SMACT 3.0__tar.gz → 3.0.1__tar.gz

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Files changed (68) hide show
  1. {smact-3.0/SMACT.egg-info → smact-3.0.1}/PKG-INFO +2 -3
  2. {smact-3.0 → smact-3.0.1/SMACT.egg-info}/PKG-INFO +2 -3
  3. {smact-3.0 → smact-3.0.1}/SMACT.egg-info/SOURCES.txt +2 -0
  4. {smact-3.0 → smact-3.0.1}/SMACT.egg-info/requires.txt +1 -2
  5. {smact-3.0 → smact-3.0.1}/pyproject.toml +2 -3
  6. smact-3.0.1/smact/data/species_rep/ion_embedding_M3GNet-MP-2023.11.1-oxi-Eform_cosine_similarity.json +66051 -0
  7. smact-3.0.1/smact/data/species_rep/ion_embedding_M3GNet-MP-2023.11.1-oxi-band_gap_cosine_similarity.json +65538 -0
  8. {smact-3.0 → smact-3.0.1}/smact/dopant_prediction/doper.py +64 -121
  9. {smact-3.0 → smact-3.0.1}/smact/tests/test_doper.py +10 -0
  10. {smact-3.0 → smact-3.0.1}/LICENSE +0 -0
  11. {smact-3.0 → smact-3.0.1}/MANIFEST.in +0 -0
  12. {smact-3.0 → smact-3.0.1}/README.md +0 -0
  13. {smact-3.0 → smact-3.0.1}/SMACT.egg-info/dependency_links.txt +0 -0
  14. {smact-3.0 → smact-3.0.1}/SMACT.egg-info/not-zip-safe +0 -0
  15. {smact-3.0 → smact-3.0.1}/SMACT.egg-info/top_level.txt +0 -0
  16. {smact-3.0 → smact-3.0.1}/setup.cfg +0 -0
  17. {smact-3.0 → smact-3.0.1}/setup.py +0 -0
  18. {smact-3.0 → smact-3.0.1}/smact/__init__.py +0 -0
  19. {smact-3.0 → smact-3.0.1}/smact/builder.py +0 -0
  20. {smact-3.0 → smact-3.0.1}/smact/data/Covalent_radii.csv +0 -0
  21. {smact-3.0 → smact-3.0.1}/smact/data/SSE.csv +0 -0
  22. {smact-3.0 → smact-3.0.1}/smact/data/SSE_2015.csv +0 -0
  23. {smact-3.0 → smact-3.0.1}/smact/data/SSE_Pauling.csv +0 -0
  24. {smact-3.0 → smact-3.0.1}/smact/data/element_data.txt +0 -0
  25. {smact-3.0 → smact-3.0.1}/smact/data/element_valence_modified.csv +0 -0
  26. {smact-3.0 → smact-3.0.1}/smact/data/hhi.txt +0 -0
  27. {smact-3.0 → smact-3.0.1}/smact/data/ionic_radii.csv +0 -0
  28. {smact-3.0 → smact-3.0.1}/smact/data/magpie.csv +0 -0
  29. {smact-3.0 → smact-3.0.1}/smact/data/ordered_periodic.txt +0 -0
  30. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_state_probability_table.json +0 -0
  31. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states.txt +0 -0
  32. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_SP.txt +0 -0
  33. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_icsd.txt +0 -0
  34. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_icsd24_common.txt +0 -0
  35. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_icsd24_counts.json +0 -0
  36. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_icsd24_filtered.txt +0 -0
  37. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_icsd24_raw.txt +0 -0
  38. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_pmg.txt +0 -0
  39. {smact-3.0 → smact-3.0.1}/smact/data/oxidation_states_wiki.txt +0 -0
  40. {smact-3.0 → smact-3.0.1}/smact/data/shannon_radii.csv +0 -0
  41. {smact-3.0 → smact-3.0.1}/smact/data/shannon_radii_ML_extended.csv +0 -0
  42. {smact-3.0 → smact-3.0.1}/smact/data/solid_properties.txt +0 -0
  43. {smact-3.0 → smact-3.0.1}/smact/data/solid_properties.xlsx +0 -0
  44. {smact-3.0 → smact-3.0.1}/smact/data/species_rep/skipspecies_20221028_319ion_dim200_cosine_similarity.json +0 -0
  45. {smact-3.0 → smact-3.0.1}/smact/data_loader.py +0 -0
  46. {smact-3.0 → smact-3.0.1}/smact/distorter.py +0 -0
  47. {smact-3.0 → smact-3.0.1}/smact/dopant_prediction/__init__.py +0 -0
  48. {smact-3.0 → smact-3.0.1}/smact/lattice.py +0 -0
  49. {smact-3.0 → smact-3.0.1}/smact/lattice_parameters.py +0 -0
  50. {smact-3.0 → smact-3.0.1}/smact/mainpage.py +0 -0
  51. {smact-3.0 → smact-3.0.1}/smact/oxidation_states.py +0 -0
  52. {smact-3.0 → smact-3.0.1}/smact/properties.py +0 -0
  53. {smact-3.0 → smact-3.0.1}/smact/screening.py +0 -0
  54. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/__init__.py +0 -0
  55. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/database.py +0 -0
  56. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/mutation.py +0 -0
  57. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/prediction.py +0 -0
  58. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/probability_models.py +0 -0
  59. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/structure.py +0 -0
  60. {smact-3.0 → smact-3.0.1}/smact/structure_prediction/utilities.py +0 -0
  61. {smact-3.0 → smact-3.0.1}/smact/tests/__init__.py +0 -0
  62. {smact-3.0 → smact-3.0.1}/smact/tests/test_core.py +0 -0
  63. {smact-3.0 → smact-3.0.1}/smact/tests/test_structure.py +0 -0
  64. {smact-3.0 → smact-3.0.1}/smact/tests/test_utils.py +0 -0
  65. {smact-3.0 → smact-3.0.1}/smact/utils/__init__.py +0 -0
  66. {smact-3.0 → smact-3.0.1}/smact/utils/band_gap_simple.py +0 -0
  67. {smact-3.0 → smact-3.0.1}/smact/utils/composition.py +0 -0
  68. {smact-3.0 → smact-3.0.1}/smact/utils/oxidation.py +0 -0
{smact-3.0/SMACT.egg-info → smact-3.0.1}/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: 3.0
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+ Version: 3.0.1
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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
@@ -71,10 +71,9 @@ Requires-Dist: pymatviz>=0.14; extra == "optional"
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  Requires-Dist: seaborn>=0.13.2; extra == "optional"
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  Requires-Dist: pymatgen>=2024.2.20; extra == "optional"
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  Requires-Dist: matminer>=0.9.2; extra == "optional"
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- Requires-Dist: umap-learn>=0.5.3; extra == "optional"
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  Requires-Dist: kaleido>=0.2.1; extra == "optional"
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  Requires-Dist: ase>=3.22.0; extra == "optional"
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- Requires-Dist: numpy; extra == "optional"
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+ Requires-Dist: llvmlite>=0.40; extra == "optional"
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  Requires-Dist: ElementEmbeddings>=0.4; extra == "optional"
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  Requires-Dist: dash>=2.18.2; extra == "optional"
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  Provides-Extra: strict
{smact-3.0 → smact-3.0.1/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: 3.0
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+ Version: 3.0.1
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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
@@ -71,10 +71,9 @@ Requires-Dist: pymatviz>=0.14; extra == "optional"
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  Requires-Dist: seaborn>=0.13.2; extra == "optional"
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  Requires-Dist: pymatgen>=2024.2.20; extra == "optional"
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  Requires-Dist: matminer>=0.9.2; extra == "optional"
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- Requires-Dist: umap-learn>=0.5.3; extra == "optional"
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  Requires-Dist: kaleido>=0.2.1; extra == "optional"
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  Requires-Dist: ase>=3.22.0; extra == "optional"
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- Requires-Dist: numpy; extra == "optional"
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+ Requires-Dist: llvmlite>=0.40; extra == "optional"
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  Requires-Dist: ElementEmbeddings>=0.4; extra == "optional"
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  Requires-Dist: dash>=2.18.2; extra == "optional"
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  Provides-Extra: strict
{smact-3.0 → smact-3.0.1}/SMACT.egg-info/SOURCES.txt RENAMED
@@ -43,6 +43,8 @@ smact/data/shannon_radii.csv
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  smact/data/shannon_radii_ML_extended.csv
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  smact/data/solid_properties.txt
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  smact/data/solid_properties.xlsx
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+ smact/data/species_rep/ion_embedding_M3GNet-MP-2023.11.1-oxi-Eform_cosine_similarity.json
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+ smact/data/species_rep/ion_embedding_M3GNet-MP-2023.11.1-oxi-band_gap_cosine_similarity.json
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  smact/data/species_rep/skipspecies_20221028_319ion_dim200_cosine_similarity.json
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  smact/dopant_prediction/__init__.py
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  smact/dopant_prediction/doper.py
{smact-3.0 → smact-3.0.1}/SMACT.egg-info/requires.txt RENAMED
@@ -44,10 +44,9 @@ pymatviz>=0.14
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  seaborn>=0.13.2
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  pymatgen>=2024.2.20
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  matminer>=0.9.2
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- umap-learn>=0.5.3
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  kaleido>=0.2.1
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  ase>=3.22.0
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- numpy
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+ llvmlite>=0.40
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  ElementEmbeddings>=0.4
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  dash>=2.18.2
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{smact-3.0 → smact-3.0.1}/pyproject.toml RENAMED
@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "SMACT"
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- version = "3.0"
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+ version = "3.0.1"
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  description = "Semiconducting Materials by Analogy and Chemical Theory"
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  readme = "README.md"
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  authors = [
@@ -99,10 +99,9 @@ optional = [
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  "seaborn>=0.13.2",
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  "pymatgen>=2024.2.20",
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  "matminer>=0.9.2",
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- "umap-learn>=0.5.3",
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  "kaleido>=0.2.1",
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  "ase>=3.22.0",
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- "numpy",
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+ "llvmlite>=0.40",
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  "ElementEmbeddings>=0.4",
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  "dash>=2.18.2",
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