NepTrainKit 2.0.6.dev1__tar.gz → 2.0.6.dev25__tar.gz

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Files changed (67) hide show
  1. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/PKG-INFO +3 -2
  2. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/pyproject.toml +3 -2
  3. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/requirements.txt +2 -1
  4. neptrainkit-2.0.6.dev25/src/NepTrainKit/Config/nep.json +1 -0
  5. neptrainkit-2.0.6.dev25/src/NepTrainKit/Config/nep89.txt +976373 -0
  6. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/__init__.py +4 -2
  7. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/_version.py +2 -2
  8. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/calculator.py +102 -28
  9. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/canvas/pyqtgraph/canvas.py +2 -2
  10. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/canvas/vispy/canvas.py +3 -3
  11. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/io/base.py +1 -2
  12. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/io/nep.py +75 -27
  13. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/io/select.py +6 -3
  14. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/pages/makedata.py +61 -36
  15. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/pages/settings.py +33 -13
  16. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/pages/show_nep.py +66 -14
  17. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/structure.py +38 -13
  18. neptrainkit-2.0.6.dev25/src/NepTrainKit/core/types.py +120 -0
  19. neptrainkit-2.0.6.dev25/src/NepTrainKit/core/update.py +236 -0
  20. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/views/__init__.py +5 -0
  21. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/views/cards.py +202 -67
  22. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/views/nep.py +16 -2
  23. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/views/structure.py +23 -5
  24. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/views/toolbar.py +3 -3
  25. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/main.py +20 -17
  26. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/src_rc.py +181 -39
  27. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/utils.py +13 -8
  28. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/PKG-INFO +3 -2
  29. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/SOURCES.txt +2 -0
  30. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/requires.txt +2 -1
  31. neptrainkit-2.0.6.dev1/src/NepTrainKit/core/types.py +0 -63
  32. neptrainkit-2.0.6.dev1/src/NepTrainKit/core/update.py +0 -118
  33. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/.gitattributes +0 -0
  34. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/.readthedocs.yml +0 -0
  35. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/LICENSE +0 -0
  36. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/MANIFEST.in +0 -0
  37. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/README.md +0 -0
  38. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/setup.cfg +0 -0
  39. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/setup.py +0 -0
  40. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/Config/config.sqlite +0 -0
  41. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/Config/ptable.json +0 -0
  42. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/__init__.py +0 -0
  43. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/canvas/base/canvas.py +0 -0
  44. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/config.py +0 -0
  45. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/__init__.py +0 -0
  46. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/card_widget.py +0 -0
  47. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/completer.py +0 -0
  48. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/dialog.py +0 -0
  49. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/docker.py +0 -0
  50. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/input.py +0 -0
  51. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/label.py +0 -0
  52. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/layout.py +0 -0
  53. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/search_widget.py +0 -0
  54. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/custom_widget/settingscard.py +0 -0
  55. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/io/__init__.py +0 -0
  56. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/io/utils.py +0 -0
  57. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/message.py +0 -0
  58. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/core/pages/__init__.py +0 -0
  59. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit/version.py +0 -0
  60. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/dependency_links.txt +0 -0
  61. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/entry_points.txt +0 -0
  62. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/not-zip-safe +0 -0
  63. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/NepTrainKit.egg-info/top_level.txt +0 -0
  64. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/nep_cpu/dftd3para.h +0 -0
  65. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/nep_cpu/nep.cpp +0 -0
  66. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/nep_cpu/nep.h +0 -0
  67. {neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/src/nep_cpu/nep_cpu.cpp +0 -0
{neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/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: 2.0.6.dev1
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+ Version: 2.0.6.dev25
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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>
@@ -24,13 +24,14 @@ Requires-Python: <3.13,>=3.10
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: PySide6-Fluent-Widgets>=1.7.0
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- Requires-Dist: sobolsequence
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  Requires-Dist: loguru>=0.7.2
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  Requires-Dist: requests>=2.32.3
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  Requires-Dist: pyqtgraph>=0.13.7
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  Requires-Dist: PyOpenGL>=3.1.7
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  Requires-Dist: numpy>=1.26.0
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  Requires-Dist: vispy>=0.14.3
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+ Requires-Dist: ase
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+ Requires-Dist: scipy>=1.15.0
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  Dynamic: author
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  Dynamic: license-file
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{neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/pyproject.toml RENAMED
@@ -36,13 +36,14 @@ classifiers = [
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  dependencies = [
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  "PySide6-Fluent-Widgets>=1.7.0",
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- "sobolsequence",
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  "loguru>=0.7.2",
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  "requests>=2.32.3",
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  "pyqtgraph>=0.13.7",
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  "PyOpenGL>=3.1.7",
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  "numpy>=1.26.0",
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  "vispy>=0.14.3",
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+ "ase",
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+ "scipy>=1.15.0"
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  ]
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@@ -66,7 +67,7 @@ where = ["src"]
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  include = ["NepTrainKit", "NepTrainKit.*" ]
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  [tool.setuptools.package-data]
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- "NepTrainKit.Config" = ["config.sqlite","ptable.json" ]
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+ "NepTrainKit.Config" = ["config.sqlite","ptable.json","nep.json","nep89.txt" ]
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  [tool.setuptools_scm]
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{neptrainkit-2.0.6.dev1 → neptrainkit-2.0.6.dev25}/requirements.txt RENAMED
@@ -5,4 +5,5 @@ requests==2.32.3
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  pyqtgraph==0.13.7
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  PyOpenGL==3.1.7
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  vispy==0.14.3
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- sobolsequence
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+ ase
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+ scipy==1.15.0
neptrainkit-2.0.6.dev25/src/NepTrainKit/Config/nep.json ADDED
@@ -0,0 +1 @@
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+ {"date": 20250409}