surface-construct 0.12.7__tar.gz → 0.12.8__tar.gz

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Files changed (39) hide show
  1. {surface_construct-0.12.7/surface_construct.egg-info → surface_construct-0.12.8}/PKG-INFO +1 -1
  2. {surface_construct-0.12.7 → surface_construct-0.12.8}/setup.py +1 -1
  3. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/sitesampling.py +2 -2
  4. {surface_construct-0.12.7 → surface_construct-0.12.8/surface_construct.egg-info}/PKG-INFO +1 -1
  5. {surface_construct-0.12.7 → surface_construct-0.12.8}/LICENSE +0 -0
  6. {surface_construct-0.12.7 → surface_construct-0.12.8}/README.md +0 -0
  7. {surface_construct-0.12.7 → surface_construct-0.12.8}/setup.cfg +0 -0
  8. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/__init__.py +0 -0
  9. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/db.py +0 -0
  10. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/default_parameter.py +0 -0
  11. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/sg_sampler.py +0 -0
  12. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/structures/__init__.py +0 -0
  13. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/structures/adsorbate.py +0 -0
  14. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/structures/combiner.py +0 -0
  15. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/structures/pymsym_test.py +0 -0
  16. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/structures/surface.py +0 -0
  17. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/structures/surface_grid.py +0 -0
  18. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/__init__.py +0 -0
  19. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/afm.py +0 -0
  20. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/taskbase.py +0 -0
  21. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/terminations.py +0 -0
  22. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/vipsitetask.py +0 -0
  23. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/utils/__init__.py +0 -0
  24. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/utils/atoms.py +0 -0
  25. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/utils/geometry.py +0 -0
  26. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/utils/pymsym_wrapper.py +0 -0
  27. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/utils/spglib_wrapper.py +0 -0
  28. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/utils/weight_functions.py +0 -0
  29. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct.egg-info/SOURCES.txt +0 -0
  30. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct.egg-info/dependency_links.txt +0 -0
  31. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct.egg-info/requires.txt +0 -0
  32. {surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct.egg-info/top_level.txt +0 -0
  33. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_adsorbate.py +0 -0
  34. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_combiner.py +0 -0
  35. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_sampling1.py +0 -0
  36. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_sampling2.py +0 -0
  37. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_simple_surface.py +0 -0
  38. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_surface_grid.py +0 -0
  39. {surface_construct-0.12.7 → surface_construct-0.12.8}/tests/test_task.py +0 -0
{surface_construct-0.12.7/surface_construct.egg-info → surface_construct-0.12.8}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: surface_construct
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- Version: 0.12.7
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+ Version: 0.12.8
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  Summary: Surface construction and surface reaction sampling tools.
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  Home-page: https://gitee.com/pjren/surface_construct/
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  Author: ren
{surface_construct-0.12.7 → surface_construct-0.12.8}/setup.py RENAMED
@@ -15,7 +15,7 @@ install_requires = [
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  setup(
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  name='surface_construct',
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- version='0.12.7',
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+ version='0.12.8',
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  packages=find_packages(),
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  url='https://gitee.com/pjren/surface_construct/',
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  license='GPL',
{surface_construct-0.12.7 → surface_construct-0.12.8}/surface_construct/tasks/sitesampling.py RENAMED
@@ -36,7 +36,7 @@ class SurfaceSiteSampleTask(TaskBase):
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  :param combiner:
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  :param optimizer: ase.optimizer, 默认 None 即不优化, fmax=0.1, steps=100
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  :param sampler:
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- :param kwargs: {'optimizer':None, other kwargs} 需要把 optimizer的参数单独出来，因为它的参数比较固定
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+ :param kwargs: {'opt_kwargs':None, other kwargs} 需要把 optimizer的参数单独出来，因为它的参数比较固定
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  """
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  # 初始化
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  super().__init__(**kwargs)
@@ -116,7 +116,7 @@ class SurfaceSiteSampleTask(TaskBase):
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  # 设置 constraint
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  fixed_idx = list(range(len(self.sg_obj.atoms), len(atoms)))
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  atoms.set_constraint([FixAtomsComXY(fixed_idx)] + atoms.constraints)
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- opt_kwargs = self.kwargs.get('optimizer',dict())
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+ opt_kwargs = self.kwargs.get('opt_kwargs',dict())
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  output_name = f"opt_{grid_idx}-{cidx or 0}-{ridx or 0}-{dp_idx or 0}"
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  if 'logfile' not in opt_kwargs:
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  opt_kwargs['logfile'] = f"{output_name}.log"
{surface_construct-0.12.7 → surface_construct-0.12.8/surface_construct.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: surface_construct
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- Version: 0.12.7
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+ Version: 0.12.8
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  Summary: Surface construction and surface reaction sampling tools.
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  Home-page: https://gitee.com/pjren/surface_construct/
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  Author: ren