structuretoolkit 0.0.24__tar.gz → 0.0.26__tar.gz

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Files changed (53) hide show
  1. {structuretoolkit-0.0.24/structuretoolkit.egg-info → structuretoolkit-0.0.26}/PKG-INFO +5 -5
  2. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/pyproject.toml +4 -4
  3. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/_version.py +3 -3
  4. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26/structuretoolkit.egg-info}/PKG-INFO +5 -5
  5. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit.egg-info/requires.txt +4 -4
  6. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/LICENSE +0 -0
  7. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/MANIFEST.in +0 -0
  8. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/README.md +0 -0
  9. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/setup.cfg +0 -0
  10. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/setup.py +0 -0
  11. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/__init__.py +0 -0
  12. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/__init__.py +0 -0
  13. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/distance.py +0 -0
  14. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/dscribe.py +0 -0
  15. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/neighbors.py +0 -0
  16. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/phonopy.py +0 -0
  17. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/pyscal.py +0 -0
  18. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/snap.py +0 -0
  19. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/spatial.py +0 -0
  20. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/strain.py +0 -0
  21. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/analyse/symmetry.py +0 -0
  22. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/__init__.py +0 -0
  23. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/aimsgb.py +0 -0
  24. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/compound.py +0 -0
  25. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/mesh.py +0 -0
  26. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/random.py +0 -0
  27. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/sqs.py +0 -0
  28. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/build/surface.py +0 -0
  29. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/common/__init__.py +0 -0
  30. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/common/error.py +0 -0
  31. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/common/helper.py +0 -0
  32. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/common/phonopy.py +0 -0
  33. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/common/pymatgen.py +0 -0
  34. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/common/pyscal.py +0 -0
  35. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/visualize.py +0 -0
  36. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit.egg-info/SOURCES.txt +0 -0
  37. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit.egg-info/dependency_links.txt +0 -0
  38. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit.egg-info/top_level.txt +0 -0
  39. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_aimsgb.py +0 -0
  40. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_analyse.py +0 -0
  41. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_compound.py +0 -0
  42. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_dscribe.py +0 -0
  43. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_helpers.py +0 -0
  44. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_high_index_surface.py +0 -0
  45. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_mesh.py +0 -0
  46. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_neighbors.py +0 -0
  47. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_pymatgen.py +0 -0
  48. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_pyscal.py +0 -0
  49. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_pyxtal.py +0 -0
  50. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_snap.py +0 -0
  51. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_strain.py +0 -0
  52. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_symmetry.py +0 -0
  53. {structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/tests/test_visualize.py +0 -0
{structuretoolkit-0.0.24/structuretoolkit.egg-info → structuretoolkit-0.0.26}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: structuretoolkit
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- Version: 0.0.24
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+ Version: 0.0.26
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  Summary: build, analyse and visualise atomistic structures for materials science
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  Author-email: Jan Janssen <janssen@mpie.de>
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  License: BSD 3-Clause License
@@ -51,12 +51,12 @@ Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: ase<=3.23.0,>=3.20.1
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  Requires-Dist: numpy<=1.26.4,>=1.23.5
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- Requires-Dist: scipy<=1.13.1,>=1.9.3
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+ Requires-Dist: scipy<=1.14.0,>=1.9.3
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  Provides-Extra: dscribe
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  Requires-Dist: dscribe==2.1.1; extra == "dscribe"
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  Provides-Extra: grainboundary
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  Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == "grainboundary"
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- Requires-Dist: pymatgen<=2024.5.1,>=2022.2.1; extra == "grainboundary"
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+ Requires-Dist: pymatgen<=2024.6.10,>=2022.2.1; extra == "grainboundary"
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  Provides-Extra: pyscal
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  Requires-Dist: pyscal2==2.10.18; extra == "pyscal"
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  Provides-Extra: nglview
@@ -71,9 +71,9 @@ Provides-Extra: symmetry
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  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "symmetry"
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  Provides-Extra: surface
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  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "surface"
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- Requires-Dist: pymatgen<=2024.5.1,>=2022.2.1; extra == "surface"
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+ Requires-Dist: pymatgen<=2024.6.10,>=2022.2.1; extra == "surface"
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  Provides-Extra: phonopy
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- Requires-Dist: phonopy<=2.23.1,>=2.16.2; extra == "phonopy"
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+ Requires-Dist: phonopy<=2.24.3,>=2.16.2; extra == "phonopy"
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  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "phonopy"
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  Provides-Extra: pyxtal
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  Requires-Dist: pyxtal<=0.6.7,>=0.5.5; extra == "pyxtal"
{structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/pyproject.toml RENAMED
@@ -26,7 +26,7 @@ classifiers = [
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  dependencies = [
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  "ase>=3.20.1,<=3.23.0",
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  "numpy>=1.23.5,<=1.26.4",
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- "scipy>=1.9.3,<=1.13.1",
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+ "scipy>=1.9.3,<=1.14.0",
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  ]
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  dynamic = ["version"]
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@@ -39,7 +39,7 @@ Repository = "https://github.com/pyiron/structuretoolkit"
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  dscribe = ["dscribe==2.1.1"]
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  grainboundary = [
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  "aimsgb>=1.0.2,<=1.1.1",
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- "pymatgen>=2022.2.1,<=2024.5.1",
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+ "pymatgen>=2022.2.1,<=2024.6.10",
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  ]
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  pyscal = ["pyscal2==2.10.18"]
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  nglview = ["nglview>=2.7.7,<=3.1.2"]
@@ -49,10 +49,10 @@ clusters = ["scikit-learn==1.5.0"]
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  symmetry = ["spglib>=1.16.5,<=2.4.0"]
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  surface = [
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  "spglib>=1.16.5,<=2.4.0",
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- "pymatgen>=2022.2.1,<=2024.5.1",
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+ "pymatgen>=2022.2.1,<=2024.6.10",
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  ]
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  phonopy = [
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- "phonopy>=2.16.2,<=2.23.1",
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+ "phonopy>=2.16.2,<=2.24.3",
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  "spglib>=1.16.5,<=2.4.0",
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  ]
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  pyxtal = ["pyxtal>=0.5.5,<=0.6.7"]
{structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit/_version.py RENAMED
@@ -8,11 +8,11 @@ import json
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  version_json = '''
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  {
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- "date": "2024-06-01T10:40:49+0200",
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+ "date": "2024-06-25T10:24:48+0200",
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  "dirty": true,
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  "error": null,
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- "full-revisionid": "98e0e6ed7b5a6cc5955ec799033d84e7249325e8",
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- "version": "0.0.24"
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+ "full-revisionid": "ad534b234cdbd638aeea242cefa4077059fd2ed8",
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+ "version": "0.0.26"
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  }
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  ''' # END VERSION_JSON
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{structuretoolkit-0.0.24 → structuretoolkit-0.0.26/structuretoolkit.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: structuretoolkit
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- Version: 0.0.24
3
+ Version: 0.0.26
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  Summary: build, analyse and visualise atomistic structures for materials science
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  Author-email: Jan Janssen <janssen@mpie.de>
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  License: BSD 3-Clause License
@@ -51,12 +51,12 @@ Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: ase<=3.23.0,>=3.20.1
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  Requires-Dist: numpy<=1.26.4,>=1.23.5
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- Requires-Dist: scipy<=1.13.1,>=1.9.3
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+ Requires-Dist: scipy<=1.14.0,>=1.9.3
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  Provides-Extra: dscribe
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  Requires-Dist: dscribe==2.1.1; extra == "dscribe"
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  Provides-Extra: grainboundary
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  Requires-Dist: aimsgb<=1.1.1,>=1.0.2; extra == "grainboundary"
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- Requires-Dist: pymatgen<=2024.5.1,>=2022.2.1; extra == "grainboundary"
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+ Requires-Dist: pymatgen<=2024.6.10,>=2022.2.1; extra == "grainboundary"
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  Provides-Extra: pyscal
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  Requires-Dist: pyscal2==2.10.18; extra == "pyscal"
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  Provides-Extra: nglview
@@ -71,9 +71,9 @@ Provides-Extra: symmetry
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  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "symmetry"
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  Provides-Extra: surface
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  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "surface"
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- Requires-Dist: pymatgen<=2024.5.1,>=2022.2.1; extra == "surface"
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+ Requires-Dist: pymatgen<=2024.6.10,>=2022.2.1; extra == "surface"
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  Provides-Extra: phonopy
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- Requires-Dist: phonopy<=2.23.1,>=2.16.2; extra == "phonopy"
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+ Requires-Dist: phonopy<=2.24.3,>=2.16.2; extra == "phonopy"
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  Requires-Dist: spglib<=2.4.0,>=1.16.5; extra == "phonopy"
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  Provides-Extra: pyxtal
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  Requires-Dist: pyxtal<=0.6.7,>=0.5.5; extra == "pyxtal"
{structuretoolkit-0.0.24 → structuretoolkit-0.0.26}/structuretoolkit.egg-info/requires.txt RENAMED
@@ -1,6 +1,6 @@
1
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  ase<=3.23.0,>=3.20.1
2
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  numpy<=1.26.4,>=1.23.5
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- scipy<=1.13.1,>=1.9.3
3
+ scipy<=1.14.0,>=1.9.3
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  [clusters]
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  scikit-learn==1.5.0
@@ -10,7 +10,7 @@ dscribe==2.1.1
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  [grainboundary]
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  aimsgb<=1.1.1,>=1.0.2
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- pymatgen<=2024.5.1,>=2022.2.1
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+ pymatgen<=2024.6.10,>=2022.2.1
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  [matplotlib]
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  matplotlib==3.8.4
@@ -19,7 +19,7 @@ matplotlib==3.8.4
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  nglview<=3.1.2,>=2.7.7
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  [phonopy]
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- phonopy<=2.23.1,>=2.16.2
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+ phonopy<=2.24.3,>=2.16.2
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  spglib<=2.4.0,>=1.16.5
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  [plotly]
@@ -33,7 +33,7 @@ pyxtal<=0.6.7,>=0.5.5
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  [surface]
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  spglib<=2.4.0,>=1.16.5
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- pymatgen<=2024.5.1,>=2022.2.1
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+ pymatgen<=2024.6.10,>=2022.2.1
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  [symmetry]
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  spglib<=2.4.0,>=1.16.5