structuretoolkit 0.0.14__tar.gz → 0.0.16__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 (46) hide show
  1. {structuretoolkit-0.0.14/structuretoolkit.egg-info → structuretoolkit-0.0.16}/PKG-INFO +9 -8
  2. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/pyproject.toml +8 -8
  3. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/_version.py +3 -3
  4. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16/structuretoolkit.egg-info}/PKG-INFO +9 -8
  5. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit.egg-info/requires.txt +9 -7
  6. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/LICENSE +0 -0
  7. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/MANIFEST.in +0 -0
  8. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/README.md +0 -0
  9. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/setup.cfg +0 -0
  10. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/setup.py +0 -0
  11. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/__init__.py +0 -0
  12. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/__init__.py +0 -0
  13. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/distance.py +0 -0
  14. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/neighbors.py +0 -0
  15. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/phonopy.py +0 -0
  16. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/pyscal.py +0 -0
  17. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/spatial.py +0 -0
  18. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/strain.py +0 -0
  19. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/analyse/symmetry.py +0 -0
  20. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/build/__init__.py +0 -0
  21. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/build/aimsgb.py +0 -0
  22. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/build/compound.py +0 -0
  23. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/build/random.py +0 -0
  24. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/build/sqs.py +0 -0
  25. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/build/surface.py +0 -0
  26. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/common/__init__.py +0 -0
  27. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/common/error.py +0 -0
  28. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/common/helper.py +0 -0
  29. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/common/phonopy.py +0 -0
  30. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/common/pymatgen.py +0 -0
  31. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/common/pyscal.py +0 -0
  32. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit/visualize.py +0 -0
  33. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit.egg-info/SOURCES.txt +0 -0
  34. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit.egg-info/dependency_links.txt +0 -0
  35. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit.egg-info/top_level.txt +0 -0
  36. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_aimsgb.py +0 -0
  37. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_analyse.py +0 -0
  38. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_compound.py +0 -0
  39. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_high_index_surface.py +0 -0
  40. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_neighbors.py +0 -0
  41. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_pymatgen.py +0 -0
  42. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_pyscal.py +0 -0
  43. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_pyxtal.py +0 -0
  44. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_strain.py +0 -0
  45. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_symmetry.py +0 -0
  46. {structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/tests/test_visualize.py +0 -0
{structuretoolkit-0.0.14/structuretoolkit.egg-info → structuretoolkit-0.0.16}/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: 0.0.14
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+ Version: 0.0.16
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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
@@ -50,28 +50,29 @@ Requires-Python: >=3.8
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: ase<=3.22.1,>=3.20.1
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- Requires-Dist: matplotlib==3.8.2
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  Requires-Dist: numpy<=1.26.2,>=1.23.5
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  Requires-Dist: scipy<=1.11.4,>=1.9.3
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  Provides-Extra: grainboundary
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  Requires-Dist: aimsgb<=1.1.0,>=1.0.2; extra == "grainboundary"
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- Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "grainboundary"
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+ Requires-Dist: pymatgen<=2023.12.18,>=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
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  Requires-Dist: nglview<=3.0.8,>=2.7.7; extra == "nglview"
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+ Provides-Extra: matplotlib
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+ Requires-Dist: matplotlib==3.8.2; extra == "matplotlib"
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  Provides-Extra: plotly
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  Requires-Dist: plotly<=5.18.0,>=4.14.3; extra == "plotly"
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  Provides-Extra: clusters
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  Requires-Dist: scikit-learn==1.3.2; extra == "clusters"
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  Provides-Extra: symmetry
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- Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "symmetry"
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+ Requires-Dist: spglib<=2.2.0,>=1.16.5; extra == "symmetry"
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  Provides-Extra: surface
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- Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "surface"
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- Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "surface"
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+ Requires-Dist: spglib<=2.2.0,>=1.16.5; extra == "surface"
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+ Requires-Dist: pymatgen<=2023.12.18,>=2022.2.1; extra == "surface"
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  Provides-Extra: phonopy
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- Requires-Dist: phonopy<=2.20.0,>=2.16.2; extra == "phonopy"
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- Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "phonopy"
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+ Requires-Dist: phonopy<=2.21.0,>=2.16.2; extra == "phonopy"
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+ Requires-Dist: spglib<=2.2.0,>=1.16.5; extra == "phonopy"
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  Provides-Extra: pyxtal
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  Requires-Dist: pyxtal<=0.6.1,>=0.5.5; extra == "pyxtal"
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{structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/pyproject.toml RENAMED
@@ -1,5 +1,5 @@
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  [build-system]
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- requires = ["ase", "matplotlib", "numpy", "setuptools", "scipy", "versioneer[toml]==0.29"]
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+ requires = ["ase", "numpy", "setuptools", "scipy", "versioneer[toml]==0.29"]
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  build-backend = "setuptools.build_meta"
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  [project]
@@ -25,7 +25,6 @@ classifiers = [
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  ]
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  dependencies = [
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  "ase>=3.20.1,<=3.22.1",
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- "matplotlib==3.8.2",
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  "numpy>=1.23.5,<=1.26.2",
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  "scipy>=1.9.3,<=1.11.4",
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  ]
@@ -39,20 +38,21 @@ Repository = "https://github.com/pyiron/structuretoolkit"
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  [project.optional-dependencies]
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  grainboundary = [
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  "aimsgb>=1.0.2,<=1.1.0",
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- "pymatgen>=2022.2.1,<=2023.11.12",
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+ "pymatgen>=2022.2.1,<=2023.12.18",
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  ]
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  pyscal = ["pyscal2==2.10.18"]
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  nglview = ["nglview>=2.7.7,<=3.0.8"]
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+ matplotlib = ["matplotlib==3.8.2"]
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  plotly = ["plotly>=4.14.3,<=5.18.0"]
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  clusters = ["scikit-learn==1.3.2"]
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- symmetry = ["spglib>=1.16.5,<=2.1.0"]
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+ symmetry = ["spglib>=1.16.5,<=2.2.0"]
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  surface = [
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- "spglib>=1.16.5,<=2.1.0",
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- "pymatgen>=2022.2.1,<=2023.11.12",
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+ "spglib>=1.16.5,<=2.2.0",
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+ "pymatgen>=2022.2.1,<=2023.12.18",
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  ]
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  phonopy = [
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- "phonopy>=2.16.2,<=2.20.0",
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- "spglib>=1.16.5,<=2.1.0",
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+ "phonopy>=2.16.2,<=2.21.0",
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+ "spglib>=1.16.5,<=2.2.0",
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  ]
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  pyxtal = ["pyxtal>=0.5.5,<=0.6.1"]
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{structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/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": "2023-11-26T23:00:57+0100",
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+ "date": "2023-12-25T18:34:15+0100",
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  "dirty": true,
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  "error": null,
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- "full-revisionid": "985776e9464b45fc318cddad01f767eb3a308f2f",
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- "version": "0.0.14"
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+ "full-revisionid": "7481449aeb2c4d46f47dafd9cd563e50755a1920",
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+ "version": "0.0.16"
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  }
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  ''' # END VERSION_JSON
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{structuretoolkit-0.0.14 → structuretoolkit-0.0.16/structuretoolkit.egg-info}/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: 0.0.14
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+ Version: 0.0.16
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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
@@ -50,28 +50,29 @@ Requires-Python: >=3.8
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: ase<=3.22.1,>=3.20.1
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- Requires-Dist: matplotlib==3.8.2
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  Requires-Dist: numpy<=1.26.2,>=1.23.5
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  Requires-Dist: scipy<=1.11.4,>=1.9.3
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  Provides-Extra: grainboundary
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  Requires-Dist: aimsgb<=1.1.0,>=1.0.2; extra == "grainboundary"
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- Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "grainboundary"
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+ Requires-Dist: pymatgen<=2023.12.18,>=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
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  Requires-Dist: nglview<=3.0.8,>=2.7.7; extra == "nglview"
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+ Provides-Extra: matplotlib
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+ Requires-Dist: matplotlib==3.8.2; extra == "matplotlib"
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  Provides-Extra: plotly
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  Requires-Dist: plotly<=5.18.0,>=4.14.3; extra == "plotly"
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  Provides-Extra: clusters
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  Requires-Dist: scikit-learn==1.3.2; extra == "clusters"
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  Provides-Extra: symmetry
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- Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "symmetry"
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+ Requires-Dist: spglib<=2.2.0,>=1.16.5; extra == "symmetry"
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  Provides-Extra: surface
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- Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "surface"
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- Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "surface"
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+ Requires-Dist: spglib<=2.2.0,>=1.16.5; extra == "surface"
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+ Requires-Dist: pymatgen<=2023.12.18,>=2022.2.1; extra == "surface"
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  Provides-Extra: phonopy
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- Requires-Dist: phonopy<=2.20.0,>=2.16.2; extra == "phonopy"
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- Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "phonopy"
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+ Requires-Dist: phonopy<=2.21.0,>=2.16.2; extra == "phonopy"
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+ Requires-Dist: spglib<=2.2.0,>=1.16.5; extra == "phonopy"
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  Provides-Extra: pyxtal
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  Requires-Dist: pyxtal<=0.6.1,>=0.5.5; extra == "pyxtal"
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{structuretoolkit-0.0.14 → structuretoolkit-0.0.16}/structuretoolkit.egg-info/requires.txt RENAMED
@@ -1,5 +1,4 @@
1
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  ase<=3.22.1,>=3.20.1
2
- matplotlib==3.8.2
3
2
  numpy<=1.26.2,>=1.23.5
4
3
  scipy<=1.11.4,>=1.9.3
5
4
 
@@ -8,14 +7,17 @@ scikit-learn==1.3.2
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7
 
9
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  [grainboundary]
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  aimsgb<=1.1.0,>=1.0.2
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- pymatgen<=2023.11.12,>=2022.2.1
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+ pymatgen<=2023.12.18,>=2022.2.1
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+
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+ [matplotlib]
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+ matplotlib==3.8.2
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  [nglview]
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  nglview<=3.0.8,>=2.7.7
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  [phonopy]
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- phonopy<=2.20.0,>=2.16.2
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- spglib<=2.1.0,>=1.16.5
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+ phonopy<=2.21.0,>=2.16.2
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+ spglib<=2.2.0,>=1.16.5
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  [plotly]
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  plotly<=5.18.0,>=4.14.3
@@ -27,8 +29,8 @@ pyscal2==2.10.18
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  pyxtal<=0.6.1,>=0.5.5
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  [surface]
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- spglib<=2.1.0,>=1.16.5
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- pymatgen<=2023.11.12,>=2022.2.1
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+ spglib<=2.2.0,>=1.16.5
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+ pymatgen<=2023.12.18,>=2022.2.1
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  [symmetry]
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- spglib<=2.1.0,>=1.16.5
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+ spglib<=2.2.0,>=1.16.5