surface-construct 0.12.2__tar.gz → 0.12.3__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 (38) hide show
  1. {surface_construct-0.12.2/surface_construct.egg-info → surface_construct-0.12.3}/PKG-INFO +1 -1
  2. {surface_construct-0.12.2 → surface_construct-0.12.3}/setup.py +1 -1
  3. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/surface_grid.py +1 -1
  4. {surface_construct-0.12.2 → surface_construct-0.12.3/surface_construct.egg-info}/PKG-INFO +1 -1
  5. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_surface_grid.py +2 -1
  6. {surface_construct-0.12.2 → surface_construct-0.12.3}/LICENSE +0 -0
  7. {surface_construct-0.12.2 → surface_construct-0.12.3}/README.md +0 -0
  8. {surface_construct-0.12.2 → surface_construct-0.12.3}/setup.cfg +0 -0
  9. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/__init__.py +0 -0
  10. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/db.py +0 -0
  11. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/default_parameter.py +0 -0
  12. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/sg_sampler.py +0 -0
  13. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/__init__.py +0 -0
  14. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/adsorbate.py +0 -0
  15. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/combiner.py +0 -0
  16. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/pymsym_test.py +0 -0
  17. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/surface.py +0 -0
  18. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/tasks/__init__.py +0 -0
  19. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/tasks/afm.py +0 -0
  20. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/tasks/sitesampling.py +0 -0
  21. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/tasks/taskbase.py +0 -0
  22. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/tasks/terminations.py +0 -0
  23. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/utils/__init__.py +0 -0
  24. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/utils/atoms.py +0 -0
  25. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/utils/geometry.py +0 -0
  26. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/utils/pymsym_wrapper.py +0 -0
  27. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/utils/spglib_wrapper.py +0 -0
  28. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/utils/weight_functions.py +0 -0
  29. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct.egg-info/SOURCES.txt +0 -0
  30. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct.egg-info/dependency_links.txt +0 -0
  31. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct.egg-info/requires.txt +0 -0
  32. {surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct.egg-info/top_level.txt +0 -0
  33. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_adsorbate.py +0 -0
  34. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_combiner.py +0 -0
  35. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_sampling1.py +0 -0
  36. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_sampling2.py +0 -0
  37. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_simple_surface.py +0 -0
  38. {surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_task.py +0 -0
{surface_construct-0.12.2/surface_construct.egg-info → surface_construct-0.12.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: surface_construct
3
- Version: 0.12.2
3
+ Version: 0.12.3
4
4
  Summary: Surface construction and surface reaction sampling tools.
5
5
  Home-page: https://gitee.com/pjren/surface_construct/
6
6
  Author: ren
{surface_construct-0.12.2 → surface_construct-0.12.3}/setup.py RENAMED
@@ -15,7 +15,7 @@ install_requires = [
15
15
 
16
16
  setup(
17
17
  name='surface_construct',
18
- version='0.12.2',
18
+ version='0.12.3',
19
19
  packages=find_packages(),
20
20
  url='https://gitee.com/pjren/surface_construct/',
21
21
  license='GPL',
{surface_construct-0.12.2 → surface_construct-0.12.3}/surface_construct/structures/surface_grid.py RENAMED
@@ -1158,7 +1158,7 @@ def combine_sg_vector(*sg_lst):
1158
1158
  idx_down = idx_up + sg.vlen
1159
1159
  old_idx_up, old_idx_down = old_idx*sg.vlen, (old_idx+1)*sg.vlen
1160
1160
  vector[:, idx_up:idx_down] = sg._raw_vector[:, old_idx_up:old_idx_down]
1161
- vectors_lst.append(vector)
1161
+ vectors_lst.append(vector)
1162
1162
 
1163
1163
  vector_combine = np.concatenate(vectors_lst, axis=0)
1164
1164
 
{surface_construct-0.12.2 → surface_construct-0.12.3/surface_construct.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: surface_construct
3
- Version: 0.12.2
3
+ Version: 0.12.3
4
4
  Summary: Surface construction and surface reaction sampling tools.
5
5
  Home-page: https://gitee.com/pjren/surface_construct/
6
6
  Author: ren
{surface_construct-0.12.2 → surface_construct-0.12.3}/tests/test_surface_grid.py RENAMED
@@ -144,4 +144,5 @@ class TestSurfaceGrid:
144
144
  assert sg_obj2.vector.shape[1] == 30
145
145
 
146
146
  comb_vector = combine_sg_vector(sg_obj1, sg_obj2)
147
- assert comb_vector.shape[1] == 75
147
+ assert comb_vector.shape[1] == 75
148
+ assert comb_vector.shape[0] == sg_obj1.vector.shape[0] + sg_obj2.vector.shape[0]