atompack-db 0.2.0__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 (70) hide show
  1. atompack_db-0.2.0/Cargo.lock +1046 -0
  2. atompack_db-0.2.0/Cargo.toml +29 -0
  3. atompack_db-0.2.0/LICENSE +201 -0
  4. atompack_db-0.2.0/PKG-INFO +95 -0
  5. atompack_db-0.2.0/README.md +63 -0
  6. atompack_db-0.2.0/atompack/Cargo.toml +24 -0
  7. atompack_db-0.2.0/atompack/examples/basic_usage.rs +50 -0
  8. atompack_db-0.2.0/atompack/src/atom.rs +475 -0
  9. atompack_db-0.2.0/atompack/src/bin/atompack-bench.rs +329 -0
  10. atompack_db-0.2.0/atompack/src/compression.rs +151 -0
  11. atompack_db-0.2.0/atompack/src/lib.rs +33 -0
  12. atompack_db-0.2.0/atompack/src/storage/header.rs +145 -0
  13. atompack_db-0.2.0/atompack/src/storage/index.rs +134 -0
  14. atompack_db-0.2.0/atompack/src/storage/mod.rs +1059 -0
  15. atompack_db-0.2.0/atompack/src/storage/soa.rs +464 -0
  16. atompack_db-0.2.0/atompack-py/Cargo.toml +20 -0
  17. atompack_db-0.2.0/atompack-py/LICENSE +201 -0
  18. atompack_db-0.2.0/atompack-py/README.md +63 -0
  19. atompack_db-0.2.0/atompack-py/benchmarks/README.md +360 -0
  20. atompack_db-0.2.0/atompack-py/benchmarks/atom_hdf5_soa.py +474 -0
  21. atompack_db-0.2.0/atompack-py/benchmarks/atom_lmdb.py +401 -0
  22. atompack_db-0.2.0/atompack-py/benchmarks/atom_lmdb_pickle.py +186 -0
  23. atompack_db-0.2.0/atompack-py/benchmarks/atompack_batch_benchmark.py +308 -0
  24. atompack_db-0.2.0/atompack-py/benchmarks/atompack_bestcase_read_benchmark.py +375 -0
  25. atompack_db-0.2.0/atompack-py/benchmarks/benchmark.py +1959 -0
  26. atompack_db-0.2.0/atompack-py/benchmarks/convert_legacy_atompack.py +757 -0
  27. atompack_db-0.2.0/atompack-py/benchmarks/hdf5_tuned_experiment.py +418 -0
  28. atompack_db-0.2.0/atompack-py/benchmarks/memory_benchmark.py +592 -0
  29. atompack_db-0.2.0/atompack-py/benchmarks/memory_benchmark_results.json +188 -0
  30. atompack_db-0.2.0/atompack-py/benchmarks/plot_benchmark_report.py +2553 -0
  31. atompack_db-0.2.0/atompack-py/benchmarks/plot_benchmark_story.py +904 -0
  32. atompack_db-0.2.0/atompack-py/benchmarks/release_blogpost.md +130 -0
  33. atompack_db-0.2.0/atompack-py/benchmarks/scaling_benchmark.py +768 -0
  34. atompack_db-0.2.0/atompack-py/benchmarks/write_benchmark.py +1318 -0
  35. atompack_db-0.2.0/atompack-py/src/database.rs +341 -0
  36. atompack_db-0.2.0/atompack-py/src/database_batch.rs +651 -0
  37. atompack_db-0.2.0/atompack-py/src/database_flat.rs +426 -0
  38. atompack_db-0.2.0/atompack-py/src/lib.rs +836 -0
  39. atompack_db-0.2.0/atompack-py/src/molecule.rs +849 -0
  40. atompack_db-0.2.0/atompack-py/src/molecule_helpers.rs +1003 -0
  41. atompack_db-0.2.0/atompack-py/tests/benchmarks/conftest.py +56 -0
  42. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_atom_hdf5_soa.py +219 -0
  43. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_benchmark_ase_read_path.py +54 -0
  44. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_benchmark_ase_write_context.py +80 -0
  45. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_benchmark_cache_validation.py +433 -0
  46. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_benchmark_read_sample_defaults.py +126 -0
  47. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_convert_legacy_atompack.py +439 -0
  48. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_hdf5_tuned_experiment.py +61 -0
  49. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_lmdb_pickle_and_compare.py +49 -0
  50. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_memory_benchmark_paths.py +49 -0
  51. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_other_benchmark_populate_defaults.py +57 -0
  52. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_plot_benchmark_report.py +304 -0
  53. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_plot_benchmark_story.py +157 -0
  54. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_publication_surface.py +37 -0
  55. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_scaling_benchmark_ase_write_context.py +133 -0
  56. atompack_db-0.2.0/atompack-py/tests/benchmarks/test_write_benchmark_lmdb_soa.py +287 -0
  57. atompack_db-0.2.0/atompack-py/tests/conftest.py +27 -0
  58. atompack_db-0.2.0/atompack-py/tests/test_atom_molecule.py +264 -0
  59. atompack_db-0.2.0/atompack-py/tests/test_database.py +579 -0
  60. atompack_db-0.2.0/atompack-py/tests/test_from_ase.py +504 -0
  61. atompack_db-0.2.0/atompack-py/tests/test_hub.py +516 -0
  62. atompack_db-0.2.0/atompack-py/tests/test_import_side_effects.py +27 -0
  63. atompack_db-0.2.0/atompack-py/uv.lock +4723 -0
  64. atompack_db-0.2.0/pyproject.toml +76 -0
  65. atompack_db-0.2.0/python/atompack/__init__.py +56 -0
  66. atompack_db-0.2.0/python/atompack/__init__.pyi +737 -0
  67. atompack_db-0.2.0/python/atompack/_atompack_rs.pyi +524 -0
  68. atompack_db-0.2.0/python/atompack/ase_bridge.py +721 -0
  69. atompack_db-0.2.0/python/atompack/hub.py +450 -0
  70. atompack_db-0.2.0/python/atompack/hub.pyi +152 -0
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