SMACT 2.7__tar.gz → 2.8__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 (61) hide show
  1. {smact-2.7/SMACT.egg-info → smact-2.8}/PKG-INFO +5 -6
  2. {smact-2.7 → smact-2.8}/README.md +1 -1
  3. {smact-2.7 → smact-2.8/SMACT.egg-info}/PKG-INFO +5 -6
  4. {smact-2.7 → smact-2.8}/SMACT.egg-info/requires.txt +2 -2
  5. {smact-2.7 → smact-2.8}/setup.py +5 -6
  6. {smact-2.7 → smact-2.8}/LICENSE +0 -0
  7. {smact-2.7 → smact-2.8}/MANIFEST.in +0 -0
  8. {smact-2.7 → smact-2.8}/SMACT.egg-info/SOURCES.txt +0 -0
  9. {smact-2.7 → smact-2.8}/SMACT.egg-info/dependency_links.txt +0 -0
  10. {smact-2.7 → smact-2.8}/SMACT.egg-info/not-zip-safe +0 -0
  11. {smact-2.7 → smact-2.8}/SMACT.egg-info/top_level.txt +0 -0
  12. {smact-2.7 → smact-2.8}/pyproject.toml +0 -0
  13. {smact-2.7 → smact-2.8}/setup.cfg +0 -0
  14. {smact-2.7 → smact-2.8}/smact/__init__.py +0 -0
  15. {smact-2.7 → smact-2.8}/smact/builder.py +0 -0
  16. {smact-2.7 → smact-2.8}/smact/data/Covalent_radii.csv +0 -0
  17. {smact-2.7 → smact-2.8}/smact/data/HHIs.txt +0 -0
  18. {smact-2.7 → smact-2.8}/smact/data/SSE.csv +0 -0
  19. {smact-2.7 → smact-2.8}/smact/data/SSE_2015.csv +0 -0
  20. {smact-2.7 → smact-2.8}/smact/data/SSE_Pauling.csv +0 -0
  21. {smact-2.7 → smact-2.8}/smact/data/element_data.txt +0 -0
  22. {smact-2.7 → smact-2.8}/smact/data/element_valence_modified.csv +0 -0
  23. {smact-2.7 → smact-2.8}/smact/data/ionic_radii.csv +0 -0
  24. {smact-2.7 → smact-2.8}/smact/data/magpie.csv +0 -0
  25. {smact-2.7 → smact-2.8}/smact/data/ordered_periodic.txt +0 -0
  26. {smact-2.7 → smact-2.8}/smact/data/oxidation_state_probability_table.json +0 -0
  27. {smact-2.7 → smact-2.8}/smact/data/oxidation_states.txt +0 -0
  28. {smact-2.7 → smact-2.8}/smact/data/oxidation_states_SP.txt +0 -0
  29. {smact-2.7 → smact-2.8}/smact/data/oxidation_states_icsd.txt +0 -0
  30. {smact-2.7 → smact-2.8}/smact/data/oxidation_states_pmg.txt +0 -0
  31. {smact-2.7 → smact-2.8}/smact/data/oxidation_states_wiki.txt +0 -0
  32. {smact-2.7 → smact-2.8}/smact/data/oxidationstates.data +0 -0
  33. {smact-2.7 → smact-2.8}/smact/data/shannon_radii.csv +0 -0
  34. {smact-2.7 → smact-2.8}/smact/data/shannon_radii_ML_extended.csv +0 -0
  35. {smact-2.7 → smact-2.8}/smact/data/solid_properties.txt +0 -0
  36. {smact-2.7 → smact-2.8}/smact/data/solid_properties.xlsx +0 -0
  37. {smact-2.7 → smact-2.8}/smact/data/species_rep/skipspecies_20221028_319ion_dim200_cosine_similarity.json +0 -0
  38. {smact-2.7 → smact-2.8}/smact/data_loader.py +0 -0
  39. {smact-2.7 → smact-2.8}/smact/distorter.py +0 -0
  40. {smact-2.7 → smact-2.8}/smact/dopant_prediction/__init__.py +0 -0
  41. {smact-2.7 → smact-2.8}/smact/dopant_prediction/doper.py +0 -0
  42. {smact-2.7 → smact-2.8}/smact/lattice.py +0 -0
  43. {smact-2.7 → smact-2.8}/smact/lattice_parameters.py +0 -0
  44. {smact-2.7 → smact-2.8}/smact/mainpage.py +0 -0
  45. {smact-2.7 → smact-2.8}/smact/oxidation_states.py +0 -0
  46. {smact-2.7 → smact-2.8}/smact/properties.py +0 -0
  47. {smact-2.7 → smact-2.8}/smact/screening.py +0 -0
  48. {smact-2.7 → smact-2.8}/smact/structure_prediction/__init__.py +0 -0
  49. {smact-2.7 → smact-2.8}/smact/structure_prediction/database.py +0 -0
  50. {smact-2.7 → smact-2.8}/smact/structure_prediction/mutation.py +0 -0
  51. {smact-2.7 → smact-2.8}/smact/structure_prediction/prediction.py +0 -0
  52. {smact-2.7 → smact-2.8}/smact/structure_prediction/probability_models.py +0 -0
  53. {smact-2.7 → smact-2.8}/smact/structure_prediction/structure.py +0 -0
  54. {smact-2.7 → smact-2.8}/smact/structure_prediction/utilities.py +0 -0
  55. {smact-2.7 → smact-2.8}/smact/tests/__init__.py +0 -0
  56. {smact-2.7 → smact-2.8}/smact/tests/test_core.py +0 -0
  57. {smact-2.7 → smact-2.8}/smact/tests/test_doper.py +0 -0
  58. {smact-2.7 → smact-2.8}/smact/tests/test_structure.py +0 -0
  59. {smact-2.7 → smact-2.8}/smact/tests/test_utils.py +0 -0
  60. {smact-2.7 → smact-2.8}/smact/utils/__init__.py +0 -0
  61. {smact-2.7 → smact-2.8}/smact/utils/composition.py +0 -0
{smact-2.7/SMACT.egg-info → smact-2.8}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SMACT
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- Version: 2.7
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+ Version: 2.8
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  Summary: Semiconducting Materials by Analogy and Chemical Theory
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  Home-page: https://github.com/WMD-group/SMACT
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  Author: The SMACT Developers
@@ -9,7 +9,6 @@ Maintainer: Anthony O. Onwuli
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  Maintainer-email: anthony.onwuli16@imperial.ac.uk
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  License: MIT
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  Classifier: Programming Language :: Python :: 3
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- Classifier: Programming Language :: Python :: 3.9
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  Classifier: Programming Language :: Python :: 3.10
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  Classifier: Programming Language :: Python :: 3.11
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  Classifier: Programming Language :: Python :: 3.12
@@ -19,13 +18,13 @@ Classifier: Operating System :: OS Independent
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  Classifier: License :: OSI Approved :: MIT License
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  Classifier: Topic :: Scientific/Engineering
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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- Requires-Python: >=3.9
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+ Requires-Python: >=3.10
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: scipy
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- Requires-Dist: numpy<2
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+ Requires-Dist: numpy
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  Requires-Dist: spglib
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- Requires-Dist: pymatgen<2024.8.8,>=2024.2.20
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+ Requires-Dist: pymatgen>=2024.2.20
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  Requires-Dist: ase
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  Requires-Dist: pandas
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  Requires-Dist: pathos
@@ -113,7 +112,7 @@ List of modules
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  Requirements
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  ------------
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- The main language is Python 3 and has been tested using Python 3.9+.
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+ The main language is Python 3 and has been tested using Python 3.10+.
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  Basic requirements are Numpy and Scipy.
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  The [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase) (ASE), [spglib](http://atztogo.github.io/spglib), and [pymatgen](https://pymatgen.org) are also required for many components.
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{smact-2.7 → smact-2.8}/README.md RENAMED
@@ -80,7 +80,7 @@ List of modules
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  Requirements
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  ------------
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- The main language is Python 3 and has been tested using Python 3.9+.
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+ The main language is Python 3 and has been tested using Python 3.10+.
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  Basic requirements are Numpy and Scipy.
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  The [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase) (ASE), [spglib](http://atztogo.github.io/spglib), and [pymatgen](https://pymatgen.org) are also required for many components.
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{smact-2.7 → smact-2.8/SMACT.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SMACT
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- Version: 2.7
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+ Version: 2.8
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  Summary: Semiconducting Materials by Analogy and Chemical Theory
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  Home-page: https://github.com/WMD-group/SMACT
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  Author: The SMACT Developers
@@ -9,7 +9,6 @@ Maintainer: Anthony O. Onwuli
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  Maintainer-email: anthony.onwuli16@imperial.ac.uk
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  License: MIT
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  Classifier: Programming Language :: Python :: 3
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- Classifier: Programming Language :: Python :: 3.9
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  Classifier: Programming Language :: Python :: 3.10
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  Classifier: Programming Language :: Python :: 3.11
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  Classifier: Programming Language :: Python :: 3.12
@@ -19,13 +18,13 @@ Classifier: Operating System :: OS Independent
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  Classifier: License :: OSI Approved :: MIT License
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  Classifier: Topic :: Scientific/Engineering
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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- Requires-Python: >=3.9
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+ Requires-Python: >=3.10
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  Description-Content-Type: text/markdown
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  License-File: LICENSE
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  Requires-Dist: scipy
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- Requires-Dist: numpy<2
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+ Requires-Dist: numpy
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  Requires-Dist: spglib
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- Requires-Dist: pymatgen<2024.8.8,>=2024.2.20
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+ Requires-Dist: pymatgen>=2024.2.20
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  Requires-Dist: ase
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  Requires-Dist: pandas
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  Requires-Dist: pathos
@@ -113,7 +112,7 @@ List of modules
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  Requirements
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  ------------
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- The main language is Python 3 and has been tested using Python 3.9+.
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+ The main language is Python 3 and has been tested using Python 3.10+.
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  Basic requirements are Numpy and Scipy.
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  The [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase) (ASE), [spglib](http://atztogo.github.io/spglib), and [pymatgen](https://pymatgen.org) are also required for many components.
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{smact-2.7 → smact-2.8}/SMACT.egg-info/requires.txt RENAMED
@@ -1,7 +1,7 @@
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  scipy
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- numpy<2
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+ numpy
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  spglib
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- pymatgen<2024.8.8,>=2024.2.20
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+ pymatgen>=2024.2.20
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  ase
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  pandas
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  pathos
{smact-2.7 → smact-2.8}/setup.py RENAMED
@@ -5,10 +5,10 @@ __author_email__ = "a.walsh@imperial.ac.uk"
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  __copyright__ = (
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  "Copyright Daniel W. Davies, Adam J. Jackson, Keith T. Butler (2019)"
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  )
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- __version__ = "2.7"
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+ __version__ = "2.8"
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  __maintainer__ = "Anthony O. Onwuli"
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  __maintainer_email__ = "anthony.onwuli16@imperial.ac.uk"
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- __date__ = "August 30 2024"
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+ __date__ = "September 26 2024"
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  import os
@@ -52,9 +52,9 @@ if __name__ == "__main__":
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  test_suite="smact.tests.test",
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  install_requires=[
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  "scipy",
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- "numpy<2",
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+ "numpy",
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  "spglib",
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- "pymatgen>=2024.2.20,<2024.8.8",
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+ "pymatgen>=2024.2.20",
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  "ase",
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  "pandas",
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  "pathos",
@@ -62,7 +62,6 @@ if __name__ == "__main__":
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  ],
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  classifiers=[
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  "Programming Language :: Python :: 3",
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- "Programming Language :: Python :: 3.9",
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  "Programming Language :: Python :: 3.10",
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  "Programming Language :: Python :: 3.11",
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  "Programming Language :: Python :: 3.12",
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  "Topic :: Scientific/Engineering",
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  "Topic :: Scientific/Engineering :: Chemistry",
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  ],
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- python_requires=">=3.9",
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+ python_requires=">=3.10",
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  )
{smact-2.7 → smact-2.8}/LICENSE RENAMED
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{smact-2.7 → smact-2.8}/MANIFEST.in RENAMED
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{smact-2.7 → smact-2.8}/SMACT.egg-info/SOURCES.txt RENAMED
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{smact-2.7 → smact-2.8}/SMACT.egg-info/not-zip-safe RENAMED
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{smact-2.7 → smact-2.8}/SMACT.egg-info/top_level.txt RENAMED
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{smact-2.7 → smact-2.8}/pyproject.toml RENAMED
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{smact-2.7 → smact-2.8}/setup.cfg RENAMED
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{smact-2.7 → smact-2.8}/smact/__init__.py RENAMED
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{smact-2.7 → smact-2.8}/smact/builder.py RENAMED
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{smact-2.7 → smact-2.8}/smact/data/Covalent_radii.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/HHIs.txt RENAMED
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{smact-2.7 → smact-2.8}/smact/data/SSE.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/SSE_2015.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/SSE_Pauling.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/element_data.txt RENAMED
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{smact-2.7 → smact-2.8}/smact/data/ionic_radii.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/magpie.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/ordered_periodic.txt RENAMED
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{smact-2.7 → smact-2.8}/smact/data/oxidation_states.txt RENAMED
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{smact-2.7 → smact-2.8}/smact/data/oxidationstates.data RENAMED
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{smact-2.7 → smact-2.8}/smact/data/shannon_radii.csv RENAMED
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{smact-2.7 → smact-2.8}/smact/data/solid_properties.txt RENAMED
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{smact-2.7 → smact-2.8}/smact/data_loader.py RENAMED
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{smact-2.7 → smact-2.8}/smact/distorter.py RENAMED
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{smact-2.7 → smact-2.8}/smact/lattice.py RENAMED
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{smact-2.7 → smact-2.8}/smact/lattice_parameters.py RENAMED
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{smact-2.7 → smact-2.8}/smact/mainpage.py RENAMED
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{smact-2.7 → smact-2.8}/smact/oxidation_states.py RENAMED
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{smact-2.7 → smact-2.8}/smact/properties.py RENAMED
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{smact-2.7 → smact-2.8}/smact/screening.py RENAMED
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{smact-2.7 → smact-2.8}/smact/tests/__init__.py RENAMED
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{smact-2.7 → smact-2.8}/smact/tests/test_core.py RENAMED
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{smact-2.7 → smact-2.8}/smact/tests/test_doper.py RENAMED
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{smact-2.7 → smact-2.8}/smact/tests/test_structure.py RENAMED
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{smact-2.7 → smact-2.8}/smact/tests/test_utils.py RENAMED
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{smact-2.7 → smact-2.8}/smact/utils/__init__.py RENAMED
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{smact-2.7 → smact-2.8}/smact/utils/composition.py RENAMED
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