NepTrainKit 2.0.6.dev0__tar.gz → 2.0.6.dev1__tar.gz

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Files changed (63) hide show
  1. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/PKG-INFO +1 -1
  2. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/pyproject.toml +2 -1
  3. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/_version.py +2 -2
  4. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/calculator.py +3 -2
  5. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/PKG-INFO +1 -1
  6. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/.gitattributes +0 -0
  7. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/.readthedocs.yml +0 -0
  8. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/LICENSE +0 -0
  9. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/MANIFEST.in +0 -0
  10. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/README.md +0 -0
  11. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/requirements.txt +0 -0
  12. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/setup.cfg +0 -0
  13. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/setup.py +0 -0
  14. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/Config/config.sqlite +0 -0
  15. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/Config/ptable.json +0 -0
  16. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/__init__.py +0 -0
  17. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/__init__.py +0 -0
  18. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/canvas/base/canvas.py +0 -0
  19. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/canvas/pyqtgraph/canvas.py +0 -0
  20. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/canvas/vispy/canvas.py +0 -0
  21. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/config.py +0 -0
  22. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/__init__.py +0 -0
  23. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/card_widget.py +0 -0
  24. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/completer.py +0 -0
  25. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/dialog.py +0 -0
  26. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/docker.py +0 -0
  27. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/input.py +0 -0
  28. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/label.py +0 -0
  29. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/layout.py +0 -0
  30. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/search_widget.py +0 -0
  31. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/custom_widget/settingscard.py +0 -0
  32. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/io/__init__.py +0 -0
  33. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/io/base.py +0 -0
  34. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/io/nep.py +0 -0
  35. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/io/select.py +0 -0
  36. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/io/utils.py +0 -0
  37. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/message.py +0 -0
  38. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/pages/__init__.py +0 -0
  39. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/pages/makedata.py +0 -0
  40. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/pages/settings.py +0 -0
  41. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/pages/show_nep.py +0 -0
  42. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/structure.py +0 -0
  43. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/types.py +0 -0
  44. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/update.py +0 -0
  45. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/views/__init__.py +0 -0
  46. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/views/cards.py +0 -0
  47. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/views/nep.py +0 -0
  48. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/views/structure.py +0 -0
  49. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/views/toolbar.py +0 -0
  50. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/main.py +0 -0
  51. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/src_rc.py +0 -0
  52. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/utils.py +0 -0
  53. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/version.py +0 -0
  54. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/SOURCES.txt +0 -0
  55. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/dependency_links.txt +0 -0
  56. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/entry_points.txt +0 -0
  57. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/not-zip-safe +0 -0
  58. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/requires.txt +0 -0
  59. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/top_level.txt +0 -0
  60. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/nep_cpu/dftd3para.h +0 -0
  61. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/nep_cpu/nep.cpp +0 -0
  62. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/nep_cpu/nep.h +0 -0
  63. {neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/nep_cpu/nep_cpu.cpp +0 -0
{neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/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.dev0
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+ Version: 2.0.6.dev1
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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>
{neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ requires = [
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  "numpy",
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  "setuptools>=68.0.0",
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  "pybind11>=2.12.0",
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- "setuptools-scm>=7"
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+ "setuptools-scm>=8.2.0"
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  ]
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  build-backend = "setuptools.build_meta"
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@@ -69,6 +69,7 @@ include = ["NepTrainKit", "NepTrainKit.*" ]
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  "NepTrainKit.Config" = ["config.sqlite","ptable.json" ]
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  [tool.setuptools_scm]
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+
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  # 可选配置（根据需求调整）：
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  # - 指定 Git 标签格式（默认匹配 v*）
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  tag_regex = "^v(?P<version>[0-9.]+(?:b[0-9]+)?)$"
{neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/_version.py RENAMED
@@ -17,5 +17,5 @@ __version__: str
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  __version_tuple__: VERSION_TUPLE
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  version_tuple: VERSION_TUPLE
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- __version__ = version = '2.0.6.dev0'
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- __version_tuple__ = version_tuple = (2, 0, 6, 'dev0')
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+ __version__ = version = '2.0.6.dev1'
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+ __version_tuple__ = version_tuple = (2, 0, 6, 'dev1')
{neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit/core/calculator.py RENAMED
@@ -167,6 +167,7 @@ def run_nep3_calculator(nep_txt,structures,calculator_type,queue):
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  result = np.array([])
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  if queue:
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  queue.put(result)
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+
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  return result
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  def run_nep3_calculator_process(nep_txt,structures,calculator_type="calculate"):
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  if len(structures)<1000:
@@ -175,11 +176,11 @@ def run_nep3_calculator_process(nep_txt,structures,calculator_type="calculate"):
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  p = multiprocessing.Process(target=run_nep3_calculator, args=(nep_txt, structures, calculator_type,queue))
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  # 启动进程
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  p.start()
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- queue.join()
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+ # queue.join()
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  result = queue.get( )
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-
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  p.join()
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  queue.close()
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+
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  p.close()
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  return result
{neptrainkit-2.0.6.dev0 → neptrainkit-2.0.6.dev1}/src/NepTrainKit.egg-info/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.dev0
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+ Version: 2.0.6.dev1
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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>