MSMJax 2025.10.1__tar.gz

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  1. msmjax-2025.10.1/.gitignore +414 -0
  2. msmjax-2025.10.1/AUTHORS +5 -0
  3. msmjax-2025.10.1/LICENSE +201 -0
  4. msmjax-2025.10.1/MANIFEST.in +1 -0
  5. msmjax-2025.10.1/NOTICE +10 -0
  6. msmjax-2025.10.1/PKG-INFO +113 -0
  7. msmjax-2025.10.1/README.md +70 -0
  8. msmjax-2025.10.1/data/benchmark/README.md +5 -0
  9. msmjax-2025.10.1/data/benchmark/generate_structures.ipynb +7751 -0
  10. msmjax-2025.10.1/data/benchmark/structures/structures_100.npz +0 -0
  11. msmjax-2025.10.1/data/benchmark/structures/structures_1000.npz +0 -0
  12. msmjax-2025.10.1/data/benchmark/structures/structures_10000.npz +0 -0
  13. msmjax-2025.10.1/data/benchmark/structures/structures_11000.npz +0 -0
  14. msmjax-2025.10.1/data/benchmark/structures/structures_12000.npz +0 -0
  15. msmjax-2025.10.1/data/benchmark/structures/structures_13000.npz +0 -0
  16. msmjax-2025.10.1/data/benchmark/structures/structures_14000.npz +0 -0
  17. msmjax-2025.10.1/data/benchmark/structures/structures_1500.npz +0 -0
  18. msmjax-2025.10.1/data/benchmark/structures/structures_15000.npz +0 -0
  19. msmjax-2025.10.1/data/benchmark/structures/structures_200.npz +0 -0
  20. msmjax-2025.10.1/data/benchmark/structures/structures_2000.npz +0 -0
  21. msmjax-2025.10.1/data/benchmark/structures/structures_2500.npz +0 -0
  22. msmjax-2025.10.1/data/benchmark/structures/structures_300.npz +0 -0
  23. msmjax-2025.10.1/data/benchmark/structures/structures_3000.npz +0 -0
  24. msmjax-2025.10.1/data/benchmark/structures/structures_3500.npz +0 -0
  25. msmjax-2025.10.1/data/benchmark/structures/structures_400.npz +0 -0
  26. msmjax-2025.10.1/data/benchmark/structures/structures_4000.npz +0 -0
  27. msmjax-2025.10.1/data/benchmark/structures/structures_4500.npz +0 -0
  28. msmjax-2025.10.1/data/benchmark/structures/structures_50.npz +0 -0
  29. msmjax-2025.10.1/data/benchmark/structures/structures_500.npz +0 -0
  30. msmjax-2025.10.1/data/benchmark/structures/structures_5000.npz +0 -0
  31. msmjax-2025.10.1/data/benchmark/structures/structures_6000.npz +0 -0
  32. msmjax-2025.10.1/data/benchmark/structures/structures_7000.npz +0 -0
  33. msmjax-2025.10.1/data/benchmark/structures/structures_8000.npz +0 -0
  34. msmjax-2025.10.1/data/benchmark/structures/structures_9000.npz +0 -0
  35. msmjax-2025.10.1/docs/Makefile +20 -0
  36. msmjax-2025.10.1/docs/make.bat +35 -0
  37. msmjax-2025.10.1/docs/source/api_reference.rst +11 -0
  38. msmjax-2025.10.1/docs/source/conf.py +66 -0
  39. msmjax-2025.10.1/docs/source/index.rst +22 -0
  40. msmjax-2025.10.1/docs/source/installation.rst +42 -0
  41. msmjax-2025.10.1/docs/source/msmjax.bspline.basis.rst +5 -0
  42. msmjax-2025.10.1/docs/source/msmjax.bspline.coefficients.rst +5 -0
  43. msmjax-2025.10.1/docs/source/msmjax.bspline.gridops.rst +5 -0
  44. msmjax-2025.10.1/docs/source/msmjax.bspline.rst +8 -0
  45. msmjax-2025.10.1/docs/source/msmjax.calculators.rst +5 -0
  46. msmjax-2025.10.1/docs/source/msmjax.core.longrange.rst +5 -0
  47. msmjax-2025.10.1/docs/source/msmjax.core.rst +7 -0
  48. msmjax-2025.10.1/docs/source/msmjax.core.shortrange.rst +5 -0
  49. msmjax-2025.10.1/docs/source/msmjax.kernels.rst +5 -0
  50. msmjax-2025.10.1/docs/source/msmjax.utils.benchmarking.rst +5 -0
  51. msmjax-2025.10.1/docs/source/msmjax.utils.general.rst +5 -0
  52. msmjax-2025.10.1/docs/source/msmjax.utils.rst +7 -0
  53. msmjax-2025.10.1/docs/source/setup_and_run.rst +37 -0
  54. msmjax-2025.10.1/docs/source/user_guide.rst +8 -0
  55. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/README.md +11 -0
  56. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/benchmark_cost_vs_accuracy.py +305 -0
  57. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_charge_gradient.pdf +0 -0
  58. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_charge_gradient.png +0 -0
  59. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_energy.pdf +0 -0
  60. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_energy.png +0 -0
  61. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_forces.pdf +0 -0
  62. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_forces.png +0 -0
  63. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_stress_all.pdf +0 -0
  64. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_stress_all.png +0 -0
  65. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_stress_diag.pdf +0 -0
  66. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_nonperiodic_stress_diag.png +0 -0
  67. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_charge_gradient.pdf +0 -0
  68. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_charge_gradient.png +0 -0
  69. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_energy.pdf +0 -0
  70. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_energy.png +0 -0
  71. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_forces.pdf +0 -0
  72. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_forces.png +0 -0
  73. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_stress_all.pdf +0 -0
  74. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_stress_all.png +0 -0
  75. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_stress_diag.pdf +0 -0
  76. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/cost_vs_accuracy_periodic_stress_diag.png +0 -0
  77. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_charge_gradient.pdf +0 -0
  78. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_charge_gradient.png +0 -0
  79. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_energy.pdf +0 -0
  80. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_energy.png +0 -0
  81. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_forces.pdf +0 -0
  82. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_forces.png +0 -0
  83. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_stress_all.pdf +0 -0
  84. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_stress_all.png +0 -0
  85. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_stress_diag.pdf +0 -0
  86. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/cost_vs_accuracy_stress_diag.png +0 -0
  87. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic/results.csv +121 -0
  88. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_charge_gradient.pdf +0 -0
  89. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_charge_gradient.png +0 -0
  90. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_energy.pdf +0 -0
  91. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_energy.png +0 -0
  92. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_forces.pdf +0 -0
  93. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_forces.png +0 -0
  94. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_stress_all.pdf +0 -0
  95. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_stress_all.png +0 -0
  96. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_stress_diag.pdf +0 -0
  97. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/cost_vs_accuracy_stress_diag.png +0 -0
  98. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/nonperiodic_doubleprec/results.csv +121 -0
  99. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_charge_gradient.pdf +0 -0
  100. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_charge_gradient.png +0 -0
  101. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_energy.pdf +0 -0
  102. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_energy.png +0 -0
  103. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_forces.pdf +0 -0
  104. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_forces.png +0 -0
  105. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_stress_all.pdf +0 -0
  106. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_stress_all.png +0 -0
  107. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_stress_diag.pdf +0 -0
  108. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/cost_vs_accuracy_stress_diag.png +0 -0
  109. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic/results.csv +151 -0
  110. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_charge_gradient.pdf +0 -0
  111. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_charge_gradient.png +0 -0
  112. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_energy.pdf +0 -0
  113. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_energy.png +0 -0
  114. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_forces.pdf +0 -0
  115. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_forces.png +0 -0
  116. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_stress_all.pdf +0 -0
  117. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_stress_all.png +0 -0
  118. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_stress_diag.pdf +0 -0
  119. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/cost_vs_accuracy_stress_diag.png +0 -0
  120. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/example_results/periodic_doubleprec/results.csv +151 -0
  121. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/plot_combined.ipynb +317 -0
  122. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/reference_data/nonperiodic/reference_results.npz +0 -0
  123. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/reference_data/nonperiodic/structures.npz +0 -0
  124. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/reference_data/periodic/reference_results.npz +0 -0
  125. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/reference_data/periodic/structures.npz +0 -0
  126. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/reference_data/prepare_reference_data.ipynb +213 -0
  127. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/runscript_nonperiodic.sh +6 -0
  128. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/runscript_nonperiodic_doubleprec.sh +7 -0
  129. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/runscript_periodic.sh +6 -0
  130. msmjax-2025.10.1/examples/benchmarks/cost_vs_accuracy/runscript_periodic_doubleprec.sh +7 -0
  131. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/README.md +6 -0
  132. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/benchmark_custom_longrange_derivative.py +225 -0
  133. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_10000.json +1 -0
  134. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_12000.json +1 -0
  135. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_1500.json +1 -0
  136. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_15000.json +1 -0
  137. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_2500.json +1 -0
  138. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_3500.json +1 -0
  139. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_4500.json +1 -0
  140. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_500.json +1 -0
  141. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_6000.json +1 -0
  142. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/msm_params_n_particles_8000.json +1 -0
  143. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dq/times_vs_n_particles.txt +10 -0
  144. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_10000.json +1 -0
  145. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_12000.json +1 -0
  146. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_1500.json +1 -0
  147. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_15000.json +1 -0
  148. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_2500.json +1 -0
  149. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_3500.json +1 -0
  150. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_4500.json +1 -0
  151. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_500.json +1 -0
  152. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_6000.json +1 -0
  153. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/msm_params_n_particles_8000.json +1 -0
  154. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__dr/times_vs_n_particles.txt +10 -0
  155. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_10000.json +1 -0
  156. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_12000.json +1 -0
  157. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_1500.json +1 -0
  158. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_15000.json +1 -0
  159. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_2500.json +1 -0
  160. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_3500.json +1 -0
  161. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_4500.json +1 -0
  162. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_500.json +1 -0
  163. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_6000.json +1 -0
  164. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/msm_params_n_particles_8000.json +1 -0
  165. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__customjvp__energy_and_dr_and_dq/times_vs_n_particles.txt +10 -0
  166. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__defaultgrad__dq/msm_params_n_particles_10000.json +1 -0
  167. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__defaultgrad__dq/msm_params_n_particles_12000.json +1 -0
  168. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__defaultgrad__dq/msm_params_n_particles_1500.json +1 -0
  169. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__defaultgrad__dq/msm_params_n_particles_15000.json +1 -0
  170. msmjax-2025.10.1/examples/benchmarks/custom_longrange_derivative/example_results/doubleprec/pbc-FFF__defaultgrad__dq/msm_params_n_particles_2500.json +1 -0
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  575. msmjax-2025.10.1/examples/madelung_constants/input_structures/CsCl.extxyz +4 -0
  576. msmjax-2025.10.1/examples/madelung_constants/input_structures/NaCl-conventional.extxyz +10 -0
  577. msmjax-2025.10.1/examples/madelung_constants/input_structures/NaCl-primitive.extxyz +4 -0
  578. msmjax-2025.10.1/examples/madelung_constants/input_structures/ZnS-wurtzite.extxyz +6 -0
  579. msmjax-2025.10.1/examples/madelung_constants/input_structures/ZnS-zincblende.extxyz +10 -0
  580. msmjax-2025.10.1/examples/madelung_constants/runscript_batch.sh +3 -0
  581. msmjax-2025.10.1/examples/madelung_constants/runscript_single_all_structures.sh +8 -0
  582. msmjax-2025.10.1/examples/madelung_constants/utils_madelung.py +114 -0
  583. msmjax-2025.10.1/pyproject.toml +62 -0
  584. msmjax-2025.10.1/setup.cfg +4 -0
  585. msmjax-2025.10.1/src/MSMJax.egg-info/PKG-INFO +113 -0
  586. msmjax-2025.10.1/src/MSMJax.egg-info/SOURCES.txt +618 -0
  587. msmjax-2025.10.1/src/MSMJax.egg-info/dependency_links.txt +1 -0
  588. msmjax-2025.10.1/src/MSMJax.egg-info/requires.txt +27 -0
  589. msmjax-2025.10.1/src/MSMJax.egg-info/top_level.txt +1 -0
  590. msmjax-2025.10.1/src/msmjax/__init__.py +16 -0
  591. msmjax-2025.10.1/src/msmjax/bspline/__init__.py +15 -0
  592. msmjax-2025.10.1/src/msmjax/bspline/basis.py +96 -0
  593. msmjax-2025.10.1/src/msmjax/bspline/coefficients.py +447 -0
  594. msmjax-2025.10.1/src/msmjax/bspline/gridops.py +666 -0
  595. msmjax-2025.10.1/src/msmjax/calculators.py +792 -0
  596. msmjax-2025.10.1/src/msmjax/core/__init__.py +15 -0
  597. msmjax-2025.10.1/src/msmjax/core/longrange.py +593 -0
  598. msmjax-2025.10.1/src/msmjax/core/shortrange.py +510 -0
  599. msmjax-2025.10.1/src/msmjax/jax_md/__init__.py +16 -0
  600. msmjax-2025.10.1/src/msmjax/jax_md/smap.py +68 -0
  601. msmjax-2025.10.1/src/msmjax/jax_md/space.py +113 -0
  602. msmjax-2025.10.1/src/msmjax/jax_md/util.py +43 -0
  603. msmjax-2025.10.1/src/msmjax/kernels.py +311 -0
  604. msmjax-2025.10.1/src/msmjax/utils/__init__.py +15 -0
  605. msmjax-2025.10.1/src/msmjax/utils/benchmarking.py +484 -0
  606. msmjax-2025.10.1/src/msmjax/utils/general.py +161 -0
  607. msmjax-2025.10.1/tests/__init__.py +0 -0
  608. msmjax-2025.10.1/tests/data/generate_reference_results.ipynb +632 -0
  609. msmjax-2025.10.1/tests/data/nonperiodic_cubic.npz +0 -0
  610. msmjax-2025.10.1/tests/data/nonperiodic_ortho-different-sidelengths.npz +0 -0
  611. msmjax-2025.10.1/tests/data/nonperiodic_triclinic.npz +0 -0
  612. msmjax-2025.10.1/tests/data/periodic_cubic.npz +0 -0
  613. msmjax-2025.10.1/tests/data/periodic_ortho-different-sidelengths.npz +0 -0
  614. msmjax-2025.10.1/tests/data/periodic_triclinic.npz +0 -0
  615. msmjax-2025.10.1/tests/test_bspline_basis.py +75 -0
  616. msmjax-2025.10.1/tests/test_bspline_coefficients.py +133 -0
  617. msmjax-2025.10.1/tests/test_end_to_end.py +187 -0
  618. msmjax-2025.10.1/tests/test_gridops.py +165 -0
  619. msmjax-2025.10.1/tests/test_kernels.py +216 -0
  620. msmjax-2025.10.1/tests/test_shortrange.py +704 -0
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@@ -0,0 +1,5 @@
1
+ Florian Buchner<florian.buchner @tuwien.ac.at>
2
+ Johannes Schörghuber<johannes.schoerghuber @tuwien.ac.at>
3
+ Nico Unglert<nico.unglert @tuwien.ac.at>
4
+ Jesús Carrete Montaña<jesus.carrete.montana @tuwien.ac.at>
5
+ Georg K.H.Madsen<georg.madsen @tuwien.ac.at>
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@@ -0,0 +1 @@
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+ exclude .pre-commit-config.yaml
@@ -0,0 +1,10 @@
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+ msmJAX
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+ Copyright 2025 The msmJAX contributors
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+
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+ The Initial Developer of some parts of the package, which are copied from,
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+ derived from, or inspired by JAX-MD, is Google LLC.
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+ Copyright 2019 Google LLC. All Rights Reserved.
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+
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+ The Initial Developers of some parts of the package, which are copied from,
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+ derived from, or inspired by Clinamen2, are the Clinamen2 contributors.
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+ Copyright 2023-2025 The Clinamen2 contributors. All Rights Reserved.