NepTrainKit 2.1.1.dev37__tar.gz → 2.1.1.dev83__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 (88) hide show
  1. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/MANIFEST.in +1 -1
  2. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/PKG-INFO +1 -1
  3. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/Config/ptable.json +354 -118
  4. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/_version.py +2 -2
  5. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/base/canvas.py +10 -0
  6. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/pyqtgraph/canvas.py +9 -0
  7. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/vispy/canvas.py +9 -0
  8. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/__init__.py +16 -1
  9. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/card_widget.py +9 -2
  10. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/completer.py +2 -2
  11. neptrainkit-2.1.1.dev83/src/NepTrainKit/core/custom_widget/dialog.py +252 -0
  12. neptrainkit-2.1.1.dev83/src/NepTrainKit/core/custom_widget/doping_rule.py +199 -0
  13. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/input.py +3 -0
  14. neptrainkit-2.1.1.dev83/src/NepTrainKit/core/custom_widget/vacancy_rule.py +139 -0
  15. neptrainkit-2.1.1.dev83/src/NepTrainKit/core/energy_shift.py +215 -0
  16. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/io/base.py +4 -1
  17. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/io/nep.py +12 -1
  18. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/pages/makedata.py +2 -2
  19. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/structure.py +9 -2
  20. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/update.py +4 -3
  21. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/views/cards.py +467 -11
  22. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/views/nep.py +106 -5
  23. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/views/toolbar.py +16 -0
  24. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/src_rc.py +323 -110
  25. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/utils.py +43 -1
  26. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/PKG-INFO +1 -1
  27. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/SOURCES.txt +4 -15
  28. neptrainkit-2.1.1.dev37/src/NepTrainKit/core/custom_widget/dialog.py +0 -100
  29. neptrainkit-2.1.1.dev37/tests/data/dipole/nep.txt +0 -8660
  30. neptrainkit-2.1.1.dev37/tests/data/dipole/train.xyz +0 -100387
  31. neptrainkit-2.1.1.dev37/tests/data/nep/descriptor.npy +0 -0
  32. neptrainkit-2.1.1.dev37/tests/data/nep/energy.npy +0 -0
  33. neptrainkit-2.1.1.dev37/tests/data/nep/forces.npy +0 -0
  34. neptrainkit-2.1.1.dev37/tests/data/nep/nep.txt +0 -2317
  35. neptrainkit-2.1.1.dev37/tests/data/nep/train.xyz +0 -6300
  36. neptrainkit-2.1.1.dev37/tests/data/nep/virial.npy +0 -0
  37. neptrainkit-2.1.1.dev37/tests/data/polarizability/nep.txt +0 -11721
  38. neptrainkit-2.1.1.dev37/tests/data/polarizability/train.xyz +0 -100387
  39. neptrainkit-2.1.1.dev37/tests/test_base.py +0 -44
  40. neptrainkit-2.1.1.dev37/tests/test_calculator.py +0 -85
  41. neptrainkit-2.1.1.dev37/tests/test_nep.py +0 -158
  42. neptrainkit-2.1.1.dev37/tests/test_structure.py +0 -69
  43. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/.gitattributes +0 -0
  44. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/.gitignore +0 -0
  45. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/.readthedocs.yml +0 -0
  46. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/LICENSE +0 -0
  47. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/README.md +0 -0
  48. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/pyproject.toml +0 -0
  49. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/requirements.txt +0 -0
  50. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/setup.cfg +0 -0
  51. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/setup.py +0 -0
  52. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/Config/config.sqlite +0 -0
  53. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/Config/nep.json +0 -0
  54. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/Config/nep89.txt +0 -0
  55. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/__init__.py +0 -0
  56. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/__init__.py +0 -0
  57. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/calculator.py +0 -0
  58. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/pyqtgraph/__init__.py +0 -0
  59. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/pyqtgraph/structure.py +0 -0
  60. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/vispy/__init__.py +0 -0
  61. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/canvas/vispy/structure.py +0 -0
  62. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/config.py +0 -0
  63. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/docker.py +0 -0
  64. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/label.py +0 -0
  65. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/layout.py +0 -0
  66. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/search_widget.py +0 -0
  67. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/custom_widget/settingscard.py +0 -0
  68. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/io/__init__.py +0 -0
  69. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/io/select.py +0 -0
  70. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/io/utils.py +0 -0
  71. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/message.py +0 -0
  72. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/pages/__init__.py +0 -0
  73. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/pages/settings.py +0 -0
  74. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/pages/show_nep.py +0 -0
  75. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/types.py +0 -0
  76. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/views/__init__.py +0 -0
  77. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/core/views/structure.py +0 -0
  78. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/main.py +0 -0
  79. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit/version.py +0 -0
  80. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/dependency_links.txt +0 -0
  81. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/entry_points.txt +0 -0
  82. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/not-zip-safe +0 -0
  83. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/requires.txt +0 -0
  84. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/NepTrainKit.egg-info/top_level.txt +0 -0
  85. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/nep_cpu/dftd3para.h +0 -0
  86. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/nep_cpu/nep.cpp +0 -0
  87. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/nep_cpu/nep.h +0 -0
  88. {neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/src/nep_cpu/nep_cpu.cpp +0 -0
{neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/MANIFEST.in RENAMED
@@ -5,7 +5,7 @@ include README.md
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  recursive-include src *
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  prune **/__pycache__
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  prune docs
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- prune test
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+ prune tests
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  prune tools
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  prune .idea
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  prune .github
{neptrainkit-2.1.1.dev37 → neptrainkit-2.1.1.dev83}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: NepTrainKit
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- Version: 2.1.1.dev37
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+ Version: 2.1.1.dev83
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  Summary: NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
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  Author: Chen Cheng bing
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  Author-email: Chen Cheng bing <1747193328@qq.com>