BUCToolkit 1.0b0__py3-none-any.whl

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 (88) hide show
  1. BUCToolkit/BatchGenerate/CheckStructures.py +198 -0
  2. BUCToolkit/BatchGenerate/__init__.py +6 -0
  3. BUCToolkit/BatchGenerate/coords_interp.py +127 -0
  4. BUCToolkit/BatchGenerate/initial_ads_structures.py +351 -0
  5. BUCToolkit/BatchGenerate/random_replace.py +88 -0
  6. BUCToolkit/BatchMC/MetropolisMC.py +210 -0
  7. BUCToolkit/BatchMC/_BaseMC.py +863 -0
  8. BUCToolkit/BatchMC/__init__.py +8 -0
  9. BUCToolkit/BatchMD/BiasedMD.py +276 -0
  10. BUCToolkit/BatchMD/NVE.py +92 -0
  11. BUCToolkit/BatchMD/NVT.py +510 -0
  12. BUCToolkit/BatchMD/_BaseMD.py +1251 -0
  13. BUCToolkit/BatchMD/__init__.py +18 -0
  14. BUCToolkit/BatchMD/constrained_md/BiasedMD.py +273 -0
  15. BUCToolkit/BatchMD/constrained_md/ConstrNVE.py +169 -0
  16. BUCToolkit/BatchMD/constrained_md/ConstrNVT.py +462 -0
  17. BUCToolkit/BatchMD/constrained_md/NVE.py +78 -0
  18. BUCToolkit/BatchMD/constrained_md/NVT.py +346 -0
  19. BUCToolkit/BatchMD/constrained_md/_BaseMD.py +440 -0
  20. BUCToolkit/BatchMD/constrained_md/_ConstrBaseMD.py +607 -0
  21. BUCToolkit/BatchMD/constrained_md/__init__.py +18 -0
  22. BUCToolkit/BatchOptim/TS/CI_NEB.py +286 -0
  23. BUCToolkit/BatchOptim/TS/Dimer.py +950 -0
  24. BUCToolkit/BatchOptim/TS/__init__.py +10 -0
  25. BUCToolkit/BatchOptim/_BaseOpt.py +702 -0
  26. BUCToolkit/BatchOptim/__init__.py +22 -0
  27. BUCToolkit/BatchOptim/_utils/__init__.py +6 -0
  28. BUCToolkit/BatchOptim/_utils/_line_search.py +972 -0
  29. BUCToolkit/BatchOptim/_utils/_warnings.py +11 -0
  30. BUCToolkit/BatchOptim/frequency.py +496 -0
  31. BUCToolkit/BatchOptim/minimize/CG.py +256 -0
  32. BUCToolkit/BatchOptim/minimize/FIRE.py +310 -0
  33. BUCToolkit/BatchOptim/minimize/QN.py +205 -0
  34. BUCToolkit/BatchOptim/minimize/__init__.py +17 -0
  35. BUCToolkit/BatchStructures/BatchStructuresBase.py +2261 -0
  36. BUCToolkit/BatchStructures/StructuresIO.py +1394 -0
  37. BUCToolkit/BatchStructures/__init__.py +15 -0
  38. BUCToolkit/Preprocessing/__init__.py +7 -0
  39. BUCToolkit/Preprocessing/load_files.py +1680 -0
  40. BUCToolkit/Preprocessing/preprocessing.py +923 -0
  41. BUCToolkit/Preprocessing/sampling.py +299 -0
  42. BUCToolkit/Preprocessing/supercells.py +140 -0
  43. BUCToolkit/Preprocessing/write_files.py +524 -0
  44. BUCToolkit/StandardTemplate.py +417 -0
  45. BUCToolkit/__init__.py +33 -0
  46. BUCToolkit/_version.py +7 -0
  47. BUCToolkit/api/ConstrainedMolecularDynamics.py +347 -0
  48. BUCToolkit/api/DataLoaders.py +321 -0
  49. BUCToolkit/api/Losses.py +170 -0
  50. BUCToolkit/api/Metrics.py +84 -0
  51. BUCToolkit/api/ModelOptims.py +296 -0
  52. BUCToolkit/api/MolecularDynamics.py +282 -0
  53. BUCToolkit/api/MonteCarlo.py +280 -0
  54. BUCToolkit/api/NEB.py +325 -0
  55. BUCToolkit/api/Predictor.py +292 -0
  56. BUCToolkit/api/StructureOptimization.py +484 -0
  57. BUCToolkit/api/Trainer.py +635 -0
  58. BUCToolkit/api/VibrationAnalysis.py +279 -0
  59. BUCToolkit/api/__init__.py +38 -0
  60. BUCToolkit/api/_io.py +1026 -0
  61. BUCToolkit/cli/__init__.py +20 -0
  62. BUCToolkit/cli/cli.py +934 -0
  63. BUCToolkit/cli/input_stub.py +140 -0
  64. BUCToolkit/cli/main.py +368 -0
  65. BUCToolkit/cli/print_logo.py +149 -0
  66. BUCToolkit/cli/template_model.py +6 -0
  67. BUCToolkit/io.py +30 -0
  68. BUCToolkit/utils/AtomSelector.py +64 -0
  69. BUCToolkit/utils/AtomicNumber2Properties.py +39 -0
  70. BUCToolkit/utils/ElemListReduce.py +52 -0
  71. BUCToolkit/utils/Ewald.py +210 -0
  72. BUCToolkit/utils/IrregularTensorReformat.py +59 -0
  73. BUCToolkit/utils/_CheckModules.py +30 -0
  74. BUCToolkit/utils/_Element_info.py +527 -0
  75. BUCToolkit/utils/__init__.py +22 -0
  76. BUCToolkit/utils/_para_flatt_list.py +131 -0
  77. BUCToolkit/utils/_print_formatter.py +59 -0
  78. BUCToolkit/utils/check_structures.py +204 -0
  79. BUCToolkit/utils/function_utils.py +147 -0
  80. BUCToolkit/utils/grad_functions.py +69 -0
  81. BUCToolkit/utils/index_ops.py +432 -0
  82. BUCToolkit/utils/setup_loggers.py +137 -0
  83. buctoolkit-1.0b0.dist-info/METADATA +28 -0
  84. buctoolkit-1.0b0.dist-info/RECORD +88 -0
  85. buctoolkit-1.0b0.dist-info/WHEEL +5 -0
  86. buctoolkit-1.0b0.dist-info/entry_points.txt +6 -0
  87. buctoolkit-1.0b0.dist-info/licenses/LICENSE +21 -0
  88. buctoolkit-1.0b0.dist-info/top_level.txt +1 -0
BUCToolkit/cli/__init__.py ADDED
@@ -0,0 +1,20 @@
1
+ """
2
+ An Advanced Interactive Command-Line Interface which can run end-to-end tasks of model training, structure optimization, molecular dynamics,
3
+ and Monte Carlo simulations.
4
+ """
5
+
6
+ # Copyright (c) 2026.3.26, BUCToolkit.
7
+ # Authors: Pu Pengxin, Song Xin
8
+ # Version: 0.9a
9
+ # File: __init__.py
10
+ # Environment: Python 3.12
11
+
12
+ from .cli import BaseCLI
13
+
14
+ __all__ = [
15
+ "BaseCLI",
16
+ ]
17
+
18
+ def run_base_cli():
19
+ f = BaseCLI()
20
+ f.run()