mlmm-toolkit 0.2.2.dev0__py3-none-any.whl

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Files changed (372) hide show
  1. hessian_ff/__init__.py +50 -0
  2. hessian_ff/analytical_hessian.py +609 -0
  3. hessian_ff/constants.py +46 -0
  4. hessian_ff/forcefield.py +339 -0
  5. hessian_ff/loaders.py +608 -0
  6. hessian_ff/native/Makefile +8 -0
  7. hessian_ff/native/__init__.py +28 -0
  8. hessian_ff/native/analytical_hessian.py +88 -0
  9. hessian_ff/native/analytical_hessian_ext.cpp +258 -0
  10. hessian_ff/native/bonded.py +82 -0
  11. hessian_ff/native/bonded_ext.cpp +640 -0
  12. hessian_ff/native/loader.py +349 -0
  13. hessian_ff/native/nonbonded.py +118 -0
  14. hessian_ff/native/nonbonded_ext.cpp +1150 -0
  15. hessian_ff/prmtop_parmed.py +23 -0
  16. hessian_ff/system.py +107 -0
  17. hessian_ff/terms/__init__.py +14 -0
  18. hessian_ff/terms/angle.py +73 -0
  19. hessian_ff/terms/bond.py +44 -0
  20. hessian_ff/terms/cmap.py +406 -0
  21. hessian_ff/terms/dihedral.py +141 -0
  22. hessian_ff/terms/nonbonded.py +209 -0
  23. hessian_ff/tests/__init__.py +0 -0
  24. hessian_ff/tests/conftest.py +75 -0
  25. hessian_ff/tests/data/small/complex.parm7 +1346 -0
  26. hessian_ff/tests/data/small/complex.pdb +125 -0
  27. hessian_ff/tests/data/small/complex.rst7 +63 -0
  28. hessian_ff/tests/test_coords_input.py +44 -0
  29. hessian_ff/tests/test_energy_force.py +49 -0
  30. hessian_ff/tests/test_hessian.py +137 -0
  31. hessian_ff/tests/test_smoke.py +18 -0
  32. hessian_ff/tests/test_validation.py +40 -0
  33. hessian_ff/workflows.py +889 -0
  34. mlmm/__init__.py +36 -0
  35. mlmm/__main__.py +7 -0
  36. mlmm/_version.py +34 -0
  37. mlmm/add_elem_info.py +374 -0
  38. mlmm/advanced_help.py +91 -0
  39. mlmm/align_freeze_atoms.py +601 -0
  40. mlmm/all.py +3535 -0
  41. mlmm/bond_changes.py +231 -0
  42. mlmm/bool_compat.py +223 -0
  43. mlmm/cli.py +574 -0
  44. mlmm/cli_utils.py +166 -0
  45. mlmm/default_group.py +337 -0
  46. mlmm/defaults.py +467 -0
  47. mlmm/define_layer.py +526 -0
  48. mlmm/dft.py +1041 -0
  49. mlmm/energy_diagram.py +253 -0
  50. mlmm/extract.py +2213 -0
  51. mlmm/fix_altloc.py +464 -0
  52. mlmm/freq.py +1406 -0
  53. mlmm/harmonic_constraints.py +140 -0
  54. mlmm/hessian_cache.py +44 -0
  55. mlmm/hessian_calc.py +174 -0
  56. mlmm/irc.py +638 -0
  57. mlmm/mlmm_calc.py +2262 -0
  58. mlmm/mm_parm.py +945 -0
  59. mlmm/oniom_export.py +1983 -0
  60. mlmm/oniom_import.py +457 -0
  61. mlmm/opt.py +1742 -0
  62. mlmm/path_opt.py +1353 -0
  63. mlmm/path_search.py +2299 -0
  64. mlmm/preflight.py +88 -0
  65. mlmm/py.typed +1 -0
  66. mlmm/pysis_runner.py +45 -0
  67. mlmm/scan.py +1047 -0
  68. mlmm/scan2d.py +1226 -0
  69. mlmm/scan3d.py +1265 -0
  70. mlmm/scan_common.py +184 -0
  71. mlmm/summary_log.py +736 -0
  72. mlmm/trj2fig.py +448 -0
  73. mlmm/tsopt.py +2871 -0
  74. mlmm/utils.py +2309 -0
  75. mlmm/xtb_embedcharge_correction.py +475 -0
  76. mlmm_toolkit-0.2.2.dev0.dist-info/METADATA +1159 -0
  77. mlmm_toolkit-0.2.2.dev0.dist-info/RECORD +372 -0
  78. mlmm_toolkit-0.2.2.dev0.dist-info/WHEEL +5 -0
  79. mlmm_toolkit-0.2.2.dev0.dist-info/entry_points.txt +2 -0
  80. mlmm_toolkit-0.2.2.dev0.dist-info/licenses/LICENSE +674 -0
  81. mlmm_toolkit-0.2.2.dev0.dist-info/top_level.txt +4 -0
  82. pysisyphus/Geometry.py +1667 -0
  83. pysisyphus/LICENSE +674 -0
  84. pysisyphus/TableFormatter.py +63 -0
  85. pysisyphus/TablePrinter.py +74 -0
  86. pysisyphus/__init__.py +12 -0
  87. pysisyphus/calculators/AFIR.py +452 -0
  88. pysisyphus/calculators/AnaPot.py +20 -0
  89. pysisyphus/calculators/AnaPot2.py +48 -0
  90. pysisyphus/calculators/AnaPot3.py +12 -0
  91. pysisyphus/calculators/AnaPot4.py +20 -0
  92. pysisyphus/calculators/AnaPotBase.py +337 -0
  93. pysisyphus/calculators/AnaPotCBM.py +25 -0
  94. pysisyphus/calculators/AtomAtomTransTorque.py +154 -0
  95. pysisyphus/calculators/CFOUR.py +250 -0
  96. pysisyphus/calculators/Calculator.py +844 -0
  97. pysisyphus/calculators/CerjanMiller.py +24 -0
  98. pysisyphus/calculators/Composite.py +123 -0
  99. pysisyphus/calculators/ConicalIntersection.py +171 -0
  100. pysisyphus/calculators/DFTBp.py +430 -0
  101. pysisyphus/calculators/DFTD3.py +66 -0
  102. pysisyphus/calculators/DFTD4.py +84 -0
  103. pysisyphus/calculators/Dalton.py +61 -0
  104. pysisyphus/calculators/Dimer.py +681 -0
  105. pysisyphus/calculators/Dummy.py +20 -0
  106. pysisyphus/calculators/EGO.py +76 -0
  107. pysisyphus/calculators/EnergyMin.py +224 -0
  108. pysisyphus/calculators/ExternalPotential.py +264 -0
  109. pysisyphus/calculators/FakeASE.py +35 -0
  110. pysisyphus/calculators/FourWellAnaPot.py +28 -0
  111. pysisyphus/calculators/FreeEndNEBPot.py +39 -0
  112. pysisyphus/calculators/Gaussian09.py +18 -0
  113. pysisyphus/calculators/Gaussian16.py +726 -0
  114. pysisyphus/calculators/HardSphere.py +159 -0
  115. pysisyphus/calculators/IDPPCalculator.py +49 -0
  116. pysisyphus/calculators/IPIClient.py +133 -0
  117. pysisyphus/calculators/IPIServer.py +234 -0
  118. pysisyphus/calculators/LEPSBase.py +24 -0
  119. pysisyphus/calculators/LEPSExpr.py +139 -0
  120. pysisyphus/calculators/LennardJones.py +80 -0
  121. pysisyphus/calculators/MOPAC.py +219 -0
  122. pysisyphus/calculators/MullerBrownSympyPot.py +51 -0
  123. pysisyphus/calculators/MultiCalc.py +85 -0
  124. pysisyphus/calculators/NFK.py +45 -0
  125. pysisyphus/calculators/OBabel.py +87 -0
  126. pysisyphus/calculators/ONIOMv2.py +1129 -0
  127. pysisyphus/calculators/ORCA.py +893 -0
  128. pysisyphus/calculators/ORCA5.py +6 -0
  129. pysisyphus/calculators/OpenMM.py +88 -0
  130. pysisyphus/calculators/OpenMolcas.py +281 -0
  131. pysisyphus/calculators/OverlapCalculator.py +908 -0
  132. pysisyphus/calculators/Psi4.py +218 -0
  133. pysisyphus/calculators/PyPsi4.py +37 -0
  134. pysisyphus/calculators/PySCF.py +341 -0
  135. pysisyphus/calculators/PyXTB.py +73 -0
  136. pysisyphus/calculators/QCEngine.py +106 -0
  137. pysisyphus/calculators/Rastrigin.py +22 -0
  138. pysisyphus/calculators/Remote.py +76 -0
  139. pysisyphus/calculators/Rosenbrock.py +15 -0
  140. pysisyphus/calculators/SocketCalc.py +97 -0
  141. pysisyphus/calculators/TIP3P.py +111 -0
  142. pysisyphus/calculators/TransTorque.py +161 -0
  143. pysisyphus/calculators/Turbomole.py +965 -0
  144. pysisyphus/calculators/VRIPot.py +37 -0
  145. pysisyphus/calculators/WFOWrapper.py +333 -0
  146. pysisyphus/calculators/WFOWrapper2.py +341 -0
  147. pysisyphus/calculators/XTB.py +418 -0
  148. pysisyphus/calculators/__init__.py +81 -0
  149. pysisyphus/calculators/cosmo_data.py +139 -0
  150. pysisyphus/calculators/parser.py +150 -0
  151. pysisyphus/color.py +19 -0
  152. pysisyphus/config.py +133 -0
  153. pysisyphus/constants.py +65 -0
  154. pysisyphus/cos/AdaptiveNEB.py +230 -0
  155. pysisyphus/cos/ChainOfStates.py +725 -0
  156. pysisyphus/cos/FreeEndNEB.py +25 -0
  157. pysisyphus/cos/FreezingString.py +103 -0
  158. pysisyphus/cos/GrowingChainOfStates.py +71 -0
  159. pysisyphus/cos/GrowingNT.py +309 -0
  160. pysisyphus/cos/GrowingString.py +508 -0
  161. pysisyphus/cos/NEB.py +189 -0
  162. pysisyphus/cos/SimpleZTS.py +64 -0
  163. pysisyphus/cos/__init__.py +22 -0
  164. pysisyphus/cos/stiffness.py +199 -0
  165. pysisyphus/drivers/__init__.py +17 -0
  166. pysisyphus/drivers/afir.py +855 -0
  167. pysisyphus/drivers/barriers.py +271 -0
  168. pysisyphus/drivers/birkholz.py +138 -0
  169. pysisyphus/drivers/cluster.py +318 -0
  170. pysisyphus/drivers/diabatization.py +133 -0
  171. pysisyphus/drivers/merge.py +368 -0
  172. pysisyphus/drivers/merge_mol2.py +322 -0
  173. pysisyphus/drivers/opt.py +375 -0
  174. pysisyphus/drivers/perf.py +91 -0
  175. pysisyphus/drivers/pka.py +52 -0
  176. pysisyphus/drivers/precon_pos_rot.py +669 -0
  177. pysisyphus/drivers/rates.py +480 -0
  178. pysisyphus/drivers/replace.py +219 -0
  179. pysisyphus/drivers/scan.py +212 -0
  180. pysisyphus/drivers/spectrum.py +166 -0
  181. pysisyphus/drivers/thermo.py +31 -0
  182. pysisyphus/dynamics/Gaussian.py +103 -0
  183. pysisyphus/dynamics/__init__.py +20 -0
  184. pysisyphus/dynamics/colvars.py +136 -0
  185. pysisyphus/dynamics/driver.py +297 -0
  186. pysisyphus/dynamics/helpers.py +256 -0
  187. pysisyphus/dynamics/lincs.py +105 -0
  188. pysisyphus/dynamics/mdp.py +364 -0
  189. pysisyphus/dynamics/rattle.py +121 -0
  190. pysisyphus/dynamics/thermostats.py +128 -0
  191. pysisyphus/dynamics/wigner.py +266 -0
  192. pysisyphus/elem_data.py +3473 -0
  193. pysisyphus/exceptions.py +2 -0
  194. pysisyphus/filtertrj.py +69 -0
  195. pysisyphus/helpers.py +623 -0
  196. pysisyphus/helpers_pure.py +649 -0
  197. pysisyphus/init_logging.py +50 -0
  198. pysisyphus/intcoords/Bend.py +69 -0
  199. pysisyphus/intcoords/Bend2.py +25 -0
  200. pysisyphus/intcoords/BondedFragment.py +32 -0
  201. pysisyphus/intcoords/Cartesian.py +41 -0
  202. pysisyphus/intcoords/CartesianCoords.py +140 -0
  203. pysisyphus/intcoords/Coords.py +56 -0
  204. pysisyphus/intcoords/DLC.py +197 -0
  205. pysisyphus/intcoords/DistanceFunction.py +34 -0
  206. pysisyphus/intcoords/DummyImproper.py +70 -0
  207. pysisyphus/intcoords/DummyTorsion.py +72 -0
  208. pysisyphus/intcoords/LinearBend.py +105 -0
  209. pysisyphus/intcoords/LinearDisplacement.py +80 -0
  210. pysisyphus/intcoords/OutOfPlane.py +59 -0
  211. pysisyphus/intcoords/PrimTypes.py +286 -0
  212. pysisyphus/intcoords/Primitive.py +137 -0
  213. pysisyphus/intcoords/RedundantCoords.py +659 -0
  214. pysisyphus/intcoords/RobustTorsion.py +59 -0
  215. pysisyphus/intcoords/Rotation.py +147 -0
  216. pysisyphus/intcoords/Stretch.py +31 -0
  217. pysisyphus/intcoords/Torsion.py +101 -0
  218. pysisyphus/intcoords/Torsion2.py +25 -0
  219. pysisyphus/intcoords/Translation.py +45 -0
  220. pysisyphus/intcoords/__init__.py +61 -0
  221. pysisyphus/intcoords/augment_bonds.py +126 -0
  222. pysisyphus/intcoords/derivatives.py +10512 -0
  223. pysisyphus/intcoords/eval.py +80 -0
  224. pysisyphus/intcoords/exceptions.py +37 -0
  225. pysisyphus/intcoords/findiffs.py +48 -0
  226. pysisyphus/intcoords/generate_derivatives.py +414 -0
  227. pysisyphus/intcoords/helpers.py +235 -0
  228. pysisyphus/intcoords/logging_conf.py +10 -0
  229. pysisyphus/intcoords/mp_derivatives.py +10836 -0
  230. pysisyphus/intcoords/setup.py +962 -0
  231. pysisyphus/intcoords/setup_fast.py +176 -0
  232. pysisyphus/intcoords/update.py +272 -0
  233. pysisyphus/intcoords/valid.py +89 -0
  234. pysisyphus/interpolate/Geodesic.py +93 -0
  235. pysisyphus/interpolate/IDPP.py +55 -0
  236. pysisyphus/interpolate/Interpolator.py +116 -0
  237. pysisyphus/interpolate/LST.py +70 -0
  238. pysisyphus/interpolate/Redund.py +152 -0
  239. pysisyphus/interpolate/__init__.py +9 -0
  240. pysisyphus/interpolate/helpers.py +34 -0
  241. pysisyphus/io/__init__.py +22 -0
  242. pysisyphus/io/aomix.py +178 -0
  243. pysisyphus/io/cjson.py +24 -0
  244. pysisyphus/io/crd.py +101 -0
  245. pysisyphus/io/cube.py +220 -0
  246. pysisyphus/io/fchk.py +184 -0
  247. pysisyphus/io/hdf5.py +49 -0
  248. pysisyphus/io/hessian.py +72 -0
  249. pysisyphus/io/mol2.py +146 -0
  250. pysisyphus/io/molden.py +293 -0
  251. pysisyphus/io/orca.py +189 -0
  252. pysisyphus/io/pdb.py +269 -0
  253. pysisyphus/io/psf.py +79 -0
  254. pysisyphus/io/pubchem.py +31 -0
  255. pysisyphus/io/qcschema.py +34 -0
  256. pysisyphus/io/sdf.py +29 -0
  257. pysisyphus/io/xyz.py +61 -0
  258. pysisyphus/io/zmat.py +175 -0
  259. pysisyphus/irc/DWI.py +108 -0
  260. pysisyphus/irc/DampedVelocityVerlet.py +134 -0
  261. pysisyphus/irc/Euler.py +22 -0
  262. pysisyphus/irc/EulerPC.py +345 -0
  263. pysisyphus/irc/GonzalezSchlegel.py +187 -0
  264. pysisyphus/irc/IMKMod.py +164 -0
  265. pysisyphus/irc/IRC.py +878 -0
  266. pysisyphus/irc/IRCDummy.py +10 -0
  267. pysisyphus/irc/Instanton.py +307 -0
  268. pysisyphus/irc/LQA.py +53 -0
  269. pysisyphus/irc/ModeKill.py +136 -0
  270. pysisyphus/irc/ParamPlot.py +53 -0
  271. pysisyphus/irc/RK4.py +36 -0
  272. pysisyphus/irc/__init__.py +31 -0
  273. pysisyphus/irc/initial_displ.py +219 -0
  274. pysisyphus/linalg.py +411 -0
  275. pysisyphus/line_searches/Backtracking.py +88 -0
  276. pysisyphus/line_searches/HagerZhang.py +184 -0
  277. pysisyphus/line_searches/LineSearch.py +232 -0
  278. pysisyphus/line_searches/StrongWolfe.py +108 -0
  279. pysisyphus/line_searches/__init__.py +9 -0
  280. pysisyphus/line_searches/interpol.py +15 -0
  281. pysisyphus/modefollow/NormalMode.py +40 -0
  282. pysisyphus/modefollow/__init__.py +10 -0
  283. pysisyphus/modefollow/davidson.py +199 -0
  284. pysisyphus/modefollow/lanczos.py +95 -0
  285. pysisyphus/optimizers/BFGS.py +99 -0
  286. pysisyphus/optimizers/BacktrackingOptimizer.py +113 -0
  287. pysisyphus/optimizers/ConjugateGradient.py +98 -0
  288. pysisyphus/optimizers/CubicNewton.py +75 -0
  289. pysisyphus/optimizers/FIRE.py +113 -0
  290. pysisyphus/optimizers/HessianOptimizer.py +1176 -0
  291. pysisyphus/optimizers/LBFGS.py +228 -0
  292. pysisyphus/optimizers/LayerOpt.py +411 -0
  293. pysisyphus/optimizers/MicroOptimizer.py +169 -0
  294. pysisyphus/optimizers/NCOptimizer.py +90 -0
  295. pysisyphus/optimizers/Optimizer.py +1084 -0
  296. pysisyphus/optimizers/PreconLBFGS.py +260 -0
  297. pysisyphus/optimizers/PreconSteepestDescent.py +7 -0
  298. pysisyphus/optimizers/QuickMin.py +74 -0
  299. pysisyphus/optimizers/RFOptimizer.py +181 -0
  300. pysisyphus/optimizers/RSA.py +99 -0
  301. pysisyphus/optimizers/StabilizedQNMethod.py +248 -0
  302. pysisyphus/optimizers/SteepestDescent.py +23 -0
  303. pysisyphus/optimizers/StringOptimizer.py +173 -0
  304. pysisyphus/optimizers/__init__.py +41 -0
  305. pysisyphus/optimizers/closures.py +301 -0
  306. pysisyphus/optimizers/cls_map.py +58 -0
  307. pysisyphus/optimizers/exceptions.py +6 -0
  308. pysisyphus/optimizers/gdiis.py +280 -0
  309. pysisyphus/optimizers/guess_hessians.py +311 -0
  310. pysisyphus/optimizers/hessian_updates.py +355 -0
  311. pysisyphus/optimizers/poly_fit.py +285 -0
  312. pysisyphus/optimizers/precon.py +153 -0
  313. pysisyphus/optimizers/restrict_step.py +24 -0
  314. pysisyphus/pack.py +172 -0
  315. pysisyphus/peakdetect.py +948 -0
  316. pysisyphus/plot.py +1031 -0
  317. pysisyphus/run.py +2106 -0
  318. pysisyphus/socket_helper.py +74 -0
  319. pysisyphus/stocastic/FragmentKick.py +132 -0
  320. pysisyphus/stocastic/Kick.py +81 -0
  321. pysisyphus/stocastic/Pipeline.py +303 -0
  322. pysisyphus/stocastic/__init__.py +21 -0
  323. pysisyphus/stocastic/align.py +127 -0
  324. pysisyphus/testing.py +96 -0
  325. pysisyphus/thermo.py +156 -0
  326. pysisyphus/trj.py +824 -0
  327. pysisyphus/tsoptimizers/RSIRFOptimizer.py +56 -0
  328. pysisyphus/tsoptimizers/RSPRFOptimizer.py +182 -0
  329. pysisyphus/tsoptimizers/TRIM.py +59 -0
  330. pysisyphus/tsoptimizers/TSHessianOptimizer.py +463 -0
  331. pysisyphus/tsoptimizers/__init__.py +23 -0
  332. pysisyphus/wavefunction/Basis.py +239 -0
  333. pysisyphus/wavefunction/DIIS.py +76 -0
  334. pysisyphus/wavefunction/__init__.py +25 -0
  335. pysisyphus/wavefunction/build_ext.py +42 -0
  336. pysisyphus/wavefunction/cart2sph.py +190 -0
  337. pysisyphus/wavefunction/diabatization.py +304 -0
  338. pysisyphus/wavefunction/excited_states.py +435 -0
  339. pysisyphus/wavefunction/gen_ints.py +1811 -0
  340. pysisyphus/wavefunction/helpers.py +104 -0
  341. pysisyphus/wavefunction/ints/__init__.py +0 -0
  342. pysisyphus/wavefunction/ints/boys.py +193 -0
  343. pysisyphus/wavefunction/ints/boys_table_N_64_xasym_27.1_step_0.01.npy +0 -0
  344. pysisyphus/wavefunction/ints/cart_gto3d.py +176 -0
  345. pysisyphus/wavefunction/ints/coulomb3d.py +25928 -0
  346. pysisyphus/wavefunction/ints/diag_quadrupole3d.py +10036 -0
  347. pysisyphus/wavefunction/ints/dipole3d.py +8762 -0
  348. pysisyphus/wavefunction/ints/int2c2e3d.py +7198 -0
  349. pysisyphus/wavefunction/ints/int3c2e3d_sph.py +65040 -0
  350. pysisyphus/wavefunction/ints/kinetic3d.py +8240 -0
  351. pysisyphus/wavefunction/ints/ovlp3d.py +3777 -0
  352. pysisyphus/wavefunction/ints/quadrupole3d.py +15054 -0
  353. pysisyphus/wavefunction/ints/self_ovlp3d.py +198 -0
  354. pysisyphus/wavefunction/localization.py +458 -0
  355. pysisyphus/wavefunction/multipole.py +159 -0
  356. pysisyphus/wavefunction/normalization.py +36 -0
  357. pysisyphus/wavefunction/pop_analysis.py +134 -0
  358. pysisyphus/wavefunction/shells.py +1171 -0
  359. pysisyphus/wavefunction/wavefunction.py +504 -0
  360. pysisyphus/wrapper/__init__.py +11 -0
  361. pysisyphus/wrapper/exceptions.py +2 -0
  362. pysisyphus/wrapper/jmol.py +120 -0
  363. pysisyphus/wrapper/mwfn.py +169 -0
  364. pysisyphus/wrapper/packmol.py +71 -0
  365. pysisyphus/xyzloader.py +168 -0
  366. pysisyphus/yaml_mods.py +45 -0
  367. thermoanalysis/LICENSE +674 -0
  368. thermoanalysis/QCData.py +244 -0
  369. thermoanalysis/__init__.py +0 -0
  370. thermoanalysis/config.py +3 -0
  371. thermoanalysis/constants.py +20 -0
  372. thermoanalysis/thermo.py +1011 -0
@@ -0,0 +1,3473 @@
1
+ import itertools as it
2
+
3
+ import numpy as np
4
+
5
+
6
+ # Taken from periodictable-1.5.0
7
+ MASS_DICT = {
8
+ "x": 1., # dummy atom
9
+ "n": 14.0067,
10
+ "h": 1.00794,
11
+ "he": 4.002602,
12
+ "li": 6.941,
13
+ "be": 9.012182,
14
+ "b": 10.811,
15
+ "c": 12.0107,
16
+ "o": 15.9994,
17
+ "f": 18.9984032,
18
+ "ne": 20.1797,
19
+ "na": 22.98977,
20
+ "mg": 24.305,
21
+ "al": 26.981538,
22
+ "si": 28.0855,
23
+ "p": 30.973761,
24
+ "s": 32.065,
25
+ "cl": 35.453,
26
+ "ar": 39.948,
27
+ "k": 39.0983,
28
+ "ca": 40.078,
29
+ "sc": 44.95591,
30
+ "ti": 47.867,
31
+ "v": 50.9415,
32
+ "cr": 51.9961,
33
+ "mn": 54.938049,
34
+ "fe": 55.845,
35
+ "co": 58.9332,
36
+ "ni": 58.6934,
37
+ "cu": 63.546,
38
+ "zn": 65.409,
39
+ "ga": 69.723,
40
+ "ge": 72.64,
41
+ "as": 74.9216,
42
+ "se": 78.96,
43
+ "br": 79.904,
44
+ "kr": 83.798,
45
+ "rb": 85.4678,
46
+ "sr": 87.62,
47
+ "y": 88.90585,
48
+ "zr": 91.224,
49
+ "nb": 92.90638,
50
+ "mo": 95.94,
51
+ "tc": 98,
52
+ "ru": 101.07,
53
+ "rh": 102.9055,
54
+ "pd": 106.42,
55
+ "ag": 107.8682,
56
+ "cd": 112.411,
57
+ "in": 114.818,
58
+ "sn": 118.71,
59
+ "sb": 121.76,
60
+ "te": 127.6,
61
+ "i": 126.90447,
62
+ "xe": 131.293,
63
+ "cs": 132.90545,
64
+ "ba": 137.327,
65
+ "la": 138.9055,
66
+ "ce": 140.116,
67
+ "pr": 140.90765,
68
+ "nd": 144.24,
69
+ "pm": 145,
70
+ "sm": 150.36,
71
+ "eu": 151.964,
72
+ "gd": 157.25,
73
+ "tb": 158.92534,
74
+ "dy": 162.5,
75
+ "ho": 164.93032,
76
+ "er": 167.259,
77
+ "tm": 168.93421,
78
+ "yb": 173.04,
79
+ "lu": 174.967,
80
+ "hf": 178.49,
81
+ "ta": 180.9479,
82
+ "w": 183.84,
83
+ "re": 186.207,
84
+ "os": 190.23,
85
+ "ir": 192.217,
86
+ "pt": 195.078,
87
+ "au": 196.96655,
88
+ "hg": 200.59,
89
+ "tl": 204.3833,
90
+ "pb": 207.2,
91
+ "bi": 208.98038,
92
+ "po": 209,
93
+ "at": 210,
94
+ "rn": 222,
95
+ "fr": 223,
96
+ "ra": 226,
97
+ "ac": 227,
98
+ "th": 232.0381,
99
+ "pa": 231.03588,
100
+ "u": 238.02891,
101
+ "np": 237,
102
+ "pu": 244,
103
+ "am": 243,
104
+ "cm": 247,
105
+ "bk": 247,
106
+ "cf": 251,
107
+ "es": 252,
108
+ "fm": 257,
109
+ "md": 258,
110
+ "no": 259,
111
+ "lr": 262,
112
+ "rf": 261,
113
+ "db": 262,
114
+ "sg": 266,
115
+ "bh": 264,
116
+ "hs": 277,
117
+ "mt": 268,
118
+ "ds": 281,
119
+ "rg": 272,
120
+ "cn": 285,
121
+ "nh": 286,
122
+ "fl": 289,
123
+ "mc": 289,
124
+ "lv": 293,
125
+ "ts": 294,
126
+ "og": 294,
127
+ }
128
+ KNOWN_ATOMS = tuple(MASS_DICT.keys())
129
+
130
+
131
+ # Taken from periodictable-1.5.3
132
+ ISOTOPE_DICT = {
133
+ ("ac", 207): 207.01209,
134
+ ("ac", 208): 208.01149,
135
+ ("ac", 209): 209.00957,
136
+ ("ac", 210): 210.00926,
137
+ ("ac", 211): 211.00765,
138
+ ("ac", 212): 212.00781,
139
+ ("ac", 213): 213.00657,
140
+ ("ac", 214): 214.00689,
141
+ ("ac", 215): 215.00645,
142
+ ("ac", 216): 216.008721,
143
+ ("ac", 217): 217.009333,
144
+ ("ac", 218): 218.01163,
145
+ ("ac", 219): 219.0124,
146
+ ("ac", 220): 220.01475,
147
+ ("ac", 221): 221.01558,
148
+ ("ac", 222): 222.017829,
149
+ ("ac", 223): 223.019126,
150
+ ("ac", 224): 224.021708,
151
+ ("ac", 225): 225.023221,
152
+ ("ac", 226): 226.02609,
153
+ ("ac", 227): 227.027747,
154
+ ("ac", 228): 228.0310148,
155
+ ("ac", 229): 229.03293,
156
+ ("ac", 230): 230.03603,
157
+ ("ac", 231): 231.03855,
158
+ ("ac", 232): 232.04202,
159
+ ("ac", 233): 233.04455,
160
+ ("ac", 234): 234.04842,
161
+ ("ac", 235): 235.0511,
162
+ ("ac", 236): 236.05518,
163
+ ("ag", 94): 93.94278,
164
+ ("ag", 95): 94.93548,
165
+ ("ag", 96): 95.93068,
166
+ ("ag", 97): 96.924,
167
+ ("ag", 98): 97.92176,
168
+ ("ag", 99): 98.9176,
169
+ ("ag", 100): 99.91607,
170
+ ("ag", 101): 100.9128,
171
+ ("ag", 102): 101.912,
172
+ ("ag", 103): 102.908972,
173
+ ("ag", 104): 103.908628,
174
+ ("ag", 105): 104.906528,
175
+ ("ag", 106): 105.906666,
176
+ ("ag", 107): 106.905093,
177
+ ("ag", 108): 107.905954,
178
+ ("ag", 109): 108.904756,
179
+ ("ag", 110): 109.90611,
180
+ ("ag", 111): 110.905295,
181
+ ("ag", 112): 111.907004,
182
+ ("ag", 113): 112.906566,
183
+ ("ag", 114): 113.908808,
184
+ ("ag", 115): 114.90876,
185
+ ("ag", 116): 115.91136,
186
+ ("ag", 117): 116.91168,
187
+ ("ag", 118): 117.91458,
188
+ ("ag", 119): 118.91567,
189
+ ("ag", 120): 119.91879,
190
+ ("ag", 121): 120.91985,
191
+ ("ag", 122): 121.92332,
192
+ ("ag", 123): 122.9249,
193
+ ("ag", 124): 123.92853,
194
+ ("ag", 125): 124.93054,
195
+ ("ag", 126): 125.9345,
196
+ ("ag", 127): 126.93688,
197
+ ("al", 21): 21.02804,
198
+ ("al", 22): 22.01952,
199
+ ("al", 23): 23.007265,
200
+ ("al", 24): 23.999941,
201
+ ("al", 25): 24.9904286,
202
+ ("al", 26): 25.98689166,
203
+ ("al", 27): 26.98153844,
204
+ ("al", 28): 27.98191018,
205
+ ("al", 29): 28.9804448,
206
+ ("al", 30): 29.98296,
207
+ ("al", 31): 30.983946,
208
+ ("al", 32): 31.98812,
209
+ ("al", 33): 32.99087,
210
+ ("al", 34): 33.99693,
211
+ ("al", 35): 34.99994,
212
+ ("al", 36): 36.00635,
213
+ ("al", 37): 37.01031,
214
+ ("al", 38): 38.0169,
215
+ ("al", 39): 39.0219,
216
+ ("am", 231): 231.04556,
217
+ ("am", 232): 232.04659,
218
+ ("am", 233): 233.04647,
219
+ ("am", 234): 234.04779,
220
+ ("am", 235): 235.04803,
221
+ ("am", 236): 236.04957,
222
+ ("am", 237): 237.04997,
223
+ ("am", 238): 238.05198,
224
+ ("am", 239): 239.053018,
225
+ ("am", 240): 240.055288,
226
+ ("am", 241): 241.0568229,
227
+ ("am", 242): 242.059543,
228
+ ("am", 243): 243.0613727,
229
+ ("am", 244): 244.0642794,
230
+ ("am", 245): 245.066445,
231
+ ("am", 246): 246.069768,
232
+ ("am", 247): 247.07209,
233
+ ("am", 248): 248.07575,
234
+ ("am", 249): 249.07848,
235
+ ("ar", 30): 30.02156,
236
+ ("ar", 31): 31.01213,
237
+ ("ar", 32): 31.99766,
238
+ ("ar", 33): 32.98993,
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+ ("ar", 34): 33.98027,
240
+ ("ar", 35): 34.9752567,
241
+ ("ar", 36): 35.96754628,
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+ ("ar", 37): 36.9667759,
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+ ("ar", 38): 37.9627322,
244
+ ("ar", 39): 38.964313,
245
+ ("ar", 40): 39.962383123,
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+ ("ar", 41): 40.9645008,
247
+ ("ar", 42): 41.96305,
248
+ ("ar", 43): 42.96567,
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+ ("ar", 44): 43.965365,
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+ ("ar", 45): 44.96809,
251
+ ("ar", 46): 45.96809,
252
+ ("ar", 47): 46.97219,
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+ ("ar", 48): 47.97507,
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+ ("ar", 49): 48.98218,
255
+ ("ar", 50): 49.98594,
256
+ ("ar", 51): 50.99324,
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+ ("ar", 52): 51.99817,
258
+ ("ar", 53): 53.00623,
259
+ ("as", 60): 59.99313,
260
+ ("as", 61): 60.98062,
261
+ ("as", 62): 61.9732,
262
+ ("as", 63): 62.96369,
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+ ("as", 64): 63.95757,
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+ ("as", 65): 64.94948,
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+ ("as", 66): 65.94437,
266
+ ("as", 67): 66.93919,
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+ ("as", 68): 67.93679,
268
+ ("as", 69): 68.93228,
269
+ ("as", 70): 69.93093,
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+ ("as", 71): 70.927115,
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+ ("as", 72): 71.926753,
272
+ ("as", 73): 72.923825,
273
+ ("as", 74): 73.9239291,
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+ ("as", 75): 74.9215964,
275
+ ("as", 76): 75.9223939,
276
+ ("as", 77): 76.9206477,
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+ ("as", 78): 77.921829,
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+ ("as", 79): 78.920948,
279
+ ("as", 80): 79.922578,
280
+ ("as", 81): 80.922133,
281
+ ("as", 82): 81.9245,
282
+ ("as", 83): 82.92498,
283
+ ("as", 84): 83.92906,
284
+ ("as", 85): 84.93181,
285
+ ("as", 86): 85.93623,
286
+ ("as", 87): 86.93958,
287
+ ("as", 88): 87.94456,
288
+ ("as", 89): 88.94923,
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+ ("at", 193): 193.00019,
290
+ ("at", 194): 193.99897,
291
+ ("at", 195): 194.99655,
292
+ ("at", 196): 195.9957,
293
+ ("at", 197): 196.99329,
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+ ("at", 198): 197.99275,
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+ ("at", 199): 198.99063,
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+ ("at", 200): 199.99029,
297
+ ("at", 201): 200.98849,
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+ ("at", 202): 201.98845,
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+ ("at", 203): 202.98685,
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+ ("at", 205): 204.98604,
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+ ("at", 208): 207.986583,
305
+ ("at", 209): 208.986159,
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+ ("at", 210): 209.987131,
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+ ("at", 212): 211.990735,
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+ ("at", 213): 212.992921,
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+ ("at", 214): 213.996356,
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+ ("at", 215): 214.998641,
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+ ("at", 216): 216.002409,
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+ ("at", 217): 217.00471,
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+ ("at", 218): 218.008681,
315
+ ("at", 219): 219.0113,
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+ ("at", 220): 220.0153,
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+ ("at", 221): 221.01814,
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+ ("at", 222): 222.02233,
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+ ("at", 223): 223.02534,
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+ ("au", 171): 170.99177,
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+ ("au", 205): 204.97961,
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+ ("b", 7): 7.02992,
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+ ("b", 8): 8.0246067,
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+ ("b", 9): 9.0133288,
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+ ("b", 10): 10.012937,
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+ ("b", 11): 11.0093055,
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+ ("b", 12): 12.0143521,
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+ ("b", 13): 13.0177803,
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+ ("b", 16): 16.03981,
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+ ("b", 17): 17.04693,
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+ ("b", 18): 18.05617,
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+ ("b", 19): 19.06373,
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+ ("ba", 114): 113.95094,
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+ ("ba", 127): 126.91112,
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1600
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1799
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1800
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1801
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1802
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1803
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1804
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1830
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1831
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1832
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1835
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1850
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1853
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1857
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1858
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1859
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1860
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1877
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1879
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1880
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1881
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1885
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1896
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1897
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1898
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1899
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1900
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1906
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1908
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1909
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1910
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1911
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1912
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1913
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1914
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1915
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1916
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1917
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1918
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1919
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1920
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1921
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1922
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1923
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1924
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1925
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1926
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1927
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1928
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1929
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1930
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1931
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1932
+ ("pd", 100): 99.908505,
1933
+ ("pd", 101): 100.908289,
1934
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1935
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1936
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1937
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1938
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1939
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1940
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1941
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1942
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1943
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1944
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1945
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1946
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1947
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1948
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1949
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1950
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1951
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1952
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1953
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1954
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1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
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1967
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1968
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1969
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1970
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1971
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1972
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1973
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1974
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1975
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1976
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1977
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1978
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1979
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1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2013
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2014
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2015
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2016
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2017
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2018
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2019
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2020
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2021
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2022
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2023
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2024
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2025
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2026
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2027
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2028
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2029
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2030
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2031
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2032
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2033
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2034
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2035
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2036
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2037
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2038
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2039
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2040
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2041
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2042
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2043
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2044
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2045
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2046
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2047
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2048
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2049
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2050
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2051
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2052
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2053
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2054
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2055
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2056
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2057
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2058
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2059
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2060
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2061
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2062
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2063
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2064
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2065
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2066
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2067
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2068
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2069
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2070
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2071
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2072
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2073
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2074
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2075
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2076
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2077
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2078
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2079
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2080
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2081
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2082
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2083
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2084
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2085
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2086
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2087
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2088
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2089
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2090
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2091
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2092
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2093
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2094
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2095
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2096
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2097
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2098
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2099
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2100
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2101
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2102
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2103
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2104
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2105
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2106
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2107
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2108
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2109
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2110
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2111
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2112
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2113
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2114
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2115
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2116
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2117
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2118
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2119
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2120
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2121
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2122
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2123
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2124
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2125
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2126
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2127
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2128
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2129
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2130
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2131
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2132
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2133
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2134
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2135
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2136
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2137
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2138
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2139
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2140
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2141
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2142
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2143
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2144
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2145
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2146
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2147
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2148
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2149
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2150
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2151
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2152
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2153
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2161
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2162
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2163
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2165
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2166
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2167
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2168
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2169
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2170
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2171
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2172
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2173
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2174
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2175
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2176
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2178
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2180
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2181
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2182
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2183
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2184
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2185
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2186
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2187
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2188
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2189
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2190
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2191
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2192
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2193
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2194
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2195
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2196
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2197
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2198
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2200
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2201
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2202
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2203
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2204
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2205
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2206
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2207
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2208
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2209
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2210
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2211
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2215
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2218
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2219
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2220
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2221
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2223
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2229
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2238
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2239
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2240
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2241
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2248
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2249
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2250
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2251
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2252
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2253
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2255
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+ ("v", 58): 57.95665,
2873
+ ("v", 59): 58.9593,
2874
+ ("v", 60): 59.9645,
2875
+ ("v", 61): 60.96741,
2876
+ ("v", 62): 61.97314,
2877
+ ("v", 63): 62.97675,
2878
+ ("w", 158): 157.97394,
2879
+ ("w", 159): 158.97228,
2880
+ ("w", 160): 159.96837,
2881
+ ("w", 161): 160.96709,
2882
+ ("w", 162): 161.96334,
2883
+ ("w", 163): 162.96253,
2884
+ ("w", 164): 163.95898,
2885
+ ("w", 165): 164.95834,
2886
+ ("w", 166): 165.95502,
2887
+ ("w", 167): 166.95467,
2888
+ ("w", 168): 167.95186,
2889
+ ("w", 169): 168.95176,
2890
+ ("w", 170): 169.94929,
2891
+ ("w", 171): 170.94946,
2892
+ ("w", 172): 171.94742,
2893
+ ("w", 173): 172.94783,
2894
+ ("w", 174): 173.94616,
2895
+ ("w", 175): 174.94677,
2896
+ ("w", 176): 175.94559,
2897
+ ("w", 177): 176.94662,
2898
+ ("w", 178): 177.94585,
2899
+ ("w", 179): 178.947072,
2900
+ ("w", 180): 179.946706,
2901
+ ("w", 181): 180.948198,
2902
+ ("w", 182): 181.948206,
2903
+ ("w", 183): 182.9502245,
2904
+ ("w", 184): 183.9509326,
2905
+ ("w", 185): 184.9534206,
2906
+ ("w", 186): 185.954362,
2907
+ ("w", 187): 186.957158,
2908
+ ("w", 188): 187.958487,
2909
+ ("w", 189): 188.96191,
2910
+ ("w", 190): 189.96318,
2911
+ ("xe", 110): 109.94448,
2912
+ ("xe", 111): 110.94163,
2913
+ ("xe", 112): 111.93567,
2914
+ ("xe", 113): 112.93338,
2915
+ ("xe", 114): 113.92815,
2916
+ ("xe", 115): 114.92654,
2917
+ ("xe", 116): 115.92174,
2918
+ ("xe", 117): 116.92056,
2919
+ ("xe", 118): 117.91657,
2920
+ ("xe", 119): 118.91555,
2921
+ ("xe", 120): 119.91215,
2922
+ ("xe", 121): 120.911386,
2923
+ ("xe", 122): 121.90855,
2924
+ ("xe", 123): 122.908471,
2925
+ ("xe", 124): 123.9058958,
2926
+ ("xe", 125): 124.9063982,
2927
+ ("xe", 126): 125.904269,
2928
+ ("xe", 127): 126.90518,
2929
+ ("xe", 128): 127.9035304,
2930
+ ("xe", 129): 128.9047795,
2931
+ ("xe", 130): 129.9035079,
2932
+ ("xe", 131): 130.9050819,
2933
+ ("xe", 132): 131.9041545,
2934
+ ("xe", 133): 132.905906,
2935
+ ("xe", 134): 133.9053945,
2936
+ ("xe", 135): 134.907207,
2937
+ ("xe", 136): 135.90722,
2938
+ ("xe", 137): 136.911563,
2939
+ ("xe", 138): 137.91399,
2940
+ ("xe", 139): 138.918787,
2941
+ ("xe", 140): 139.92164,
2942
+ ("xe", 141): 140.92665,
2943
+ ("xe", 142): 141.9297,
2944
+ ("xe", 143): 142.93489,
2945
+ ("xe", 144): 143.93823,
2946
+ ("xe", 145): 144.94367,
2947
+ ("xe", 146): 145.9473,
2948
+ ("xe", 147): 146.95301,
2949
+ ("y", 77): 76.94962,
2950
+ ("y", 78): 77.9435,
2951
+ ("y", 79): 78.93735,
2952
+ ("y", 80): 79.93434,
2953
+ ("y", 81): 80.92913,
2954
+ ("y", 82): 81.92679,
2955
+ ("y", 83): 82.92235,
2956
+ ("y", 84): 83.92039,
2957
+ ("y", 85): 84.916427,
2958
+ ("y", 86): 85.914888,
2959
+ ("y", 87): 86.9108778,
2960
+ ("y", 88): 87.9095034,
2961
+ ("y", 89): 88.9058479,
2962
+ ("y", 90): 89.9071514,
2963
+ ("y", 91): 90.907303,
2964
+ ("y", 92): 91.908947,
2965
+ ("y", 93): 92.909582,
2966
+ ("y", 94): 93.911594,
2967
+ ("y", 95): 94.912824,
2968
+ ("y", 96): 95.915898,
2969
+ ("y", 97): 96.918131,
2970
+ ("y", 98): 97.92222,
2971
+ ("y", 99): 98.924635,
2972
+ ("y", 100): 99.92776,
2973
+ ("y", 101): 100.93031,
2974
+ ("y", 102): 101.93356,
2975
+ ("y", 103): 102.93694,
2976
+ ("y", 104): 103.94145,
2977
+ ("y", 105): 104.94509,
2978
+ ("y", 106): 105.95022,
2979
+ ("yb", 148): 147.96676,
2980
+ ("yb", 149): 148.96348,
2981
+ ("yb", 150): 149.95799,
2982
+ ("yb", 151): 150.95525,
2983
+ ("yb", 152): 151.95017,
2984
+ ("yb", 153): 152.94921,
2985
+ ("yb", 154): 153.94624,
2986
+ ("yb", 155): 154.94579,
2987
+ ("yb", 156): 155.94285,
2988
+ ("yb", 157): 156.94266,
2989
+ ("yb", 158): 157.939858,
2990
+ ("yb", 159): 158.94015,
2991
+ ("yb", 160): 159.93756,
2992
+ ("yb", 161): 160.93785,
2993
+ ("yb", 162): 161.93575,
2994
+ ("yb", 163): 162.93627,
2995
+ ("yb", 164): 163.93452,
2996
+ ("yb", 165): 164.935398,
2997
+ ("yb", 166): 165.93388,
2998
+ ("yb", 167): 166.934947,
2999
+ ("yb", 168): 167.933894,
3000
+ ("yb", 169): 168.935187,
3001
+ ("yb", 170): 169.934759,
3002
+ ("yb", 171): 170.936322,
3003
+ ("yb", 172): 171.9363777,
3004
+ ("yb", 173): 172.9382068,
3005
+ ("yb", 174): 173.9388581,
3006
+ ("yb", 175): 174.9412725,
3007
+ ("yb", 176): 175.942568,
3008
+ ("yb", 177): 176.945257,
3009
+ ("yb", 178): 177.946643,
3010
+ ("yb", 179): 178.95017,
3011
+ ("yb", 180): 179.95233,
3012
+ ("yb", 181): 180.95615,
3013
+ ("zn", 54): 53.99295,
3014
+ ("zn", 55): 54.98398,
3015
+ ("zn", 56): 55.97238,
3016
+ ("zn", 57): 56.96491,
3017
+ ("zn", 58): 57.9546,
3018
+ ("zn", 59): 58.94927,
3019
+ ("zn", 60): 59.941832,
3020
+ ("zn", 61): 60.939514,
3021
+ ("zn", 62): 61.934334,
3022
+ ("zn", 63): 62.9332156,
3023
+ ("zn", 64): 63.9291466,
3024
+ ("zn", 65): 64.9292451,
3025
+ ("zn", 66): 65.9260368,
3026
+ ("zn", 67): 66.9271309,
3027
+ ("zn", 68): 67.9248476,
3028
+ ("zn", 69): 68.9265535,
3029
+ ("zn", 70): 69.925325,
3030
+ ("zn", 71): 70.927727,
3031
+ ("zn", 72): 71.926861,
3032
+ ("zn", 73): 72.92978,
3033
+ ("zn", 74): 73.92946,
3034
+ ("zn", 75): 74.93294,
3035
+ ("zn", 76): 75.93339,
3036
+ ("zn", 77): 76.93709,
3037
+ ("zn", 78): 77.93857,
3038
+ ("zn", 79): 78.94268,
3039
+ ("zn", 80): 79.94441,
3040
+ ("zn", 81): 80.95048,
3041
+ ("zn", 82): 81.95484,
3042
+ ("zr", 79): 78.94916,
3043
+ ("zr", 80): 79.94055,
3044
+ ("zr", 81): 80.93682,
3045
+ ("zr", 82): 81.93109,
3046
+ ("zr", 83): 82.92865,
3047
+ ("zr", 84): 83.92325,
3048
+ ("zr", 85): 84.92147,
3049
+ ("zr", 86): 85.91647,
3050
+ ("zr", 87): 86.914817,
3051
+ ("zr", 88): 87.910226,
3052
+ ("zr", 89): 88.908889,
3053
+ ("zr", 90): 89.9047037,
3054
+ ("zr", 91): 90.905645,
3055
+ ("zr", 92): 91.9050401,
3056
+ ("zr", 93): 92.9064756,
3057
+ ("zr", 94): 93.9063158,
3058
+ ("zr", 95): 94.9080427,
3059
+ ("zr", 96): 95.908276,
3060
+ ("zr", 97): 96.910951,
3061
+ ("zr", 98): 97.912746,
3062
+ ("zr", 99): 98.916511,
3063
+ ("zr", 100): 99.91776,
3064
+ ("zr", 101): 100.92114,
3065
+ ("zr", 102): 101.92298,
3066
+ ("zr", 103): 102.9266,
3067
+ ("zr", 104): 103.92878,
3068
+ ("zr", 105): 104.93305,
3069
+ ("zr", 106): 105.93591,
3070
+ ("zr", 107): 106.94086,
3071
+ ("zr", 108): 107.94428,
3072
+ }
3073
+
3074
+ # See 10.1039/b801115j
3075
+ # {el.symbol: el.covalent_radius for el in periodictable.elements
3076
+ # if el.covalent_radius}
3077
+ # COVALENT_RADII_ANG = {
3078
+ # 'x': 0.529,
3079
+ # 'n': 0.71, 'h': 0.4, 'he': 0.28, 'li': 1.28, 'be': 0.96, 'b': 0.84,
3080
+ # 'c': 0.76, 'o': 0.66, 'f': 0.57, 'ne': 0.58, 'na': 1.66, 'mg': 1.41,
3081
+ # 'al': 1.21, 'si': 1.11, 'p': 1.07, 's': 1.05, 'cl': 1.02, 'ar': 1.06,
3082
+ # 'k': 2.03, 'ca': 1.76, 'sc': 1.7, 'ti': 1.6, 'v': 1.53, 'cr': 1.39,
3083
+ # 'mn': 1.39, 'fe': 1.32, 'co': 1.26, 'ni': 1.24, 'cu': 1.32, 'zn': 1.22,
3084
+ # 'ga': 1.22, 'ge': 1.2, 'as': 1.19, 'se': 1.2, 'br': 1.2, 'kr': 1.16,
3085
+ # 'rb': 2.2, 'sr': 1.95, 'y': 1.9, 'zr': 1.75, 'nb': 1.64, 'mo': 1.54,
3086
+ # 'tc': 1.47, 'ru': 1.46, 'rh': 1.42, 'pd': 1.39, 'ag': 1.45, 'cd': 1.44,
3087
+ # 'in': 1.42, 'sn': 1.39, 'sb': 1.39, 'te': 1.38, 'i': 1.39, 'xe': 1.4,
3088
+ # 'cs': 2.44, 'ba': 2.15, 'la': 2.07, 'ce': 2.04, 'pr': 2.03, 'nd': 2.01,
3089
+ # 'pm': 1.99, 'sm': 1.98, 'eu': 1.98, 'gd': 1.96, 'tb': 1.94, 'dy': 1.92,
3090
+ # 'ho': 1.92, 'er': 1.89, 'tm': 1.9, 'yb': 1.87, 'lu': 1.87, 'hf': 1.75,
3091
+ # 'ta': 1.7, 'w': 1.62, 're': 1.51, 'os': 1.44, 'ir': 1.41, 'pt': 1.36,
3092
+ # 'au': 1.36, 'hg': 1.32, 'tl': 1.45, 'pb': 1.46, 'bi': 1.48, 'po': 1.4,
3093
+ # 'at': 1.5, 'rn': 1.5, 'fr': 2.6, 'ra': 2.21, 'ac': 2.15, 'th': 2.06,
3094
+ # 'pa': 2.0, 'u': 1.96, 'np': 1.9, 'pu': 1.87, 'am': 1.8, 'cm': 1.69
3095
+ # }
3096
+
3097
+ # In Bohr
3098
+ COVALENT_RADII = {
3099
+ "x": 0.0,
3100
+ # Hydrogen uses a hardcoded value of 0.4 Angstrom instead of 0.31 Angstrom
3101
+ # (0.5858 au).
3102
+ "n": 1.3417,
3103
+ "h": 0.7561,
3104
+ "he": 0.5291,
3105
+ "li": 2.4188,
3106
+ "be": 1.8141,
3107
+ "b": 1.5874,
3108
+ "c": 1.4362,
3109
+ "o": 1.2472,
3110
+ "f": 1.0771,
3111
+ "ne": 1.096,
3112
+ "na": 3.1369,
3113
+ "mg": 2.6645,
3114
+ "al": 2.2866,
3115
+ "si": 2.0976,
3116
+ "p": 2.022,
3117
+ "s": 1.9842,
3118
+ "cl": 1.9275,
3119
+ "ar": 2.0031,
3120
+ "k": 3.8361,
3121
+ "ca": 3.3259,
3122
+ "sc": 3.2125,
3123
+ "ti": 3.0236,
3124
+ "v": 2.8913,
3125
+ "cr": 2.6267,
3126
+ "mn": 2.6267,
3127
+ "fe": 2.4944,
3128
+ "co": 2.3811,
3129
+ "ni": 2.3433,
3130
+ "cu": 2.4944,
3131
+ "zn": 2.3055,
3132
+ "ga": 2.3055,
3133
+ "ge": 2.2677,
3134
+ "as": 2.2488,
3135
+ "se": 2.2677,
3136
+ "br": 2.2677,
3137
+ "kr": 2.1921,
3138
+ "rb": 4.1574,
3139
+ "sr": 3.685,
3140
+ "y": 3.5905,
3141
+ "zr": 3.307,
3142
+ "nb": 3.0992,
3143
+ "mo": 2.9102,
3144
+ "tc": 2.7779,
3145
+ "ru": 2.759,
3146
+ "rh": 2.6834,
3147
+ # 'nb': 3.0992, 'mo': 2.9102, 'tc': 2.7779, 'ru': 2.700, 'rh': 2.6834,
3148
+ "pd": 2.6267,
3149
+ "ag": 2.7401,
3150
+ "cd": 2.7212,
3151
+ "in": 2.6834,
3152
+ "sn": 2.6267,
3153
+ "sb": 2.6267,
3154
+ "te": 2.6078,
3155
+ "i": 2.6267,
3156
+ "xe": 2.6456,
3157
+ "cs": 4.6109,
3158
+ "ba": 4.0629,
3159
+ "la": 3.9117,
3160
+ "ce": 3.855,
3161
+ "pr": 3.8361,
3162
+ "nd": 3.7983,
3163
+ "pm": 3.7606,
3164
+ "sm": 3.7417,
3165
+ "eu": 3.7417,
3166
+ "gd": 3.7039,
3167
+ "tb": 3.6661,
3168
+ "dy": 3.6283,
3169
+ "ho": 3.6283,
3170
+ "er": 3.5716,
3171
+ "tm": 3.5905,
3172
+ "yb": 3.5338,
3173
+ "lu": 3.5338,
3174
+ "hf": 3.307,
3175
+ "ta": 3.2125,
3176
+ "w": 3.0614,
3177
+ "re": 2.8535,
3178
+ "os": 2.7212,
3179
+ "ir": 2.6645,
3180
+ "pt": 2.57,
3181
+ "au": 2.57,
3182
+ "hg": 2.4944,
3183
+ "tl": 2.7401,
3184
+ "pb": 2.759,
3185
+ "bi": 2.7968,
3186
+ "po": 2.6456,
3187
+ "at": 2.8346,
3188
+ "rn": 2.8346,
3189
+ "fr": 4.9133,
3190
+ "ra": 4.1763,
3191
+ "ac": 4.0629,
3192
+ "th": 3.8928,
3193
+ "pa": 3.7795,
3194
+ "u": 3.7039,
3195
+ "np": 3.5905,
3196
+ "pu": 3.5338,
3197
+ "am": 3.4015,
3198
+ "cm": 3.1936,
3199
+ }
3200
+
3201
+ # Taken from mendeleev 0.41
3202
+ # CRC Handbook of Chem. and Phys 95th ed.
3203
+ # for e in element(["H", "N", "O", "F", "P", "S", "Cl"]):
3204
+ # print(e.symbol, e.vdw_radius)
3205
+ # pm -> Bohr
3206
+ # {key: f"{value/100*ANG2BOHR:.4f}" for key, value in VDW_RADII.items()}
3207
+ # VDW_RADII = { # In pm
3208
+ # "h": 110.0000,
3209
+ # "n": 155.0,
3210
+ # "o": 152.0,
3211
+ # "f": 147.0,
3212
+ # "p": 180.0,
3213
+ # "s": 180.0,
3214
+ # "cl": 175.0,
3215
+ # }
3216
+ # In Bohr, for hydrogen bonds
3217
+ # mendeleev 0.9.0
3218
+ VDW_RADII = {
3219
+ "n": 2.9291,
3220
+ "h": 2.0787,
3221
+ "he": 2.6456,
3222
+ "li": 3.4393,
3223
+ "be": 2.8913,
3224
+ "b": 3.6283,
3225
+ "c": 3.2125,
3226
+ "o": 2.8724,
3227
+ "f": 2.7779,
3228
+ "ne": 2.9102,
3229
+ "na": 4.2897,
3230
+ "mg": 3.2692,
3231
+ "al": 3.4771,
3232
+ "si": 3.9684,
3233
+ "p": 3.4015,
3234
+ "s": 3.4015,
3235
+ "cl": 3.3070,
3236
+ "ar": 3.5527,
3237
+ "k": 5.1967,
3238
+ "ca": 4.3653,
3239
+ "sc": 4.0629,
3240
+ "ti": 3.9873,
3241
+ "v": 3.9117,
3242
+ "cr": 3.8928,
3243
+ "mn": 3.8739,
3244
+ "fe": 3.8550,
3245
+ "co": 3.7795,
3246
+ "ni": 3.7228,
3247
+ "cu": 3.7039,
3248
+ "zn": 3.7983,
3249
+ "ga": 3.5338,
3250
+ "ge": 3.9873,
3251
+ "as": 3.4960,
3252
+ "se": 3.5905,
3253
+ "br": 3.4960,
3254
+ "kr": 3.8172,
3255
+ "rb": 5.7259,
3256
+ "sr": 4.7054,
3257
+ "y": 4.3842,
3258
+ "zr": 4.2141,
3259
+ "nb": 4.1196,
3260
+ "mo": 4.1007,
3261
+ "tc": 4.0818,
3262
+ "ru": 4.0251,
3263
+ "rh": 3.9684,
3264
+ "pd": 3.9684,
3265
+ "ag": 3.9873,
3266
+ "cd": 4.1196,
3267
+ "in": 3.6472,
3268
+ "sn": 4.1007,
3269
+ "sb": 3.8928,
3270
+ "te": 3.8928,
3271
+ "i": 3.7417,
3272
+ "xe": 4.0818,
3273
+ "cs": 6.4818,
3274
+ "ba": 5.0645,
3275
+ "la": 4.5920,
3276
+ "ce": 4.5731,
3277
+ "pr": 4.5353,
3278
+ "nd": 4.5164,
3279
+ "pm": 4.4975,
3280
+ "sm": 4.4598,
3281
+ "eu": 4.4409,
3282
+ "gd": 4.4220,
3283
+ "tb": 4.4031,
3284
+ "dy": 4.3653,
3285
+ "ho": 4.3464,
3286
+ "er": 4.3275,
3287
+ "tm": 4.2897,
3288
+ "yb": 4.2708,
3289
+ "lu": 4.2330,
3290
+ "hf": 4.2141,
3291
+ "ta": 4.1952,
3292
+ "w": 4.1196,
3293
+ "re": 4.0818,
3294
+ "os": 4.0818,
3295
+ "ir": 4.0251,
3296
+ "pt": 4.0251,
3297
+ "au": 4.0440,
3298
+ "hg": 4.2141,
3299
+ "tl": 3.7039,
3300
+ "pb": 3.8172,
3301
+ "bi": 3.9117,
3302
+ "po": 3.7228,
3303
+ "at": 3.8172,
3304
+ "rn": 4.1574,
3305
+ "fr": 6.5762,
3306
+ "ra": 5.3479,
3307
+ "ac": 4.6676,
3308
+ "th": 4.6298,
3309
+ "pa": 4.5920,
3310
+ "u": 4.5542,
3311
+ "np": 4.5164,
3312
+ "pu": 4.5920,
3313
+ "am": 4.6109,
3314
+ "cm": 4.6298,
3315
+ "bk": 4.6109,
3316
+ "cf": 4.6298,
3317
+ "es": 4.6298,
3318
+ "fm": 4.6298,
3319
+ "md": 4.6487,
3320
+ "no": 4.6487,
3321
+ "lr": 4.6487,
3322
+ }
3323
+
3324
+ _cr_h = COVALENT_RADII["h"]
3325
+ HBOND_ATOMS = ("n", "o", "f", "p", "s", "cl")
3326
+ HBOND_CR_SUMS = {x: _cr_h + COVALENT_RADII[x] for x in HBOND_ATOMS}
3327
+ _vdw_h = VDW_RADII["h"]
3328
+ HBOND_VDW_SUMS = {x: _vdw_h + VDW_RADII[x] for x in HBOND_ATOMS}
3329
+ HBOND_FACTORS = {x: 0.9 * HBOND_VDW_SUMS[x] / HBOND_CR_SUMS[x] for x in HBOND_ATOMS}
3330
+
3331
+ ATOMIC_NUMBERS = {
3332
+ "n": 7,
3333
+ "h": 1,
3334
+ "he": 2,
3335
+ "li": 3,
3336
+ "be": 4,
3337
+ "b": 5,
3338
+ "c": 6,
3339
+ "o": 8,
3340
+ "f": 9,
3341
+ "ne": 10,
3342
+ "na": 11,
3343
+ "mg": 12,
3344
+ "al": 13,
3345
+ "si": 14,
3346
+ "p": 15,
3347
+ "s": 16,
3348
+ "cl": 17,
3349
+ "ar": 18,
3350
+ "k": 19,
3351
+ "ca": 20,
3352
+ "sc": 21,
3353
+ "ti": 22,
3354
+ "v": 23,
3355
+ "cr": 24,
3356
+ "mn": 25,
3357
+ "fe": 26,
3358
+ "co": 27,
3359
+ "ni": 28,
3360
+ "cu": 29,
3361
+ "zn": 30,
3362
+ "ga": 31,
3363
+ "ge": 32,
3364
+ "as": 33,
3365
+ "se": 34,
3366
+ "br": 35,
3367
+ "kr": 36,
3368
+ "rb": 37,
3369
+ "sr": 38,
3370
+ "y": 39,
3371
+ "zr": 40,
3372
+ "nb": 41,
3373
+ "mo": 42,
3374
+ "tc": 43,
3375
+ "ru": 44,
3376
+ "rh": 45,
3377
+ "pd": 46,
3378
+ "ag": 47,
3379
+ "cd": 48,
3380
+ "in": 49,
3381
+ "sn": 50,
3382
+ "sb": 51,
3383
+ "te": 52,
3384
+ "i": 53,
3385
+ "xe": 54,
3386
+ "cs": 55,
3387
+ "ba": 56,
3388
+ "la": 57,
3389
+ "ce": 58,
3390
+ "pr": 59,
3391
+ "nd": 60,
3392
+ "pm": 61,
3393
+ "sm": 62,
3394
+ "eu": 63,
3395
+ "gd": 64,
3396
+ "tb": 65,
3397
+ "dy": 66,
3398
+ "ho": 67,
3399
+ "er": 68,
3400
+ "tm": 69,
3401
+ "yb": 70,
3402
+ "lu": 71,
3403
+ "hf": 72,
3404
+ "ta": 73,
3405
+ "w": 74,
3406
+ "re": 75,
3407
+ "os": 76,
3408
+ "ir": 77,
3409
+ "pt": 78,
3410
+ "au": 79,
3411
+ "hg": 80,
3412
+ "tl": 81,
3413
+ "pb": 82,
3414
+ "bi": 83,
3415
+ "po": 84,
3416
+ "at": 85,
3417
+ "rn": 86,
3418
+ "fr": 87,
3419
+ "ra": 88,
3420
+ "ac": 89,
3421
+ "th": 90,
3422
+ "pa": 91,
3423
+ "u": 92,
3424
+ "np": 93,
3425
+ "pu": 94,
3426
+ "am": 95,
3427
+ "cm": 96,
3428
+ "bk": 97,
3429
+ "cf": 98,
3430
+ "es": 99,
3431
+ "fm": 100,
3432
+ "md": 101,
3433
+ "no": 102,
3434
+ "lr": 103,
3435
+ "rf": 104,
3436
+ "db": 105,
3437
+ "sg": 106,
3438
+ "bh": 107,
3439
+ "hs": 108,
3440
+ "mt": 109,
3441
+ "ds": 110,
3442
+ "rg": 111,
3443
+ "cn": 112,
3444
+ "nh": 113,
3445
+ "fl": 114,
3446
+ "mc": 115,
3447
+ "lv": 116,
3448
+ "ts": 117,
3449
+ "og": 118,
3450
+ }
3451
+
3452
+ VALID_ATOMS = set(ATOMIC_NUMBERS.keys())
3453
+ INV_ATOMIC_NUMBERS = {num: elem for elem, num in ATOMIC_NUMBERS.items()}
3454
+
3455
+
3456
+ def nuc_charges_for_atoms(atoms):
3457
+ return np.array([ATOMIC_NUMBERS[atom.lower()] for atom in atoms])
3458
+
3459
+
3460
+ def get_tm_indices(atoms):
3461
+ trans_metal_nums = list(it.chain(
3462
+ # 3d 4d 5d 6d
3463
+ *(range(21, 31), range(39, 49), range(57, 81), range(89, 113))
3464
+ ))
3465
+
3466
+ def is_trans_metal(atomic_num):
3467
+ return atomic_num in trans_metal_nums
3468
+
3469
+ atom_nums = [ATOMIC_NUMBERS[atom.lower()] for atom in atoms]
3470
+ tm_indices = [
3471
+ i for i, atom_num in enumerate(atom_nums) if is_trans_metal(atom_num)
3472
+ ]
3473
+ return tm_indices