structuretoolkit 0.0.23__tar.gz → 0.0.24__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 (53) hide show
  1. {structuretoolkit-0.0.23/structuretoolkit.egg-info → structuretoolkit-0.0.24}/PKG-INFO +4 -4
  2. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/pyproject.toml +3 -3
  3. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/_version.py +3 -3
  4. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24/structuretoolkit.egg-info}/PKG-INFO +4 -4
  5. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit.egg-info/requires.txt +3 -3
  6. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/LICENSE +0 -0
  7. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/MANIFEST.in +0 -0
  8. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/README.md +0 -0
  9. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/setup.cfg +0 -0
  10. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/setup.py +0 -0
  11. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/__init__.py +0 -0
  12. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/__init__.py +0 -0
  13. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/distance.py +0 -0
  14. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/dscribe.py +0 -0
  15. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/neighbors.py +0 -0
  16. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/phonopy.py +0 -0
  17. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/pyscal.py +0 -0
  18. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/snap.py +0 -0
  19. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/spatial.py +0 -0
  20. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/strain.py +0 -0
  21. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/analyse/symmetry.py +0 -0
  22. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/__init__.py +0 -0
  23. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/aimsgb.py +0 -0
  24. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/compound.py +0 -0
  25. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/mesh.py +0 -0
  26. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/random.py +0 -0
  27. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/sqs.py +0 -0
  28. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/build/surface.py +0 -0
  29. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/common/__init__.py +0 -0
  30. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/common/error.py +0 -0
  31. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/common/helper.py +0 -0
  32. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/common/phonopy.py +0 -0
  33. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/common/pymatgen.py +0 -0
  34. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/common/pyscal.py +0 -0
  35. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/visualize.py +0 -0
  36. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit.egg-info/SOURCES.txt +0 -0
  37. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit.egg-info/dependency_links.txt +0 -0
  38. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit.egg-info/top_level.txt +0 -0
  39. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_aimsgb.py +0 -0
  40. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_analyse.py +0 -0
  41. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_compound.py +0 -0
  42. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_dscribe.py +0 -0
  43. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_helpers.py +0 -0
  44. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_high_index_surface.py +0 -0
  45. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_mesh.py +0 -0
  46. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_neighbors.py +0 -0
  47. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_pymatgen.py +0 -0
  48. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_pyscal.py +0 -0
  49. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_pyxtal.py +0 -0
  50. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_snap.py +0 -0
  51. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_strain.py +0 -0
  52. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_symmetry.py +0 -0
  53. {structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/tests/test_visualize.py +0 -0
{structuretoolkit-0.0.23/structuretoolkit.egg-info → structuretoolkit-0.0.24}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: structuretoolkit
3
- Version: 0.0.23
3
+ Version: 0.0.24
4
4
  Summary: build, analyse and visualise atomistic structures for materials science
5
5
  Author-email: Jan Janssen <janssen@mpie.de>
6
6
  License: BSD 3-Clause License
@@ -49,11 +49,11 @@ Classifier: Programming Language :: Python :: 3.12
49
49
  Requires-Python: <3.13,>=3.9
50
50
  Description-Content-Type: text/markdown
51
51
  License-File: LICENSE
52
- Requires-Dist: ase<=3.22.1,>=3.20.1
52
+ Requires-Dist: ase<=3.23.0,>=3.20.1
53
53
  Requires-Dist: numpy<=1.26.4,>=1.23.5
54
54
  Requires-Dist: scipy<=1.13.1,>=1.9.3
55
55
  Provides-Extra: dscribe
56
- Requires-Dist: dscribe==2.1.0; extra == "dscribe"
56
+ Requires-Dist: dscribe==2.1.1; extra == "dscribe"
57
57
  Provides-Extra: grainboundary
58
58
  Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == "grainboundary"
59
59
  Requires-Dist: pymatgen<=2024.5.1,>=2022.2.1; extra == "grainboundary"
@@ -76,7 +76,7 @@ Provides-Extra: phonopy
76
76
  Requires-Dist: phonopy<=2.23.1,>=2.16.2; extra == "phonopy"
77
77
  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "phonopy"
78
78
  Provides-Extra: pyxtal
79
- Requires-Dist: pyxtal<=0.6.6,>=0.5.5; extra == "pyxtal"
79
+ Requires-Dist: pyxtal<=0.6.7,>=0.5.5; extra == "pyxtal"
80
80
 
81
81
  # structuretoolkit
82
82
 
{structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/pyproject.toml RENAMED
@@ -24,7 +24,7 @@ classifiers = [
24
24
  "Programming Language :: Python :: 3.12",
25
25
  ]
26
26
  dependencies = [
27
- "ase>=3.20.1,<=3.22.1",
27
+ "ase>=3.20.1,<=3.23.0",
28
28
  "numpy>=1.23.5,<=1.26.4",
29
29
  "scipy>=1.9.3,<=1.13.1",
30
30
  ]
@@ -36,7 +36,7 @@ Documentation = "https://github.com/pyiron/structuretoolkit"
36
36
  Repository = "https://github.com/pyiron/structuretoolkit"
37
37
 
38
38
  [project.optional-dependencies]
39
- dscribe = ["dscribe==2.1.0"]
39
+ dscribe = ["dscribe==2.1.1"]
40
40
  grainboundary = [
41
41
  "aimsgb>=1.0.2,<=1.1.1",
42
42
  "pymatgen>=2022.2.1,<=2024.5.1",
@@ -55,7 +55,7 @@ phonopy = [
55
55
  "phonopy>=2.16.2,<=2.23.1",
56
56
  "spglib>=1.16.5,<=2.4.0",
57
57
  ]
58
- pyxtal = ["pyxtal>=0.5.5,<=0.6.6"]
58
+ pyxtal = ["pyxtal>=0.5.5,<=0.6.7"]
59
59
 
60
60
  [tool.setuptools.packages.find]
61
61
  include = ["structuretoolkit*"]
{structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit/_version.py RENAMED
@@ -8,11 +8,11 @@ import json
8
8
 
9
9
  version_json = '''
10
10
  {
11
- "date": "2024-05-23T11:34:35-0500",
11
+ "date": "2024-06-01T10:40:49+0200",
12
12
  "dirty": true,
13
13
  "error": null,
14
- "full-revisionid": "d365999a6d980c073a9aad91304db97456d42200",
15
- "version": "0.0.23"
14
+ "full-revisionid": "98e0e6ed7b5a6cc5955ec799033d84e7249325e8",
15
+ "version": "0.0.24"
16
16
  }
17
17
  ''' # END VERSION_JSON
18
18
 
{structuretoolkit-0.0.23 → structuretoolkit-0.0.24/structuretoolkit.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: structuretoolkit
3
- Version: 0.0.23
3
+ Version: 0.0.24
4
4
  Summary: build, analyse and visualise atomistic structures for materials science
5
5
  Author-email: Jan Janssen <janssen@mpie.de>
6
6
  License: BSD 3-Clause License
@@ -49,11 +49,11 @@ Classifier: Programming Language :: Python :: 3.12
49
49
  Requires-Python: <3.13,>=3.9
50
50
  Description-Content-Type: text/markdown
51
51
  License-File: LICENSE
52
- Requires-Dist: ase<=3.22.1,>=3.20.1
52
+ Requires-Dist: ase<=3.23.0,>=3.20.1
53
53
  Requires-Dist: numpy<=1.26.4,>=1.23.5
54
54
  Requires-Dist: scipy<=1.13.1,>=1.9.3
55
55
  Provides-Extra: dscribe
56
- Requires-Dist: dscribe==2.1.0; extra == "dscribe"
56
+ Requires-Dist: dscribe==2.1.1; extra == "dscribe"
57
57
  Provides-Extra: grainboundary
58
58
  Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == "grainboundary"
59
59
  Requires-Dist: pymatgen<=2024.5.1,>=2022.2.1; extra == "grainboundary"
@@ -76,7 +76,7 @@ Provides-Extra: phonopy
76
76
  Requires-Dist: phonopy<=2.23.1,>=2.16.2; extra == "phonopy"
77
77
  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "phonopy"
78
78
  Provides-Extra: pyxtal
79
- Requires-Dist: pyxtal<=0.6.6,>=0.5.5; extra == "pyxtal"
79
+ Requires-Dist: pyxtal<=0.6.7,>=0.5.5; extra == "pyxtal"
80
80
 
81
81
  # structuretoolkit
82
82
 
{structuretoolkit-0.0.23 → structuretoolkit-0.0.24}/structuretoolkit.egg-info/requires.txt RENAMED
@@ -1,4 +1,4 @@
1
- ase<=3.22.1,>=3.20.1
1
+ ase<=3.23.0,>=3.20.1
2
2
  numpy<=1.26.4,>=1.23.5
3
3
  scipy<=1.13.1,>=1.9.3
4
4
 
@@ -6,7 +6,7 @@ scipy<=1.13.1,>=1.9.3
6
6
  scikit-learn==1.5.0
7
7
 
8
8
  [dscribe]
9
- dscribe==2.1.0
9
+ dscribe==2.1.1
10
10
 
11
11
  [grainboundary]
12
12
  aimsgb<=1.1.1,>=1.0.2
@@ -29,7 +29,7 @@ plotly<=5.22.0,>=4.14.3
29
29
  pyscal2==2.10.18
30
30
 
31
31
  [pyxtal]
32
- pyxtal<=0.6.6,>=0.5.5
32
+ pyxtal<=0.6.7,>=0.5.5
33
33
 
34
34
  [surface]
35
35
  spglib<=2.4.0,>=1.16.5