MDescriptor 0.3.0__tar.gz → 0.3.2__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 (492) hide show
  1. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/PKG-INFO +1 -1
  2. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/dpa4.cu +184 -348
  3. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/model_backed/dpa4.cpp +473 -488
  4. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/model_backed/dpa4_wigner.cpp +22 -18
  5. mdescriptor-0.3.2/docs/dpa4-strided-projections.md +383 -0
  6. mdescriptor-0.3.2/scripts/benchmarking/benchmark_dpa4_launch_fix.py +96 -0
  7. mdescriptor-0.3.2/scripts/benchmarking/benchmark_dpa4_strides.py +84 -0
  8. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/_version.py +3 -3
  9. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/backends.py +8 -1
  10. mdescriptor-0.3.2/tests/gpu/dpa4_gemm_launch.cu +94 -0
  11. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/gpu/test_cuda_dpa.py +67 -0
  12. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_cuda_backend.py +25 -0
  13. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_dpa4.py +74 -5
  14. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_dpa_control.py +12 -2
  15. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/CMakeLists.txt +0 -0
  16. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/LICENSE +0 -0
  17. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/README.md +0 -0
  18. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/backend.hpp +0 -0
  19. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/batch.hpp +0 -0
  20. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/context.hpp +0 -0
  21. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/descriptor_dispatch.hpp +0 -0
  22. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/dpa4.hpp +0 -0
  23. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/dpa4c.hpp +0 -0
  24. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/error.hpp +0 -0
  25. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/extended_descriptors.hpp +0 -0
  26. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/local_descriptors.hpp +0 -0
  27. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/neighbor_graph.hpp +0 -0
  28. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/include/mdescriptor/cuda/nep.hpp +0 -0
  29. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/backend.cu +0 -0
  30. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/batch.cu +0 -0
  31. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/bindings.cu +0 -0
  32. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/context.cu +0 -0
  33. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/dpa4c.cu +0 -0
  34. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_ace.cu +0 -0
  35. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_acsf.cu +0 -0
  36. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_basic.cu +0 -0
  37. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_c00ps.cu +0 -0
  38. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_common.cuh +0 -0
  39. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_dispatch.cu +0 -0
  40. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_ead_lode.cu +0 -0
  41. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_generic.cu +0 -0
  42. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_matrix.cu +0 -0
  43. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_mbtr.cu +0 -0
  44. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_mtp.cu +0 -0
  45. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_rotational.cu +0 -0
  46. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_rotational_cache.cu +0 -0
  47. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_soap.cu +0 -0
  48. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_descriptors_soap_turbo.cu +0 -0
  49. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/extended_dispatch.hpp +0 -0
  50. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/local_descriptors.cu +0 -0
  51. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/neighbor_graph.cu +0 -0
  52. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/cuda/src/nep.cu +0 -0
  53. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/ace.hpp +0 -0
  54. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/descriptor.hpp +0 -0
  55. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/batch.hpp +0 -0
  56. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/blas.hpp +0 -0
  57. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/control.hpp +0 -0
  58. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/math3.hpp +0 -0
  59. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/mbtr.hpp +0 -0
  60. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/neighbor_filter.hpp +0 -0
  61. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/rotational_bispectrum.hpp +0 -0
  62. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/detail/species.hpp +0 -0
  63. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/dpa4.hpp +0 -0
  64. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/dpa4_wigner.hpp +0 -0
  65. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/dpa4c.hpp +0 -0
  66. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/extra.hpp +0 -0
  67. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/local_descriptors.hpp +0 -0
  68. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/matrix.hpp +0 -0
  69. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/mtp4.hpp +0 -0
  70. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/mtp_cinf_coeffs.hpp +0 -0
  71. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/neighbor.hpp +0 -0
  72. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/include/mdescriptor/nep.hpp +0 -0
  73. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/bindings/module.cpp +0 -0
  74. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/control.cpp +0 -0
  75. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/descriptor_common.hpp +0 -0
  76. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/extra_common.hpp +0 -0
  77. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/local_common.hpp +0 -0
  78. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/local_layout.hpp +0 -0
  79. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/local_spherical_common.hpp +0 -0
  80. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/matrix_output.cpp +0 -0
  81. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/matrix_output.hpp +0 -0
  82. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/matrix_values.hpp +0 -0
  83. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/neighbor.cpp +0 -0
  84. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/common/nep.cpp +0 -0
  85. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/model_backed/dpa4c.cpp +0 -0
  86. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/ace.cpp +0 -0
  87. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/acsf.cpp +0 -0
  88. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/atomic_composition.cpp +0 -0
  89. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/c00ps_mlff.cpp +0 -0
  90. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/coulomb_matrix.cpp +0 -0
  91. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/ead.cpp +0 -0
  92. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/ewald_sum_matrix.cpp +0 -0
  93. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/matrix_dispatch.cpp +0 -0
  94. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/mbtr.cpp +0 -0
  95. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/mtp.cpp +0 -0
  96. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/mtp4.cpp +0 -0
  97. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/neighbor_list.cpp +0 -0
  98. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/rotational_descriptors.cpp +0 -0
  99. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/sine_matrix.cpp +0 -0
  100. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/soap.cpp +0 -0
  101. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/soap_turbo.cpp +0 -0
  102. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/sorted_distances.cpp +0 -0
  103. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/spherical_expansion.cpp +0 -0
  104. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/src/standalone/spherical_expansion_by_pair.cpp +0 -0
  105. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/tests/CMakeLists.txt +0 -0
  106. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/cpp/tests/test_public_api.cpp +0 -0
  107. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/docs/descriptor-inventory.md +0 -0
  108. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/docs/gpu-backend-design.md +0 -0
  109. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/docs/gui-adaptation-baseline.md +0 -0
  110. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/docs/numerical-baselines.md +0 -0
  111. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/pyproject.toml +0 -0
  112. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/ace1_reference.jl +0 -0
  113. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmark_dpa_native.py +0 -0
  114. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/__init__.py +0 -0
  115. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_cuda_graph_migration.py +0 -0
  116. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_cuda_nep.py +0 -0
  117. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_cuda_nep_datasets.py +0 -0
  118. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_dpa_cpu_gpu.py +0 -0
  119. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_dpa_deepmd_project_gpu.py +0 -0
  120. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_dpa_large_dataset_gpu.py +0 -0
  121. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_nep_implementations.py +0 -0
  122. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/benchmark_openmp_small.py +0 -0
  123. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/benchmarking/run_descriptor_benchmark.py +0 -0
  124. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/build_reference_wheel.py +0 -0
  125. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/check_descriptor_inventory.py +0 -0
  126. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/check_numerical_baselines.py +0 -0
  127. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/deepmd_reference.py +0 -0
  128. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/descriptor_reference.py +0 -0
  129. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/external_reference.py +0 -0
  130. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/generate_ace1_reference.py +0 -0
  131. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/generate_descriptor_goldens.py +0 -0
  132. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/generate_external_c00ps_reference.py +0 -0
  133. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/generate_external_static_goldens.py +0 -0
  134. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/numerical_baselines.py +0 -0
  135. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/promote_descriptor_golden.py +0 -0
  136. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/run_benchmark.py +0 -0
  137. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/scripts/verify_wheel.py +0 -0
  138. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/__init__.py +0 -0
  139. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/_cuda_loader.py +0 -0
  140. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/_native.py +0 -0
  141. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/_native.pyi +0 -0
  142. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/_runtime.py +0 -0
  143. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/__init__.py +0 -0
  144. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/adapter.py +0 -0
  145. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/control.py +0 -0
  146. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/descriptor.py +0 -0
  147. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/errors.py +0 -0
  148. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/input.py +0 -0
  149. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/json_value.py +0 -0
  150. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/model_adapter.py +0 -0
  151. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/options.py +0 -0
  152. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/result.py +0 -0
  153. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/core/species.py +0 -0
  154. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/__init__.py +0 -0
  155. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/__init__.py +0 -0
  156. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/ace.py +0 -0
  157. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/c00ps_mlff.py +0 -0
  158. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/core.py +0 -0
  159. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/dpa4.py +0 -0
  160. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/dpa4c.py +0 -0
  161. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/dpa_common.py +0 -0
  162. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/extra.py +0 -0
  163. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/local.py +0 -0
  164. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/matrix.py +0 -0
  165. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/mbtr_config.py +0 -0
  166. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/mtp.py +0 -0
  167. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/nep.py +0 -0
  168. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/rotational.py +0 -0
  169. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/soap_turbo.py +0 -0
  170. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_kernels/structure.py +0 -0
  171. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/_namespace.py +0 -0
  172. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/__init__.py +0 -0
  173. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/LICENSE-LGPL-3.0-or-later.txt +0 -0
  174. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/NOTICE.md +0 -0
  175. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/__init__.py +0 -0
  176. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/__init__.py +0 -0
  177. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/api.py +0 -0
  178. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/common.py +0 -0
  179. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/__init__.py +0 -0
  180. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/array_api.py +0 -0
  181. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/common.py +0 -0
  182. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/__init__.py +0 -0
  183. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/base_descriptor.py +0 -0
  184. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4.py +0 -0
  185. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/__init__.py +0 -0
  186. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/activation.py +0 -0
  187. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/attention.py +0 -0
  188. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/attn_res.py +0 -0
  189. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/block.py +0 -0
  190. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/cartesian.py +0 -0
  191. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/src/mdescriptor/descriptors/model_backed/_vendor/dpa4desc/dpmodel/descriptor/dpa4_nn/edge_cache.py +0 -0
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  363. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/nep/external_input.npz +0 -0
  364. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/nep/external_manifest.json +0 -0
  365. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/nep/input.npz +0 -0
  366. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/nep/manifest.json +0 -0
  367. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sinematrix/expected_output.npz +0 -0
  368. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sinematrix/external_expected_output.npz +0 -0
  369. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sinematrix/external_input.npz +0 -0
  370. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sinematrix/external_manifest.json +0 -0
  371. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sinematrix/input.npz +0 -0
  372. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sinematrix/manifest.json +0 -0
  373. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/snap/expected_output.npz +0 -0
  374. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/snap/external_expected_output.npz +0 -0
  375. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/snap/external_input.npz +0 -0
  376. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/snap/external_manifest.json +0 -0
  377. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/snap/input.npz +0 -0
  378. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/snap/manifest.json +0 -0
  379. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so3/expected_output.npz +0 -0
  380. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so3/external_expected_output.npz +0 -0
  381. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so3/external_input.npz +0 -0
  382. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so3/external_manifest.json +0 -0
  383. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so3/input.npz +0 -0
  384. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so3/manifest.json +0 -0
  385. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so4/expected_output.npz +0 -0
  386. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so4/external_expected_output.npz +0 -0
  387. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so4/external_input.npz +0 -0
  388. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so4/external_manifest.json +0 -0
  389. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so4/input.npz +0 -0
  390. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/so4/manifest.json +0 -0
  391. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soap/expected_output.npz +0 -0
  392. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soap/external_expected_output.npz +0 -0
  393. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soap/external_input.npz +0 -0
  394. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soap/external_manifest.json +0 -0
  395. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soap/input.npz +0 -0
  396. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soap/manifest.json +0 -0
  397. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soappowerspectrum/expected_output.npz +0 -0
  398. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soappowerspectrum/external_expected_output.npz +0 -0
  399. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soappowerspectrum/external_input.npz +0 -0
  400. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soappowerspectrum/external_manifest.json +0 -0
  401. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soappowerspectrum/input.npz +0 -0
  402. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soappowerspectrum/manifest.json +0 -0
  403. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapradialspectrum/expected_output.npz +0 -0
  404. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapradialspectrum/external_expected_output.npz +0 -0
  405. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapradialspectrum/external_input.npz +0 -0
  406. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapradialspectrum/external_manifest.json +0 -0
  407. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapradialspectrum/input.npz +0 -0
  408. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapradialspectrum/manifest.json +0 -0
  409. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapturbo/expected_output.npz +0 -0
  410. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapturbo/input.npz +0 -0
  411. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/soapturbo/manifest.json +0 -0
  412. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sorteddistances/expected_output.npz +0 -0
  413. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sorteddistances/external_expected_output.npz +0 -0
  414. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sorteddistances/external_input.npz +0 -0
  415. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sorteddistances/external_manifest.json +0 -0
  416. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sorteddistances/input.npz +0 -0
  417. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sorteddistances/manifest.json +0 -0
  418. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansion/expected_output.npz +0 -0
  419. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansion/external_expected_output.npz +0 -0
  420. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansion/external_input.npz +0 -0
  421. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansion/external_manifest.json +0 -0
  422. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansion/input.npz +0 -0
  423. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansion/manifest.json +0 -0
  424. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansionbypair/expected_output.npz +0 -0
  425. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansionbypair/external_expected_output.npz +0 -0
  426. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansionbypair/external_input.npz +0 -0
  427. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansionbypair/external_manifest.json +0 -0
  428. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansionbypair/input.npz +0 -0
  429. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/sphericalexpansionbypair/manifest.json +0 -0
  430. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/valleoganov/expected_output.npz +0 -0
  431. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/valleoganov/external_expected_output.npz +0 -0
  432. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/valleoganov/external_input.npz +0 -0
  433. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/valleoganov/external_manifest.json +0 -0
  434. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/valleoganov/input.npz +0 -0
  435. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/golden/valleoganov/manifest.json +0 -0
  436. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/gpu/test_cuda_graph_migration.py +0 -0
  437. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/gpu/test_cuda_matrix.py +0 -0
  438. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/gpu/test_cuda_nep.py +0 -0
  439. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/gpu/test_cuda_nep_symmetry.py +0 -0
  440. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_ace.py +0 -0
  441. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_ace_golden.py +0 -0
  442. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_acsf_golden.py +0 -0
  443. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_all_descriptors.py +0 -0
  444. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_atomiccomposition_golden.py +0 -0
  445. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_c00ps_mlff.py +0 -0
  446. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_c00psmlff_golden.py +0 -0
  447. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_coulombmatrix_golden.py +0 -0
  448. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_coulombmatrix_openmp.py +0 -0
  449. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_cuda_dpa4_dependencies.py +0 -0
  450. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_cuda_multispecies.py +0 -0
  451. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_descriptor_regressions.py +0 -0
  452. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_descriptor_symmetry.py +0 -0
  453. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_dpa4_golden.py +0 -0
  454. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_dpa4c.py +0 -0
  455. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_dpa4c_golden.py +0 -0
  456. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_ead_golden.py +0 -0
  457. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_ewaldsummatrix_golden.py +0 -0
  458. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_ewaldsummatrix_openmp.py +0 -0
  459. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_external_static_goldens.py +0 -0
  460. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_golden_independence.py +0 -0
  461. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_import_threading.py +0 -0
  462. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_lbispectrum_golden.py +0 -0
  463. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_lmbtr_golden.py +0 -0
  464. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_lmbtr_openmp.py +0 -0
  465. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_lodesphericalexpansion_golden.py +0 -0
  466. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_matrix_contract.py +0 -0
  467. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_mbtr_golden.py +0 -0
  468. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_mbtr_refactor.py +0 -0
  469. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_mtp.py +0 -0
  470. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_mtp_golden.py +0 -0
  471. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_neighbor_graph.py +0 -0
  472. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_neighborlist_golden.py +0 -0
  473. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_nep.py +0 -0
  474. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_nep_golden.py +0 -0
  475. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_nonperiodic.py +0 -0
  476. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_openmp_support.py +0 -0
  477. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_reference.py +0 -0
  478. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_sinematrix_golden.py +0 -0
  479. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_sinematrix_openmp.py +0 -0
  480. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_snap_golden.py +0 -0
  481. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_so3_golden.py +0 -0
  482. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_so4_golden.py +0 -0
  483. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_soap_acsf_advanced.py +0 -0
  484. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_soap_golden.py +0 -0
  485. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_soappowerspectrum_golden.py +0 -0
  486. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_soapradialspectrum_golden.py +0 -0
  487. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_soapturbo_golden.py +0 -0
  488. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_sorteddistances_golden.py +0 -0
  489. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_sphericalexpansion_golden.py +0 -0
  490. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_sphericalexpansionbypair_golden.py +0 -0
  491. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_valleoganov_golden.py +0 -0
  492. {mdescriptor-0.3.0 → mdescriptor-0.3.2}/tests/test_valleoganov_openmp.py +0 -0
{mdescriptor-0.3.0 → mdescriptor-0.3.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.2
2
2
  Name: MDescriptor
3
- Version: 0.3.0
3
+ Version: 0.3.2
4
4
  Summary: Batch-oriented periodic atomic descriptors with C++17 kernels
5
5
  License: GNU GENERAL PUBLIC LICENSE
6
6
  Version 3, 29 June 2007