addition_COm3_R.py +0 -0
  74. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_R_Addition_CSm_R.py +0 -0
  75. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_R_Addition_MultipleBond.py +0 -0
  76. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_Retro_Ene.py +0 -0
  77. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_abstraction.py +0 -0
  78. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_barrierless_saddle.py +0 -0
  79. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_beta_delta.py +0 -0
  80. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_bimol_disproportionation_R.py +0 -0
  81. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_birad_recombination_F.py +0 -0
  82. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_birad_recombination_R.py +0 -0
  83. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_combinatorial.py +0 -0
  84. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_cpd_H_migration.py +0 -0
  85. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_h2_elim.py +0 -0
  86. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_homolytic_scission.py +0 -0
  87. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_intra_H_migration.py +0 -0
  88. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_intra_H_migration_suprafacial.py +0 -0
  89. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_intra_OH_migration.py +0 -0
  90. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_intra_OH_migration_Exocyclic_F.py +0 -0
  91. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_intra_R_migration.py +0 -0
  92. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_ketoenol.py +0 -0
  93. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r12_cycloaddition.py +0 -0
  94. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r12_insertion_R.py +0 -0
  95. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r13_insertion_CO2.py +0 -0
  96. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r13_insertion_ROR.py +0 -0
  97. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r13_insertion_RSR.py +0 -0
  98. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r14_birad_scission.py +0 -0
  99. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r14_cyclic_birad_scission_R.py +0 -0
  100. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reactions/reac_r22_cycloaddition.py +0 -0
  101. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reader_gauss.py +0 -0
  102. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/reader_qchem.py +0 -0
  103. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/stationary_pt.py +0 -0
  104. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/symmetry.py +0 -0
  105. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/thread_kinbot.py +0 -0
  106. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/__init__.py +0 -0
  107. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_hir.tpl.py +0 -0
  108. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_irc.tpl.py +0 -0
  109. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_opt_well.tpl.py +0 -0
  110. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_ring_conf.tpl.py +0 -0
  111. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_ts_end.tpl.py +0 -0
  112. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_ts_search.tpl.py +0 -0
  113. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_gauss_vts.tpl.py +0 -0
  114. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_nwchem_freq_well.tpl.py +0 -0
  115. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_nwchem_irc.tpl.py +0 -0
  116. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_nwchem_opt_well.tpl.py +0 -0
  117. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_nwchem_ts_end.tpl.py +0 -0
  118. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_nwchem_ts_search.tpl.py +0 -0
  119. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_nwchem_ts_search_ase_constraints.tpl.py +0 -0
  120. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_qchem_hir.tpl.py +0 -0
  121. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_qchem_irc.tpl.py +0 -0
  122. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_qchem_opt_well.tpl.py +0 -0
  123. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_qchem_ts_end.tpl.py +0 -0
  124. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_qchem_ts_search.tpl.py +0 -0
  125. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_hir.tpl.py +0 -0
  126. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_irc.tpl.py +0 -0
  127. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_opt_well.tpl.py +0 -0
  128. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_ring_conf.tpl.py +0 -0
  129. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_ts_end.tpl.py +0 -0
  130. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_ts_search.tpl.py +0 -0
  131. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/ase_sella_vts.tpl.py +0 -0
  132. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/local_molpro.tpl +0 -0
  133. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_2tst.tpl +0 -0
  134. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_atom.tpl +0 -0
  135. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_barrier.tpl +0 -0
  136. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_barrier_union.tpl +0 -0
  137. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_barrierless.tpl +0 -0
  138. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_bimol.tpl +0 -0
  139. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_bimol_union.tpl +0 -0
  140. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_core_rr.tpl +0 -0
  141. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_dummy.tpl +0 -0
  142. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_fragment.tpl +0 -0
  143. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_fragment_OH.tpl +0 -0
  144. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_freerotor.tpl +0 -0
  145. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_header.tpl +0 -0
  146. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_hinderedrotor.tpl +0 -0
  147. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_hinderedrotorgeom.tpl +0 -0
  148. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_outerrrho.tpl +0 -0
  149. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_pst.tpl +0 -0
  150. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_pstfragment.tpl +0 -0
  151. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_rrho.tpl +0 -0
  152. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_termol.tpl +0 -0
  153. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_ts.tpl +0 -0
  154. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_tunneling.tpl +0 -0
  155. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_variational.tpl +0 -0
  156. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_well.tpl +0 -0
  157. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/mess_well_union.tpl +0 -0
  158. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/molpro.tpl +0 -0
  159. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/molpro_ts_search.tpl.py +0 -0
  160. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/molpro_vts.tpl +0 -0
  161. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pbs.tpl +0 -0
  162. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pbs_mesmer.tpl +0 -0
  163. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pbs_mess.tpl +0 -0
  164. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pbs_mess_uq.tpl +0 -0
  165. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pbs_molpro.tpl +0 -0
  166. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pbs_python.tpl +0 -0
  167. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/pesviewer.inp.tpl +0 -0
  168. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/rotdPy.tpl +0 -0
  169. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/rotdPy_1d_corr.tpl +0 -0
  170. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/rotdPy_calc.tpl +0 -0
  171. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/rotdPy_frag.tpl +0 -0
  172. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/rotdPy_surf.tpl +0 -0
  173. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm.tpl +0 -0
  174. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm_mesmer.tpl +0 -0
  175. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm_mess.tpl +0 -0
  176. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm_mess_uq.tpl +0 -0
  177. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm_molpro.tpl +0 -0
  178. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm_orca.tpl +0 -0
  179. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/tpl/slurm_python.tpl +0 -0
  180. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/uncertaintyAnalysis.py +0 -0
  181. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/utils.py +0 -0
  182. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/vrc_tst_scan.py +0 -0
  183. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/vrc_tst_surfaces.py +0 -0
  184. {kinbot-2.2.4 → kinbot-2.2.4a0}/kinbot/zmatrix.py +0 -0
  185. {kinbot-2.2.4 → kinbot-2.2.4a0}/setup.cfg +0 -0
  186. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/__init__.py +0 -0
  187. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/bfgs.py +0 -0
  188. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/cheminfo.py +0 -0
  189. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/dihedrals.py +0 -0
  190. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/find_motif.py +0 -0
  191. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/frequencies.py +0 -0
  192. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/geometry.py +0 -0
  193. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/modify_geom.py +0 -0
  194. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/multimolecular.py +0 -0
  195. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/resonance.py +0 -0
  196. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/symmetry.py +0 -0
  197. {kinbot-2.2.4 → kinbot-2.2.4a0}/tests/test_kinbot.py +0 -0
{kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.2
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  Name: kinbot
3
- Version: 2.2.4
3
+ Version: 2.2.4a0
4
4
  Summary: Automated reaction kinetics for gas-phase species
5
5
  Author-email: Judit Zádor <jzador@sandia.gov>, Ruben Van de Vijver <ruben.vandevijver@ugent.be>, Carles Martí <cmartia@sandia.gov>, Clément Soulié <csoulie@sandia.gov>, Amanda Dewyer <adewyer@sandia.gov>
6
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  Maintainer-email: Judit Zádor <jzador@sandia.gov>, Clément Soulié <csoulie@sandia.gov>
@@ -48,7 +48,7 @@ Requires-Python: >=3.10
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: numpy>=1.17.0
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- Requires-Dist: ase<3.22,>=3.19
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+ Requires-Dist: ase<3.23,>=3.19
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  Requires-Dist: networkx
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  Requires-Dist: rmsd>=1.5.1
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  Requires-Dist: sella
{kinbot-2.2.4 → kinbot-2.2.4a0}/KinBot.egg-info/requires.txt RENAMED
@@ -1,5 +1,5 @@
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  numpy>=1.17.0
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- ase<3.22,>=3.19
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+ ase<3.23,>=3.19
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  networkx
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  rmsd>=1.5.1
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  sella
{kinbot-2.2.4 → kinbot-2.2.4a0}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.2
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  Name: kinbot
3
- Version: 2.2.4
3
+ Version: 2.2.4a0
4
4
  Summary: Automated reaction kinetics for gas-phase species
5
5
  Author-email: Judit Zádor <jzador@sandia.gov>, Ruben Van de Vijver <ruben.vandevijver@ugent.be>, Carles Martí <cmartia@sandia.gov>, Clément Soulié <csoulie@sandia.gov>, Amanda Dewyer <adewyer@sandia.gov>
6
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  Maintainer-email: Judit Zádor <jzador@sandia.gov>, Clément Soulié <csoulie@sandia.gov>
@@ -48,7 +48,7 @@ Requires-Python: >=3.10
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: numpy>=1.17.0
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{kinbot-2.2.4 → kinbot-2.2.4a0}/pyproject.toml RENAMED
@@ -10,7 +10,7 @@ exclude = ["build", "dist", "KinBot.egg-info", "graphics"]
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  [project]
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  name = "kinbot"
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- version = "2.2.4"
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  description = "Automated reaction kinetics for gas-phase species"
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@@ -38,7 +38,7 @@ classifiers = [
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  dependencies = [
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