gfn2-rs-python 0.4.5__tar.gz

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Files changed (76) hide show
  1. gfn2_rs_python-0.4.5/Cargo.lock +826 -0
  2. gfn2_rs_python-0.4.5/Cargo.toml +66 -0
  3. gfn2_rs_python-0.4.5/LICENSE +674 -0
  4. gfn2_rs_python-0.4.5/PKG-INFO +193 -0
  5. gfn2_rs_python-0.4.5/README.md +173 -0
  6. gfn2_rs_python-0.4.5/THIRD_PARTY_NOTICES.md +15 -0
  7. gfn2_rs_python-0.4.5/docs/python-api.md +249 -0
  8. gfn2_rs_python-0.4.5/docs/rust-api.md +210 -0
  9. gfn2_rs_python-0.4.5/examples/ase_singlepoint.py +11 -0
  10. gfn2_rs_python-0.4.5/examples/ferrocene.xyz +23 -0
  11. gfn2_rs_python-0.4.5/examples/ferrocene_pbc_20a.xyz +23 -0
  12. gfn2_rs_python-0.4.5/examples/ferrocene_pbc_24a.xyz +23 -0
  13. gfn2_rs_python-0.4.5/examples/h2.charges +2 -0
  14. gfn2_rs_python-0.4.5/examples/h2.multipoles +3 -0
  15. gfn2_rs_python-0.4.5/examples/h2.xyz +4 -0
  16. gfn2_rs_python-0.4.5/examples/h2_pbc_12a.xyz +4 -0
  17. gfn2_rs_python-0.4.5/examples/h2_slab.xyz +4 -0
  18. gfn2_rs_python-0.4.5/examples/spin_params_template.txt +15 -0
  19. gfn2_rs_python-0.4.5/examples/water_dimer_distorted.xyz +8 -0
  20. gfn2_rs_python-0.4.5/examples/water_dimer_pbc_16a.xyz +8 -0
  21. gfn2_rs_python-0.4.5/pyproject.toml +33 -0
  22. gfn2_rs_python-0.4.5/python/gfn2_rs/__init__.py +70 -0
  23. gfn2_rs_python-0.4.5/python/gfn2_rs/ase.py +339 -0
  24. gfn2_rs_python-0.4.5/src/aes.rs +2307 -0
  25. gfn2_rs_python-0.4.5/src/basis.rs +460 -0
  26. gfn2_rs_python-0.4.5/src/bin/gfn2_check_elements.rs +70 -0
  27. gfn2_rs_python-0.4.5/src/bin/gfn2_rs.rs +2326 -0
  28. gfn2_rs_python-0.4.5/src/bin/gradient_check.rs +572 -0
  29. gfn2_rs_python-0.4.5/src/bin/hessian_check.rs +665 -0
  30. gfn2_rs_python-0.4.5/src/bin/param_deriv.rs +750 -0
  31. gfn2_rs_python-0.4.5/src/bin/stress_check.rs +609 -0
  32. gfn2_rs_python-0.4.5/src/bin/water_cluster_opt.rs +1147 -0
  33. gfn2_rs_python-0.4.5/src/coordination.rs +444 -0
  34. gfn2_rs_python-0.4.5/src/cphf.rs +8701 -0
  35. gfn2_rs_python-0.4.5/src/cutoff.rs +215 -0
  36. gfn2_rs_python-0.4.5/src/d4_reference.rs +32620 -0
  37. gfn2_rs_python-0.4.5/src/data_tables.rs +250 -0
  38. gfn2_rs_python-0.4.5/src/dispersion.rs +2156 -0
  39. gfn2_rs_python-0.4.5/src/eeqbc.rs +746 -0
  40. gfn2_rs_python-0.4.5/src/eeqbc_mctc_data.rs +5395 -0
  41. gfn2_rs_python-0.4.5/src/eeqbc_params.rs +887 -0
  42. gfn2_rs_python-0.4.5/src/electronic.rs +9985 -0
  43. gfn2_rs_python-0.4.5/src/element_coverage.rs +204 -0
  44. gfn2_rs_python-0.4.5/src/error.rs +42 -0
  45. gfn2_rs_python-0.4.5/src/gradients.rs +356 -0
  46. gfn2_rs_python-0.4.5/src/hessian.rs +14048 -0
  47. gfn2_rs_python-0.4.5/src/hessian_pulay.rs +1361 -0
  48. gfn2_rs_python-0.4.5/src/integrals.rs +485 -0
  49. gfn2_rs_python-0.4.5/src/integrals_second_derivatives.rs +378 -0
  50. gfn2_rs_python-0.4.5/src/ko_ewald.rs +1732 -0
  51. gfn2_rs_python-0.4.5/src/kpoints.rs +691 -0
  52. gfn2_rs_python-0.4.5/src/lattice.rs +389 -0
  53. gfn2_rs_python-0.4.5/src/lib.rs +179 -0
  54. gfn2_rs_python-0.4.5/src/linalg.rs +323 -0
  55. gfn2_rs_python-0.4.5/src/lr_exchange.rs +650 -0
  56. gfn2_rs_python-0.4.5/src/math.rs +148 -0
  57. gfn2_rs_python-0.4.5/src/model.rs +408 -0
  58. gfn2_rs_python-0.4.5/src/multipole.rs +671 -0
  59. gfn2_rs_python-0.4.5/src/native_gradient.rs +2799 -0
  60. gfn2_rs_python-0.4.5/src/neighbor.rs +123 -0
  61. gfn2_rs_python-0.4.5/src/occupations.rs +628 -0
  62. gfn2_rs_python-0.4.5/src/one_center_d.rs +1448 -0
  63. gfn2_rs_python-0.4.5/src/optimizer.rs +572 -0
  64. gfn2_rs_python-0.4.5/src/pairlist.rs +701 -0
  65. gfn2_rs_python-0.4.5/src/params.rs +928 -0
  66. gfn2_rs_python-0.4.5/src/pme.rs +439 -0
  67. gfn2_rs_python-0.4.5/src/profile.rs +154 -0
  68. gfn2_rs_python-0.4.5/src/python.rs +1845 -0
  69. gfn2_rs_python-0.4.5/src/range_separation.rs +880 -0
  70. gfn2_rs_python-0.4.5/src/spin.rs +380 -0
  71. gfn2_rs_python-0.4.5/src/spin_projection.rs +135 -0
  72. gfn2_rs_python-0.4.5/src/sto.rs +908 -0
  73. gfn2_rs_python-0.4.5/src/system.rs +225 -0
  74. gfn2_rs_python-0.4.5/src/tda.rs +5224 -0
  75. gfn2_rs_python-0.4.5/tests/test_cli_scope_runtime.py +261 -0
  76. gfn2_rs_python-0.4.5/tests/test_python_api.py +159 -0
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