MultiOptPy 1.20.9__tar.gz → 1.21.0__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 (262) hide show
  1. {multioptpy-1.20.9 → multioptpy-1.21.0}/LICENSE +0 -0
  2. {multioptpy-1.20.9 → multioptpy-1.21.0/MultiOptPy.egg-info}/PKG-INFO +493 -493
  3. {multioptpy-1.20.9 → multioptpy-1.21.0}/MultiOptPy.egg-info/SOURCES.txt +1 -0
  4. {multioptpy-1.20.9 → multioptpy-1.21.0}/MultiOptPy.egg-info/dependency_links.txt +0 -0
  5. {multioptpy-1.20.9 → multioptpy-1.21.0}/MultiOptPy.egg-info/entry_points.txt +1 -0
  6. {multioptpy-1.20.9 → multioptpy-1.21.0}/MultiOptPy.egg-info/requires.txt +0 -0
  7. {multioptpy-1.20.9 → multioptpy-1.21.0}/MultiOptPy.egg-info/top_level.txt +0 -0
  8. {multioptpy-1.20.9/MultiOptPy.egg-info → multioptpy-1.21.0}/PKG-INFO +493 -493
  9. {multioptpy-1.20.9 → multioptpy-1.21.0}/README.md +0 -0
  10. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/__init__.py +0 -0
  11. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_calculation_tools.py +4 -1
  12. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/__init__.py +0 -0
  13. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/fairchem.py +0 -0
  14. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/gamess.py +0 -0
  15. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/gaussian.py +0 -0
  16. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/gxtb_dev.py +0 -0
  17. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/mace.py +0 -0
  18. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/mopac.py +0 -0
  19. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/nwchem.py +0 -0
  20. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/orca.py +1 -1
  21. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/pygfn0.py +0 -0
  22. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/ase_tools/pygfnff.py +0 -0
  23. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/dxtb_calculation_tools.py +2 -0
  24. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/emt_calculation_tools.py +0 -0
  25. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/gpaw_calculation_tools.py +0 -0
  26. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/lj_calculation_tools.py +0 -0
  27. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/psi4_calculation_tools.py +4 -2
  28. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/pwscf_calculation_tools.py +0 -0
  29. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/pyscf_calculation_tools.py +3 -1
  30. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/sqm1_calculation_tools.py +0 -0
  31. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/sqm2_calculation_tools.py +0 -0
  32. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/tblite_calculation_tools.py +6 -4
  33. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Calculator/tersoff_calculation_tools.py +0 -0
  34. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Constraint/__init__.py +0 -0
  35. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Constraint/constraint_condition.py +0 -0
  36. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Coordinate/__init__.py +0 -0
  37. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Coordinate/polar_coordinate.py +0 -0
  38. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Coordinate/redundant_coordinate.py +0 -0
  39. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/__init__.py +0 -0
  40. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/converge_criteria.py +0 -0
  41. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/dvv.py +0 -0
  42. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/euler.py +0 -0
  43. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/hpc.py +0 -0
  44. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/lqa.py +0 -0
  45. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/modekill.py +0 -0
  46. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/IRC/rk4.py +0 -0
  47. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/__init__.py +0 -0
  48. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/adaptive_interpolation.py +0 -0
  49. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/binomial_interpolation.py +0 -0
  50. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/geodesic_interpolation.py +0 -0
  51. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/interpolation.py +0 -0
  52. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/linear_interpolation.py +0 -0
  53. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/ritz_interpolation.py +0 -0
  54. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/savitzky_golay_interpolation.py +0 -0
  55. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Interpolation/spline_interpolation.py +0 -0
  56. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MD/__init__.py +0 -0
  57. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MD/thermostat.py +0 -0
  58. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/__init__.py +0 -0
  59. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_bneb_force.py +0 -0
  60. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_dmf_force.py +0 -0
  61. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_dneb_force.py +0 -0
  62. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_ewbneb_force.py +0 -0
  63. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_gpneb_force.py +0 -0
  64. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_lup_force.py +0 -0
  65. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_neb_force.py +0 -0
  66. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_nesb_force.py +0 -0
  67. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_om_force.py +0 -0
  68. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_qsm_force.py +0 -0
  69. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/MEP/pathopt_qsmv2_force.py +0 -0
  70. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/__init__.py +0 -0
  71. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/avoiding_model_function.py +0 -0
  72. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/binary_image_ts_search_model_function.py +0 -0
  73. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/conical_model_function.py +0 -0
  74. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/opt_meci.py +0 -0
  75. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/opt_mesx.py +0 -0
  76. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/opt_mesx_2.py +0 -0
  77. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelFunction/seam_model_function.py +0 -0
  78. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/__init__.py +0 -0
  79. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/approx_hessian.py +0 -0
  80. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/calc_params.py +0 -0
  81. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/fischer.py +0 -0
  82. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/fischerd3.py +0 -0
  83. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/fischerd3old.py +0 -0
  84. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/fischerd4.py +0 -0
  85. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/gfn0xtb.py +0 -0
  86. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/gfnff.py +0 -0
  87. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/lindh.py +0 -0
  88. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/lindh2007d2.py +0 -0
  89. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/lindh2007d3.py +0 -0
  90. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/lindh2007d4.py +0 -0
  91. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/morse.py +0 -0
  92. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/o1numhess.py +0 -0
  93. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/schlegel.py +0 -0
  94. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/schlegeld3.py +0 -0
  95. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/schlegeld4.py +0 -0
  96. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/shortrange.py +0 -0
  97. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/swart.py +0 -0
  98. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/swartd2.py +0 -0
  99. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/swartd3.py +0 -0
  100. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/swartd4.py +0 -0
  101. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ModelHessian/tshess.py +0 -0
  102. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/QHAdam.py +0 -0
  103. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/__init__.py +0 -0
  104. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/abc_fire.py +0 -0
  105. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adabelief.py +0 -0
  106. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adabound.py +0 -0
  107. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adadelta.py +0 -0
  108. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adaderivative.py +0 -0
  109. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adadiff.py +0 -0
  110. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adafactor.py +0 -0
  111. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adam.py +0 -0
  112. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adamax.py +0 -0
  113. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adamod.py +0 -0
  114. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adamw.py +0 -0
  115. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/adiis.py +0 -0
  116. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/afire_neb.py +0 -0
  117. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/block_hessian_update.py +0 -0
  118. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/c2diis.py +0 -0
  119. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/component_wise_scaling.py +0 -0
  120. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/conjugate_gradient.py +0 -0
  121. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/conjugate_gradient_neb.py +0 -0
  122. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/coordinate_locking.py +0 -0
  123. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/crsirfo.py +0 -0
  124. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/dic_rsirfo.py +0 -0
  125. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/ediis.py +0 -0
  126. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/eve.py +0 -0
  127. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/fastadabelief.py +0 -0
  128. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/fire.py +0 -0
  129. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/fire2.py +0 -0
  130. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/fire_neb.py +0 -0
  131. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gan_step.py +0 -0
  132. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gdiis.py +0 -0
  133. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gediis.py +0 -0
  134. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/geodesic_step.py +0 -0
  135. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gpmin.py +0 -0
  136. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gpr_step.py +0 -0
  137. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gradientdescent.py +0 -0
  138. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/gradientdescent_neb.py +0 -0
  139. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/hessian_update.py +0 -0
  140. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/hybrid_rfo.py +0 -0
  141. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/kdiis.py +0 -0
  142. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/lars.py +0 -0
  143. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/lbfgs.py +0 -0
  144. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/lbfgs_neb.py +0 -0
  145. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/linesearch.py +0 -0
  146. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/lookahead.py +0 -0
  147. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/mf_rsirfo.py +0 -0
  148. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/mode_following.py +0 -0
  149. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/nadam.py +0 -0
  150. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/newton.py +0 -0
  151. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/prodigy.py +0 -0
  152. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/purtubation.py +0 -0
  153. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/quickmin_neb.py +0 -0
  154. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/radam.py +0 -0
  155. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/rfo_neb.py +42 -21
  156. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/ric_rfo.py +0 -0
  157. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/rl_step.py +0 -0
  158. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/rmspropgrave.py +0 -0
  159. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/rsirfo.py +0 -0
  160. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/rsprfo.py +0 -0
  161. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/sadam.py +0 -0
  162. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/samsgrad.py +0 -0
  163. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/tr_lbfgs.py +0 -0
  164. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/trim.py +0 -0
  165. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/trust_radius.py +0 -0
  166. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/trust_radius_neb.py +0 -0
  167. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Optimizer/yogi.py +0 -0
  168. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/__init__.py +0 -0
  169. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/addf.py +0 -0
  170. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/dimer.py +0 -0
  171. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/elastic_image_pair.py +0 -0
  172. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/modelfunction.py +0 -0
  173. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/newton_traj.py +0 -0
  174. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/spring_pair_method.py +0 -0
  175. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/OtherMethod/twopshs.py +0 -0
  176. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/PESAnalyzer/__init__.py +0 -0
  177. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/PESAnalyzer/calc_irc_curvature.py +0 -0
  178. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/PESAnalyzer/cmds_analysis.py +0 -0
  179. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/PESAnalyzer/koopman_analysis.py +0 -0
  180. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/PESAnalyzer/pca_analysis.py +0 -0
  181. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/__init__.py +0 -0
  182. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/atomic_mass.py +0 -0
  183. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/atomic_number.py +0 -0
  184. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/covalent_radii.py +0 -0
  185. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/d2.py +0 -0
  186. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/d3.py +0 -0
  187. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/d4.py +0 -0
  188. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/dreiding.py +0 -0
  189. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/gfn0xtb_param.py +0 -0
  190. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/gfnff_param.py +0 -0
  191. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/gnb.py +0 -0
  192. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/parameter.py +0 -0
  193. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/uff.py +0 -0
  194. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Parameters/unit_values.py +0 -0
  195. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/AFIR_potential.py +0 -0
  196. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/LJ_repulsive_potential.py +0 -0
  197. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/__init__.py +0 -0
  198. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/anharmonic_keep_potential.py +0 -0
  199. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/asym_elllipsoidal_potential.py +0 -0
  200. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/electrostatic_potential.py +0 -0
  201. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/flux_potential.py +0 -0
  202. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/gaussian_potential.py +0 -0
  203. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/idpp.py +0 -0
  204. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/keep_angle_potential.py +0 -0
  205. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/keep_dihedral_angle_potential.py +0 -0
  206. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/keep_outofplain_angle_potential.py +0 -0
  207. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/keep_potential.py +0 -0
  208. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/mechano_force_potential.py +0 -0
  209. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/nanoreactor_potential.py +0 -0
  210. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/potential.py +2 -1
  211. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/spacer_model_potential.py +0 -0
  212. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/switching_potential.py +0 -0
  213. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/universal_potential.py +0 -0
  214. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/value_range_potential.py +0 -0
  215. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Potential/void_point_potential.py +0 -0
  216. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/__init__.py +0 -0
  217. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm1/__init__.py +0 -0
  218. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm1/sqm1_core.py +0 -0
  219. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/__init__.py +0 -0
  220. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/calc_tools.py +0 -0
  221. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_basis.py +0 -0
  222. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_bond.py +0 -0
  223. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_core.py +0 -0
  224. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_data.py +0 -0
  225. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_disp.py +0 -0
  226. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_eeq.py +0 -0
  227. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_overlapint.py +0 -0
  228. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_qm.py +0 -0
  229. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_rep.py +0 -0
  230. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/SQM/sqm2/sqm2_srb.py +0 -0
  231. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Thermo/__init__.py +0 -0
  232. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Thermo/normal_mode_analyzer.py +0 -0
  233. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/__init__.py +0 -0
  234. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/bond_connectivity.py +0 -0
  235. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/calc_tools.py +0 -0
  236. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/oniom.py +0 -0
  237. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/pbc.py +0 -0
  238. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/riemann_curvature.py +0 -0
  239. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Utils/symmetry_analyzer.py +4 -4
  240. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Visualization/__init__.py +0 -0
  241. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Visualization/visualization.py +0 -0
  242. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/WFAnalyzer/MO_analysis.py +0 -0
  243. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/WFAnalyzer/__init__.py +0 -0
  244. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Wrapper/__init__.py +0 -0
  245. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Wrapper/autots.py +0 -0
  246. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Wrapper/ieip_wrapper.py +0 -0
  247. multioptpy-1.21.0/multioptpy/Wrapper/mapper.py +1731 -0
  248. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Wrapper/md_wrapper.py +0 -0
  249. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Wrapper/neb_wrapper.py +0 -0
  250. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/Wrapper/optimize_wrapper.py +0 -0
  251. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/__init__.py +0 -0
  252. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/entrypoints.py +387 -1
  253. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/fileio.py +0 -0
  254. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/ieip.py +0 -0
  255. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/interface.py +2 -1
  256. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/irc.py +0 -0
  257. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/moleculardynamics.py +0 -0
  258. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/neb.py +0 -0
  259. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/optimization.py +2 -1
  260. {multioptpy-1.20.9 → multioptpy-1.21.0}/multioptpy/optimizer.py +0 -0
  261. {multioptpy-1.20.9 → multioptpy-1.21.0}/pyproject.toml +2 -1
  262. {multioptpy-1.20.9 → multioptpy-1.21.0}/setup.cfg +4 -4
{multioptpy-1.20.9 → multioptpy-1.21.0}/LICENSE RENAMED
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