gfn1-rs-python 0.5.0__tar.gz → 0.5.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (180) hide show
  1. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/Cargo.lock +1 -1
  2. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/Cargo.toml +1 -1
  3. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/PKG-INFO +1 -1
  4. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/pyproject.toml +1 -1
  5. gfn1_rs_python-0.5.0/src/hessian.rs +0 -3255
  6. gfn1_rs_python-0.5.0/src/third_derivative.rs +0 -8662
  7. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/LICENSE +0 -0
  8. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/README.md +0 -0
  9. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/THIRD_PARTY_NOTICES.md +0 -0
  10. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/CONTRIBUTING.md +0 -0
  11. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/README.md +0 -0
  12. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/derivatives.md +0 -0
  13. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/finite-temperature.md +0 -0
  14. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/limitations.md +0 -0
  15. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/parameters.md +0 -0
  16. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/pbc.md +0 -0
  17. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/python-api.md +0 -0
  18. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/rust-api.md +0 -0
  19. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/scope.md +0 -0
  20. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/sigma_hole_preset.md +0 -0
  21. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/docs/td.md +0 -0
  22. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/ammonia.xyz +0 -0
  23. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/bromoethanol.xyz +0 -0
  24. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/diamond.xyz +0 -0
  25. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/diamond222.xyz +0 -0
  26. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/dppf_pdcl2.xyz +0 -0
  27. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/h2.engrad +0 -0
  28. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/h2.xyz +0 -0
  29. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/lao_kinetic_grid_check.rs +0 -0
  30. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/mag_cpscc_check.rs +0 -0
  31. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/magnetizability_validation.rs +0 -0
  32. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/methane.xyz +0 -0
  33. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/ni_co4.xyz +0 -0
  34. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/profile_fc4.rs +0 -0
  35. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/profile_magnetic.rs +0 -0
  36. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/profile_pbc.rs +0 -0
  37. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/profile_phase7.rs +0 -0
  38. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/third_deriv_diag.rs +0 -0
  39. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/water.xyz +0 -0
  40. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/water100.xyz +0 -0
  41. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/water48.xyz +0 -0
  42. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/examples/water_opt.xyz +0 -0
  43. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/python/gfn1_rs/__init__.py +0 -0
  44. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/python/gfn1_rs/ase.py +0 -0
  45. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/python/gfn1_rs/native.py +0 -0
  46. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/python/gfn1_rs/torch_interop.py +0 -0
  47. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/scripts/compare_optimizations.py +0 -0
  48. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/scripts/gen_secondary_basis.py +0 -0
  49. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/scripts/optimize.py +0 -0
  50. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/scripts/run_mgo_kpoint_md.py +0 -0
  51. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/basis.rs +0 -0
  52. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/bin/gfn1_rs.rs +0 -0
  53. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/constants.rs +0 -0
  54. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/coordination.rs +0 -0
  55. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/coulomb.rs +0 -0
  56. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/cphf.rs +0 -0
  57. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/d4_reference.rs +0 -0
  58. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/data_tables.rs +0 -0
  59. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/dispersion.rs +0 -0
  60. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/electronic.rs +0 -0
  61. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/error.rs +0 -0
  62. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/exchange.rs +0 -0
  63. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/field.rs +0 -0
  64. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/fourth_derivative/assemble.rs +0 -0
  65. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/fourth_derivative/directional.rs +0 -0
  66. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/fourth_derivative/mod.rs +0 -0
  67. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/fourth_derivative/response_stage.rs +0 -0
  68. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/gradient.rs +0 -0
  69. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/halogen.rs +0 -0
  70. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/hamiltonian.rs +0 -0
  71. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/hessian/mod.rs +0 -0
  72. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/hessian/tests.rs +0 -0
  73. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/integrals.rs +0 -0
  74. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/integrals_fourth_derivatives.rs +0 -0
  75. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/integrals_second_derivatives.rs +0 -0
  76. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/integrals_third_derivatives.rs +0 -0
  77. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/jets.rs +0 -0
  78. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/lattice.rs +0 -0
  79. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/lib.rs +0 -0
  80. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/linalg.rs +0 -0
  81. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/magnetic.rs +0 -0
  82. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/math.rs +0 -0
  83. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/model.rs +0 -0
  84. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/multipole.rs +0 -0
  85. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/nmr.rs +0 -0
  86. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/optimizer.rs +0 -0
  87. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pairlist.rs +0 -0
  88. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/param_deriv.rs +0 -0
  89. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/params.rs +0 -0
  90. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/bloch.rs +0 -0
  91. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/complex.rs +0 -0
  92. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/ewald.rs +0 -0
  93. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/ewald_multipole.rs +0 -0
  94. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/gamma_response.rs +0 -0
  95. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/gamma_third.rs +0 -0
  96. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/gradient.rs +0 -0
  97. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/gruneisen.rs +0 -0
  98. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/hessian.rs +0 -0
  99. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/kpoint_third.rs +0 -0
  100. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/kpoints.rs +0 -0
  101. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/mod.rs +0 -0
  102. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/polarization.rs +0 -0
  103. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/scf.rs +0 -0
  104. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/stress.rs +0 -0
  105. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/pbc/third_derivative.rs +0 -0
  106. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/plus_u.rs +0 -0
  107. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/plus_u_dudr.rs +0 -0
  108. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/profile.rs +0 -0
  109. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/properties.rs +0 -0
  110. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/python.rs +0 -0
  111. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/repulsion.rs +0 -0
  112. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/response/charge_space.rs +0 -0
  113. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/response/cpxtb.rs +0 -0
  114. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/response/mod.rs +0 -0
  115. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/secondary_bases/gfn1-xtb-cc-pv5z.txt +0 -0
  116. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/secondary_bases/gfn1-xtb-cc-pvdz.txt +0 -0
  117. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/secondary_bases/gfn1-xtb-cc-pvqz.txt +0 -0
  118. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/secondary_bases/gfn1-xtb-cc-pvtz.txt +0 -0
  119. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/secondary_bases.rs +0 -0
  120. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/secondary_basis.rs +0 -0
  121. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/spin.rs +0 -0
  122. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/sto.rs +0 -0
  123. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/system.rs +0 -0
  124. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/td.rs +0 -0
  125. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/terms.rs +0 -0
  126. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/third_derivative/finite_t.rs +0 -0
  127. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/third_derivative/mod.rs +0 -0
  128. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/third_derivative/tests.rs +0 -0
  129. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/trah.rs +0 -0
  130. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/src/vibrational.rs +0 -0
  131. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/d4.rs +0 -0
  132. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/field.rs +0 -0
  133. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/fourth_derivative.rs +0 -0
  134. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/fourth_derivative_nocap.rs +0 -0
  135. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/gradient_fd_probe.rs +0 -0
  136. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/gruneisen_second_order_delta.rs +0 -0
  137. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/hessian.rs +0 -0
  138. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/kpoint_hessian_repro.rs +0 -0
  139. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/magnetic.rs +0 -0
  140. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/magnetizability_frame_invariance.rs +0 -0
  141. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/nonpbc_smoke.rs +0 -0
  142. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/optimizer.rs +0 -0
  143. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/param_deriv.rs +0 -0
  144. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/pbc_finite_t.rs +0 -0
  145. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/pbc_gamma_third_analytic.rs +0 -0
  146. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/pbc_integration.rs +0 -0
  147. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/pbc_kpoint_third_analytic.rs +0 -0
  148. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/pbc_polarization.rs +0 -0
  149. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/pbc_third_derivative.rs +0 -0
  150. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/physical_consistency.rs +0 -0
  151. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/properties.rs +0 -0
  152. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/python/test_ase_units.py +0 -0
  153. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/python/test_v050_derivatives.py +0 -0
  154. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/scf_accelerators.rs +0 -0
  155. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/smearing.rs +0 -0
  156. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/tblite_parity.rs +0 -0
  157. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/td.rs +0 -0
  158. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/tests/third_derivative.rs +0 -0
  159. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/CITATION.bib +0 -0
  160. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/COPYING +0 -0
  161. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/COPYING.LESSER +0 -0
  162. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/PROVENANCE.md +0 -0
  163. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/assets/parameters.toml +0 -0
  164. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/src/dftd4/data/hardness.f90 +0 -0
  165. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/src/dftd4/data/r4r2.f90 +0 -0
  166. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/src/dftd4/data/wfpair.f90 +0 -0
  167. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/src/dftd4/data/zeff.f90 +0 -0
  168. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/src/dftd4/reference.f90 +0 -0
  169. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/dftd4/src/dftd4/reference.inc +0 -0
  170. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/simple-dftd3/COPYING +0 -0
  171. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/simple-dftd3/COPYING.LESSER +0 -0
  172. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/simple-dftd3/src/dftd3/data/r4r2.f90 +0 -0
  173. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/simple-dftd3/src/dftd3/reference.f90 +0 -0
  174. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/tblite/PROVENANCE.md +0 -0
  175. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/tblite/spin.f90 +0 -0
  176. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/xtb/COPYING +0 -0
  177. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/xtb/COPYING.LESSER +0 -0
  178. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/xtb/PROVENANCE.md +0 -0
  179. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/xtb/param_gfn1-si-xtb.txt +0 -0
  180. {gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/third_party/xtb/param_gfn1-xtb.txt +0 -0
{gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/Cargo.lock RENAMED
@@ -420,7 +420,7 @@ dependencies = [
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  [[package]]
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  name = "gfn1-rs"
423
- version = "0.5.0"
423
+ version = "0.5.1"
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  dependencies = [
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  "faer",
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  "libm",
{gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/Cargo.toml RENAMED
@@ -1,6 +1,6 @@
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  [package]
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  name = "gfn1-rs"
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- version = "0.5.0"
3
+ version = "0.5.1"
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  edition = "2021"
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  # Verified by building on the pinned toolchains, not guessed: 1.84 fails because
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  # `generativity` (pulled in via faer -> dyn-stack) needs the `edition2024`
{gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: gfn1-rs-python
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- Version: 0.5.0
3
+ Version: 0.5.1
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  Classifier: Development Status :: 4 - Beta
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  Classifier: Intended Audience :: Science/Research
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
{gfn1_rs_python-0.5.0 → gfn1_rs_python-0.5.1}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "maturin"
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  [project]
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  name = "gfn1-rs-python"
7
- version = "0.5.0"
7
+ version = "0.5.1"
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  description = "Python and ASE interface for the native Rust GFN1-RS implementation"
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  requires-python = ">=3.9,<3.15"
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  license = "GPL-3.0-or-later"