surface-construct 0.5.12__tar.gz → 0.5.13__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 (21) hide show
  1. {surface_construct-0.5.12/surface_construct.egg-info → surface_construct-0.5.13}/PKG-INFO +1 -1
  2. {surface_construct-0.5.12 → surface_construct-0.5.13}/setup.py +1 -1
  3. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/surface_grid.py +1 -1
  4. {surface_construct-0.5.12 → surface_construct-0.5.13/surface_construct.egg-info}/PKG-INFO +1 -1
  5. {surface_construct-0.5.12 → surface_construct-0.5.13}/LICENSE +0 -0
  6. {surface_construct-0.5.12 → surface_construct-0.5.13}/README.md +0 -0
  7. {surface_construct-0.5.12 → surface_construct-0.5.13}/setup.cfg +0 -0
  8. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/__init__.py +0 -0
  9. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/atoms.py +0 -0
  10. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/db.py +0 -0
  11. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/default_parameter.py +0 -0
  12. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/sampling.py +0 -0
  13. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/structure.py +0 -0
  14. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/surface.py +0 -0
  15. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/utils.py +0 -0
  16. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct.egg-info/SOURCES.txt +0 -0
  17. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct.egg-info/dependency_links.txt +0 -0
  18. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct.egg-info/requires.txt +0 -0
  19. {surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct.egg-info/top_level.txt +0 -0
  20. {surface_construct-0.5.12 → surface_construct-0.5.13}/tests/test_surface_grid.py +0 -0
  21. {surface_construct-0.5.12 → surface_construct-0.5.13}/tests/test_systematic_opt.py +0 -0
{surface_construct-0.5.12/surface_construct.egg-info → surface_construct-0.5.13}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: surface_construct
3
- Version: 0.5.12
3
+ Version: 0.5.13
4
4
  Summary: Surface termination construction especially for complex model, such as oxides or carbides.
5
5
  Home-page: https://gitee.com/pjren/surface_construct/
6
6
  Author: ren
{surface_construct-0.5.12 → surface_construct-0.5.13}/setup.py RENAMED
@@ -17,7 +17,7 @@ install_requires = [
17
17
 
18
18
  setup(
19
19
  name='surface_construct',
20
- version='0.5.12',
20
+ version='0.5.13',
21
21
  packages=['surface_construct'],
22
22
  url='https://gitee.com/pjren/surface_construct/',
23
23
  license='GPL',
{surface_construct-0.5.12 → surface_construct-0.5.13}/surface_construct/surface_grid.py RENAMED
@@ -215,7 +215,7 @@ class SurfaceGrid:
215
215
 
216
216
  if surface_index is not None: # grid_dist should contain all atoms
217
217
  grid_dist_array, grid_dist = get_distances(
218
- xyz[nonbond_index], atoms_pos, cell=self.atoms.cell, pbc=self.atoms.pbc)
218
+ self.points, self.atoms.positions, cell=self.atoms.cell, pbc=self.atoms.pbc)
219
219
 
220
220
  self._Dga = grid_dist
221
221
  self._DAga = grid_dist_array
{surface_construct-0.5.12 → surface_construct-0.5.13/surface_construct.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: surface_construct
3
- Version: 0.5.12
3
+ Version: 0.5.13
4
4
  Summary: Surface termination construction especially for complex model, such as oxides or carbides.
5
5
  Home-page: https://gitee.com/pjren/surface_construct/
6
6
  Author: ren