surface-construct 0.5.11__tar.gz → 0.5.12__tar.gz

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Files changed (21) hide show
  1. {surface_construct-0.5.11/surface_construct.egg-info → surface_construct-0.5.12}/PKG-INFO +1 -1
  2. {surface_construct-0.5.11 → surface_construct-0.5.12}/setup.py +1 -1
  3. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/surface_grid.py +5 -0
  4. {surface_construct-0.5.11 → surface_construct-0.5.12/surface_construct.egg-info}/PKG-INFO +1 -1
  5. {surface_construct-0.5.11 → surface_construct-0.5.12}/LICENSE +0 -0
  6. {surface_construct-0.5.11 → surface_construct-0.5.12}/README.md +0 -0
  7. {surface_construct-0.5.11 → surface_construct-0.5.12}/setup.cfg +0 -0
  8. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/__init__.py +0 -0
  9. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/atoms.py +0 -0
  10. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/db.py +0 -0
  11. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/default_parameter.py +0 -0
  12. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/sampling.py +0 -0
  13. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/structure.py +0 -0
  14. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/surface.py +0 -0
  15. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/utils.py +0 -0
  16. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct.egg-info/SOURCES.txt +0 -0
  17. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct.egg-info/dependency_links.txt +0 -0
  18. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct.egg-info/requires.txt +0 -0
  19. {surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct.egg-info/top_level.txt +0 -0
  20. {surface_construct-0.5.11 → surface_construct-0.5.12}/tests/test_surface_grid.py +0 -0
  21. {surface_construct-0.5.11 → surface_construct-0.5.12}/tests/test_systematic_opt.py +0 -0
{surface_construct-0.5.11/surface_construct.egg-info → surface_construct-0.5.12}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: surface_construct
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- Version: 0.5.11
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+ Version: 0.5.12
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  Summary: Surface termination construction especially for complex model, such as oxides or carbides.
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  Home-page: https://gitee.com/pjren/surface_construct/
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  Author: ren
{surface_construct-0.5.11 → surface_construct-0.5.12}/setup.py RENAMED
@@ -17,7 +17,7 @@ install_requires = [
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  setup(
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  name='surface_construct',
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- version='0.5.11',
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+ version='0.5.12',
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  packages=['surface_construct'],
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  url='https://gitee.com/pjren/surface_construct/',
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  license='GPL',
{surface_construct-0.5.11 → surface_construct-0.5.12}/surface_construct/surface_grid.py RENAMED
@@ -212,6 +212,11 @@ class SurfaceGrid:
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  grid_dist = grid_dist[z_index]
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  break
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  self.points = xyz
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+
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+ if surface_index is not None: # grid_dist should contain all atoms
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+ grid_dist_array, grid_dist = get_distances(
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+ xyz[nonbond_index], atoms_pos, cell=self.atoms.cell, pbc=self.atoms.pbc)
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+
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  self._Dga = grid_dist
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  self._DAga = grid_dist_array
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{surface_construct-0.5.11 → surface_construct-0.5.12/surface_construct.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: surface_construct
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- Version: 0.5.11
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+ Version: 0.5.12
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  Summary: Surface termination construction especially for complex model, such as oxides or carbides.
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  Home-page: https://gitee.com/pjren/surface_construct/
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  Author: ren