SMACT 3.0.1__tar.gz → 3.2.0__tar.gz

{smact-3.0.1/SMACT.egg-info → smact-3.2.0}/PKG-INFO

@@ -1,13 +1,10 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: SMACT
-Version: 3.0.1
+Version: 3.2.0
 Summary: Semiconducting Materials by Analogy and Chemical Theory
-Home-page: https://github.com/WMD-group/SMACT
-Author: The SMACT Developers
 Author-email: The SMACT Developers <a.walsh@imperial.ac.uk>
-Maintainer: Anthony O. Onwuli
 Maintainer-email: "Anthony O. Onwuli" <anthony.onwuli16@imperial.ac.uk>
-License: MIT
+License-Expression: MIT
 Project-URL: Homepage, https://github.com/WMD-group/SMACT
 Project-URL: Documentation, https://smact.readthedocs.io/en/latest/
 Project-URL: Repository, https://github.com/WMD-group/SMACT
@@ -16,24 +13,25 @@ Project-URL: Pypi, https://pypi.org/project/SMACT/
 Keywords: python,machine-learning,computational-chemistry,materials-science,materials-informatics,materials-screening,materials-design,materials
 Classifier: Development Status :: 5 - Production/Stable
 Classifier: Intended Audience :: Science/Research
-Classifier: License :: OSI Approved :: MIT License
 Classifier: Operating System :: OS Independent
 Classifier: Programming Language :: Python :: 3
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: >=3.10
+Requires-Python: <3.14,>=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: ase
 Requires-Dist: numpy<3
+Requires-Dist: pandarallel[optional]>=1.6.5
 Requires-Dist: pandas
 Requires-Dist: pathos
 Requires-Dist: pymatgen>=2024.2.20
 Requires-Dist: scipy
-Requires-Dist: spglib
+Requires-Dist: spglib>=2.6.0
 Requires-Dist: typing-extensions
 Provides-Extra: dev
 Requires-Dist: pytest; extra == "dev"
@@ -50,25 +48,27 @@ Requires-Dist: readthedocs-sphinx-search==0.3.2; extra == "docs"
 Requires-Dist: sphinx-book-theme==1.1.3; extra == "docs"
 Requires-Dist: myst-nb==1.1.2; extra == "docs"
 Provides-Extra: mp
-Requires-Dist: mp-api; extra == "mp"
+Requires-Dist: mp-api>=0.45.3; extra == "mp"
 Provides-Extra: crystal-space
-Requires-Dist: mp-api; extra == "crystal-space"
-Requires-Dist: ElementEmbeddings; extra == "crystal-space"
-Requires-Dist: umap-learn==0.5.3; extra == "crystal-space"
-Requires-Dist: kaleido; extra == "crystal-space"
-Requires-Dist: pydantic<2.10.0; extra == "crystal-space"
+Requires-Dist: smact[mp]; extra == "crystal-space"
+Requires-Dist: ElementEmbeddings>=0.4; extra == "crystal-space"
+Requires-Dist: umap-learn==0.5.7; extra == "crystal-space"
+Requires-Dist: kaleido>=0.2.1; extra == "crystal-space"
 Provides-Extra: featurisers
 Requires-Dist: matminer; extra == "featurisers"
 Requires-Dist: ElementEmbeddings; extra == "featurisers"
 Provides-Extra: visualisation
-Requires-Dist: seaborn; extra == "visualisation"
-Requires-Dist: pymatviz; extra == "visualisation"
-Requires-Dist: dash; extra == "visualisation"
+Requires-Dist: seaborn>=0.13.2; extra == "visualisation"
+Requires-Dist: pymatviz>=0.15; extra == "visualisation"
+Requires-Dist: dash>=2.18.2; extra == "visualisation"
+Provides-Extra: ml
+Requires-Dist: xgboost; extra == "ml"
+Requires-Dist: shap; extra == "ml"
+Requires-Dist: smact[featurisers]; extra == "ml"
 Provides-Extra: optional
 Requires-Dist: pydantic>=2.9.2; extra == "optional"
-Requires-Dist: mp-api>=0.42.2; extra == "optional"
-Requires-Dist: pymatviz>=0.14; extra == "optional"
-Requires-Dist: seaborn>=0.13.2; extra == "optional"
+Requires-Dist: smact[mp]; extra == "optional"
+Requires-Dist: smact[visualisation]; extra == "optional"
 Requires-Dist: pymatgen>=2024.2.20; extra == "optional"
 Requires-Dist: matminer>=0.9.2; extra == "optional"
 Requires-Dist: kaleido>=0.2.1; extra == "optional"
@@ -76,19 +76,24 @@ Requires-Dist: ase>=3.22.0; extra == "optional"
 Requires-Dist: llvmlite>=0.40; extra == "optional"
 Requires-Dist: ElementEmbeddings>=0.4; extra == "optional"
 Requires-Dist: dash>=2.18.2; extra == "optional"
+Requires-Dist: smact[ml]; extra == "optional"
+Requires-Dist: pandarallel>=1.6.5; extra == "optional"
+Requires-Dist: matplotlib-venn[shapely]>=1.1.2; extra == "optional"
 Provides-Extra: strict
 Requires-Dist: pydantic==2.9.2; extra == "strict"
-Requires-Dist: mp-api==0.42.2; extra == "strict"
-Requires-Dist: pymatviz==0.14; extra == "strict"
+Requires-Dist: mp-api==0.45.5; extra == "strict"
+Requires-Dist: pymatviz==0.15.1; extra == "strict"
+Requires-Dist: mp-api==0.45.5; extra == "strict"
 Requires-Dist: seaborn==0.13.2; extra == "strict"
-Requires-Dist: pymatgen==2024.11.13; extra == "strict"
-Requires-Dist: matminer==0.9.2; extra == "strict"
-Requires-Dist: umap-learn==0.5.3; extra == "strict"
+Requires-Dist: pymatgen==2025.4.24; extra == "strict"
+Requires-Dist: matminer==0.9.3; extra == "strict"
+Requires-Dist: umap-learn==0.5.7; extra == "strict"
 Requires-Dist: kaleido==0.2.1; extra == "strict"
-Requires-Dist: ase==3.23.0; extra == "strict"
+Requires-Dist: ase==3.24.0; extra == "strict"
 Requires-Dist: numpy; extra == "strict"
 Requires-Dist: ElementEmbeddings==0.6.1; extra == "strict"
-Requires-Dist: dash==2.18.2; extra == "strict"
+Requires-Dist: dash==3.0.2; extra == "strict"
+Dynamic: license-file
 
 [![DOI](https://joss.theoj.org/papers/10.21105/joss.01361/status.svg)](https://doi.org/10.21105/joss.01361)
 [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5553202.svg)](https://doi.org/10.5281/zenodo.5553202)
@@ -102,7 +107,7 @@ Requires-Dist: dash==2.18.2; extra == "strict"
 ![dependencies](https://img.shields.io/librariesio/release/pypi/smact)
 [![CI Status](https://github.com/WMD-group/SMACT/actions/workflows/ci.yml/badge.svg)](https://github.com/WMD-group/SMACT/actions/workflows/ci.yml)
 [![codecov](https://codecov.io/gh/WMD-group/SMACT/branch/master/graph/badge.svg?token=UtgVxjoYNP)](https://codecov.io/gh/WMD-group/SMACT)
-![PyPI - Downloads](https://img.shields.io/pypi/dm/smact)
+![PyPI - Downloads](https://img.shields.io/pypi/dm/smact) [![Ask DeepWiki](https://deepwiki.com/badge.svg)](https://deepwiki.com/WMD-group/SMACT)
 
 # SMACT
 
@@ -136,7 +141,6 @@ Use cases are available in our [examples](https://smact.readthedocs.io/en/latest
 - Element compositions can be screened through based on the heuristic filters of charge neutrality and electronegativity order. This is handled using the [screening module](https://smact.readthedocs.io/en/latest/smact.screening.html) and [this publication](<https://www.cell.com/chem/fulltext/S2451-9294(16)30155-3>) describes the underlying theory. An example procedure is [outlined in the docs](https://smact.readthedocs.io/en/latest/examples/filter.html).
 
 - Further filters can be applied to generated lists of compositions in order to screen for particular properties. These properties are either intrinsic properties of elements or are calculated for compositions using the [properties module](https://smact.readthedocs.io/en/latest/smact.properties.html). For example:
-
   - An application is shown in [this publication](https://pubs.rsc.org/en/content/articlehtml/2018/sc/c7sc03961a), in which 160,000 chemical compositions are screened based on optical band gap calculated using the [solid-state energy scale](https://www.sciencedirect.com/science/article/pii/S0022459615300888).
   - The [oxidation_states module](https://smact.readthedocs.io/en/latest/smact.oxidation_states.html) can be used to filter out compositions containing metals in unlikely oxidation states according to [a data-driven model](https://pubs.rsc.org/en/content/articlelanding/2018/fd/c8fd00032h#!divAbstract).
 
@@ -173,7 +177,7 @@ Use cases are available in our [examples](https://smact.readthedocs.io/en/latest
 
 ## Requirements
 
-The main language is Python 3 and has been tested using Python 3.10+.
+The main language is Python 3 and has been tested using Python 3.10 - 3.13 (Windows is not officially supported for Python 3.13 as of yet).
 Basic requirements are Numpy and Scipy.
 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.
 

{smact-3.0.1 → smact-3.2.0}/README.md

@@ -10,7 +10,7 @@
 ![dependencies](https://img.shields.io/librariesio/release/pypi/smact)
 [![CI Status](https://github.com/WMD-group/SMACT/actions/workflows/ci.yml/badge.svg)](https://github.com/WMD-group/SMACT/actions/workflows/ci.yml)
 [![codecov](https://codecov.io/gh/WMD-group/SMACT/branch/master/graph/badge.svg?token=UtgVxjoYNP)](https://codecov.io/gh/WMD-group/SMACT)
-![PyPI - Downloads](https://img.shields.io/pypi/dm/smact)
+![PyPI - Downloads](https://img.shields.io/pypi/dm/smact) [![Ask DeepWiki](https://deepwiki.com/badge.svg)](https://deepwiki.com/WMD-group/SMACT)
 
 # SMACT
 
@@ -44,7 +44,6 @@ Use cases are available in our [examples](https://smact.readthedocs.io/en/latest
 - Element compositions can be screened through based on the heuristic filters of charge neutrality and electronegativity order. This is handled using the [screening module](https://smact.readthedocs.io/en/latest/smact.screening.html) and [this publication](<https://www.cell.com/chem/fulltext/S2451-9294(16)30155-3>) describes the underlying theory. An example procedure is [outlined in the docs](https://smact.readthedocs.io/en/latest/examples/filter.html).
 
 - Further filters can be applied to generated lists of compositions in order to screen for particular properties. These properties are either intrinsic properties of elements or are calculated for compositions using the [properties module](https://smact.readthedocs.io/en/latest/smact.properties.html). For example:
-
   - An application is shown in [this publication](https://pubs.rsc.org/en/content/articlehtml/2018/sc/c7sc03961a), in which 160,000 chemical compositions are screened based on optical band gap calculated using the [solid-state energy scale](https://www.sciencedirect.com/science/article/pii/S0022459615300888).
   - The [oxidation_states module](https://smact.readthedocs.io/en/latest/smact.oxidation_states.html) can be used to filter out compositions containing metals in unlikely oxidation states according to [a data-driven model](https://pubs.rsc.org/en/content/articlelanding/2018/fd/c8fd00032h#!divAbstract).
 
@@ -81,7 +80,7 @@ Use cases are available in our [examples](https://smact.readthedocs.io/en/latest
 
 ## Requirements
 
-The main language is Python 3 and has been tested using Python 3.10+.
+The main language is Python 3 and has been tested using Python 3.10 - 3.13 (Windows is not officially supported for Python 3.13 as of yet).
 Basic requirements are Numpy and Scipy.
 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.
 

{smact-3.0.1 → smact-3.2.0/SMACT.egg-info}/PKG-INFO

@@ -1,13 +1,10 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: SMACT
-Version: 3.0.1
+Version: 3.2.0
 Summary: Semiconducting Materials by Analogy and Chemical Theory
-Home-page: https://github.com/WMD-group/SMACT
-Author: The SMACT Developers
 Author-email: The SMACT Developers <a.walsh@imperial.ac.uk>
-Maintainer: Anthony O. Onwuli
 Maintainer-email: "Anthony O. Onwuli" <anthony.onwuli16@imperial.ac.uk>
-License: MIT
+License-Expression: MIT
 Project-URL: Homepage, https://github.com/WMD-group/SMACT
 Project-URL: Documentation, https://smact.readthedocs.io/en/latest/
 Project-URL: Repository, https://github.com/WMD-group/SMACT
@@ -16,24 +13,25 @@ Project-URL: Pypi, https://pypi.org/project/SMACT/
 Keywords: python,machine-learning,computational-chemistry,materials-science,materials-informatics,materials-screening,materials-design,materials
 Classifier: Development Status :: 5 - Production/Stable
 Classifier: Intended Audience :: Science/Research
-Classifier: License :: OSI Approved :: MIT License
 Classifier: Operating System :: OS Independent
 Classifier: Programming Language :: Python :: 3
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: >=3.10
+Requires-Python: <3.14,>=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: ase
 Requires-Dist: numpy<3
+Requires-Dist: pandarallel[optional]>=1.6.5
 Requires-Dist: pandas
 Requires-Dist: pathos
 Requires-Dist: pymatgen>=2024.2.20
 Requires-Dist: scipy
-Requires-Dist: spglib
+Requires-Dist: spglib>=2.6.0
 Requires-Dist: typing-extensions
 Provides-Extra: dev
 Requires-Dist: pytest; extra == "dev"
@@ -50,25 +48,27 @@ Requires-Dist: readthedocs-sphinx-search==0.3.2; extra == "docs"
 Requires-Dist: sphinx-book-theme==1.1.3; extra == "docs"
 Requires-Dist: myst-nb==1.1.2; extra == "docs"
 Provides-Extra: mp
-Requires-Dist: mp-api; extra == "mp"
+Requires-Dist: mp-api>=0.45.3; extra == "mp"
 Provides-Extra: crystal-space
-Requires-Dist: mp-api; extra == "crystal-space"
-Requires-Dist: ElementEmbeddings; extra == "crystal-space"
-Requires-Dist: umap-learn==0.5.3; extra == "crystal-space"
-Requires-Dist: kaleido; extra == "crystal-space"
-Requires-Dist: pydantic<2.10.0; extra == "crystal-space"
+Requires-Dist: smact[mp]; extra == "crystal-space"
+Requires-Dist: ElementEmbeddings>=0.4; extra == "crystal-space"
+Requires-Dist: umap-learn==0.5.7; extra == "crystal-space"
+Requires-Dist: kaleido>=0.2.1; extra == "crystal-space"
 Provides-Extra: featurisers
 Requires-Dist: matminer; extra == "featurisers"
 Requires-Dist: ElementEmbeddings; extra == "featurisers"
 Provides-Extra: visualisation
-Requires-Dist: seaborn; extra == "visualisation"
-Requires-Dist: pymatviz; extra == "visualisation"
-Requires-Dist: dash; extra == "visualisation"
+Requires-Dist: seaborn>=0.13.2; extra == "visualisation"
+Requires-Dist: pymatviz>=0.15; extra == "visualisation"
+Requires-Dist: dash>=2.18.2; extra == "visualisation"
+Provides-Extra: ml
+Requires-Dist: xgboost; extra == "ml"
+Requires-Dist: shap; extra == "ml"
+Requires-Dist: smact[featurisers]; extra == "ml"
 Provides-Extra: optional
 Requires-Dist: pydantic>=2.9.2; extra == "optional"
-Requires-Dist: mp-api>=0.42.2; extra == "optional"
-Requires-Dist: pymatviz>=0.14; extra == "optional"
-Requires-Dist: seaborn>=0.13.2; extra == "optional"
+Requires-Dist: smact[mp]; extra == "optional"
+Requires-Dist: smact[visualisation]; extra == "optional"
 Requires-Dist: pymatgen>=2024.2.20; extra == "optional"
 Requires-Dist: matminer>=0.9.2; extra == "optional"
 Requires-Dist: kaleido>=0.2.1; extra == "optional"
@@ -76,19 +76,24 @@ Requires-Dist: ase>=3.22.0; extra == "optional"
 Requires-Dist: llvmlite>=0.40; extra == "optional"
 Requires-Dist: ElementEmbeddings>=0.4; extra == "optional"
 Requires-Dist: dash>=2.18.2; extra == "optional"
+Requires-Dist: smact[ml]; extra == "optional"
+Requires-Dist: pandarallel>=1.6.5; extra == "optional"
+Requires-Dist: matplotlib-venn[shapely]>=1.1.2; extra == "optional"
 Provides-Extra: strict
 Requires-Dist: pydantic==2.9.2; extra == "strict"
-Requires-Dist: mp-api==0.42.2; extra == "strict"
-Requires-Dist: pymatviz==0.14; extra == "strict"
+Requires-Dist: mp-api==0.45.5; extra == "strict"
+Requires-Dist: pymatviz==0.15.1; extra == "strict"
+Requires-Dist: mp-api==0.45.5; extra == "strict"
 Requires-Dist: seaborn==0.13.2; extra == "strict"
-Requires-Dist: pymatgen==2024.11.13; extra == "strict"
-Requires-Dist: matminer==0.9.2; extra == "strict"
-Requires-Dist: umap-learn==0.5.3; extra == "strict"
+Requires-Dist: pymatgen==2025.4.24; extra == "strict"
+Requires-Dist: matminer==0.9.3; extra == "strict"
+Requires-Dist: umap-learn==0.5.7; extra == "strict"
 Requires-Dist: kaleido==0.2.1; extra == "strict"
-Requires-Dist: ase==3.23.0; extra == "strict"
+Requires-Dist: ase==3.24.0; extra == "strict"
 Requires-Dist: numpy; extra == "strict"
 Requires-Dist: ElementEmbeddings==0.6.1; extra == "strict"
-Requires-Dist: dash==2.18.2; extra == "strict"
+Requires-Dist: dash==3.0.2; extra == "strict"
+Dynamic: license-file
 
 [![DOI](https://joss.theoj.org/papers/10.21105/joss.01361/status.svg)](https://doi.org/10.21105/joss.01361)
 [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5553202.svg)](https://doi.org/10.5281/zenodo.5553202)
@@ -102,7 +107,7 @@ Requires-Dist: dash==2.18.2; extra == "strict"
 ![dependencies](https://img.shields.io/librariesio/release/pypi/smact)
 [![CI Status](https://github.com/WMD-group/SMACT/actions/workflows/ci.yml/badge.svg)](https://github.com/WMD-group/SMACT/actions/workflows/ci.yml)
 [![codecov](https://codecov.io/gh/WMD-group/SMACT/branch/master/graph/badge.svg?token=UtgVxjoYNP)](https://codecov.io/gh/WMD-group/SMACT)
-![PyPI - Downloads](https://img.shields.io/pypi/dm/smact)
+![PyPI - Downloads](https://img.shields.io/pypi/dm/smact) [![Ask DeepWiki](https://deepwiki.com/badge.svg)](https://deepwiki.com/WMD-group/SMACT)
 
 # SMACT
 
@@ -136,7 +141,6 @@ Use cases are available in our [examples](https://smact.readthedocs.io/en/latest
 - Element compositions can be screened through based on the heuristic filters of charge neutrality and electronegativity order. This is handled using the [screening module](https://smact.readthedocs.io/en/latest/smact.screening.html) and [this publication](<https://www.cell.com/chem/fulltext/S2451-9294(16)30155-3>) describes the underlying theory. An example procedure is [outlined in the docs](https://smact.readthedocs.io/en/latest/examples/filter.html).
 
 - Further filters can be applied to generated lists of compositions in order to screen for particular properties. These properties are either intrinsic properties of elements or are calculated for compositions using the [properties module](https://smact.readthedocs.io/en/latest/smact.properties.html). For example:
-
   - An application is shown in [this publication](https://pubs.rsc.org/en/content/articlehtml/2018/sc/c7sc03961a), in which 160,000 chemical compositions are screened based on optical band gap calculated using the [solid-state energy scale](https://www.sciencedirect.com/science/article/pii/S0022459615300888).
   - The [oxidation_states module](https://smact.readthedocs.io/en/latest/smact.oxidation_states.html) can be used to filter out compositions containing metals in unlikely oxidation states according to [a data-driven model](https://pubs.rsc.org/en/content/articlelanding/2018/fd/c8fd00032h#!divAbstract).
 
@@ -173,7 +177,7 @@ Use cases are available in our [examples](https://smact.readthedocs.io/en/latest
 
 ## Requirements
 
-The main language is Python 3 and has been tested using Python 3.10+.
+The main language is Python 3 and has been tested using Python 3.10 - 3.13 (Windows is not officially supported for Python 3.13 as of yet).
 Basic requirements are Numpy and Scipy.
 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.
 

{smact-3.0.1 → smact-3.2.0}/SMACT.egg-info/SOURCES.txt

@@ -2,11 +2,9 @@ LICENSE
 MANIFEST.in
 README.md
 pyproject.toml
-setup.py
 SMACT.egg-info/PKG-INFO
 SMACT.egg-info/SOURCES.txt
 SMACT.egg-info/dependency_links.txt
-SMACT.egg-info/not-zip-safe
 SMACT.egg-info/requires.txt
 SMACT.egg-info/top_level.txt
 smact/__init__.py
@@ -16,9 +14,14 @@ smact/distorter.py
 smact/lattice.py
 smact/lattice_parameters.py
 smact/mainpage.py
+smact/metallicity.py
 smact/oxidation_states.py
 smact/properties.py
 smact/screening.py
+smact/benchmarking/__init__.py
+smact/benchmarking/pymatgen_benchmark.py
+smact/benchmarking/smact_benchmark.py
+smact/benchmarking/utilities.py
 smact/data/Covalent_radii.csv
 smact/data/SSE.csv
 smact/data/SSE_2015.csv
@@ -58,9 +61,14 @@ smact/structure_prediction/utilities.py
 smact/tests/__init__.py
 smact/tests/test_core.py
 smact/tests/test_doper.py
+smact/tests/test_metallicity.py
 smact/tests/test_structure.py
 smact/tests/test_utils.py
 smact/utils/__init__.py
 smact/utils/band_gap_simple.py
 smact/utils/composition.py
-smact/utils/oxidation.py
+smact/utils/oxidation.py
+smact/utils/crystal_space/__init__.py
+smact/utils/crystal_space/download_compounds_with_mp_api.py
+smact/utils/crystal_space/generate_composition_with_smact.py
+smact/utils/crystal_space/plot_embedding.py

{smact-3.0.1 → smact-3.2.0}/SMACT.egg-info/requires.txt

@@ -1,18 +1,18 @@
 ase
 numpy<3
+pandarallel[optional]>=1.6.5
 pandas
 pathos
 pymatgen>=2024.2.20
 scipy
-spglib
+spglib>=2.6.0
 typing-extensions
 
 [crystal_space]
-mp-api
-ElementEmbeddings
-umap-learn==0.5.3
-kaleido
-pydantic<2.10.0
+smact[mp]
+ElementEmbeddings>=0.4
+umap-learn==0.5.7
+kaleido>=0.2.1
 
 [dev]
 pytest
@@ -34,14 +34,18 @@ myst-nb==1.1.2
 matminer
 ElementEmbeddings
 
+[ml]
+xgboost
+shap
+smact[featurisers]
+
 [mp]
-mp-api
+mp-api>=0.45.3
 
 [optional]
 pydantic>=2.9.2
-mp-api>=0.42.2
-pymatviz>=0.14
-seaborn>=0.13.2
+smact[mp]
+smact[visualisation]
 pymatgen>=2024.2.20
 matminer>=0.9.2
 kaleido>=0.2.1
@@ -49,22 +53,25 @@ ase>=3.22.0
 llvmlite>=0.40
 ElementEmbeddings>=0.4
 dash>=2.18.2
+smact[ml]
+pandarallel>=1.6.5
+matplotlib-venn[shapely]>=1.1.2
 
 [strict]
 pydantic==2.9.2
-mp-api==0.42.2
-pymatviz==0.14
+mp-api==0.45.5
+pymatviz==0.15.1
 seaborn==0.13.2
-pymatgen==2024.11.13
-matminer==0.9.2
-umap-learn==0.5.3
+pymatgen==2025.4.24
+matminer==0.9.3
+umap-learn==0.5.7
 kaleido==0.2.1
-ase==3.23.0
+ase==3.24.0
 numpy
 ElementEmbeddings==0.6.1
-dash==2.18.2
+dash==3.0.2
 
 [visualisation]
-seaborn
-pymatviz
-dash
+seaborn>=0.13.2
+pymatviz>=0.15
+dash>=2.18.2

{smact-3.0.1 → smact-3.2.0}/pyproject.toml

@@ -1,11 +1,12 @@
 [build-system]
 # Minimum requirements for the build system to execute.
-requires = ["setuptools>=65.0.0"]  # PEP 508 specifications.
+requires = ["setuptools>=77.0.0",
+"oldest-supported-numpy"]  # PEP 508 specifications.
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "SMACT"
-version = "3.0.1"
+version = "3.2.0"
 description = "Semiconducting Materials by Analogy and Chemical Theory"
 readme = "README.md"
 authors = [
@@ -17,16 +18,16 @@ maintainers = [
 classifiers = [
     "Development Status :: 5 - Production/Stable",
     "Intended Audience :: Science/Research",
-    "License :: OSI Approved :: MIT License",
     "Operating System :: OS Independent",
     "Programming Language :: Python :: 3",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
     "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
     "Topic :: Scientific/Engineering",
     "Topic :: Scientific/Engineering :: Chemistry",
 ]
-requires-python = ">=3.10"
+requires-python = ">=3.10,<3.14"
 keywords = [
     "python",
     "machine-learning",
@@ -40,14 +41,16 @@ keywords = [
 dependencies = [
     "ase",
     "numpy<3",
+    "pandarallel[optional]>=1.6.5",
     "pandas",
     "pathos",
     "pymatgen>=2024.2.20",
     "scipy",
-    "spglib",
+    "spglib>=2.6.0",
     "typing-extensions",
 ]
-license = {text = "MIT"}
+license = "MIT"
+license-files = ["LICENSE"]
 
 [project.urls]
 Homepage = "https://github.com/WMD-group/SMACT"
@@ -73,30 +76,25 @@ docs = [
     "sphinx-book-theme==1.1.3",
     "myst-nb==1.1.2"
 ]
-mp = ["mp-api"]
-
-crystal_space = ["mp-api",
-"ElementEmbeddings",
-"umap-learn==0.5.3",
-"kaleido",
-"pydantic<2.10.0"]
-
+mp = ["mp-api>=0.45.3"]
+crystal_space = ["smact[mp]",
+"ElementEmbeddings>=0.4",
+"umap-learn==0.5.7",
+"kaleido>=0.2.1",]
 featurisers = [
     "matminer",
     "ElementEmbeddings",
 ]
-
 visualisation = [
-    "seaborn",
-    "pymatviz",
-    "dash",
+    "seaborn>=0.13.2",
+    "pymatviz>=0.15",
+    "dash>=2.18.2",
 ]
-
+ml = ["xgboost","shap","smact[featurisers]"]
 optional = [
     "pydantic>=2.9.2",
-    "mp-api>=0.42.2",
-    "pymatviz>=0.14",
-    "seaborn>=0.13.2",
+    "smact[mp]",
+    "smact[visualisation]",
     "pymatgen>=2024.2.20",
     "matminer>=0.9.2",
     "kaleido>=0.2.1",
@@ -104,26 +102,39 @@ optional = [
     "llvmlite>=0.40",
     "ElementEmbeddings>=0.4",
     "dash>=2.18.2",
-
+    "smact[ml]",
+    "pandarallel>=1.6.5",
+    "matplotlib-venn[shapely]>=1.1.2",
 ]
 strict = [
     "pydantic==2.9.2",
-    "mp-api==0.42.2",
-    "pymatviz==0.14",
+    "mp-api==0.45.5",
+    "pymatviz==0.15.1",
+    "mp-api==0.45.5",
     "seaborn==0.13.2",
-    "pymatgen==2024.11.13",
-    "matminer==0.9.2",
-    "umap-learn==0.5.3",
+    "pymatgen==2025.4.24",
+    "matminer==0.9.3",
+    "umap-learn==0.5.7",
     "kaleido==0.2.1",
-    "ase==3.23.0",
+    "ase==3.24.0",
     "numpy",
     "ElementEmbeddings==0.6.1",
-    "dash==2.18.2",
+    "dash==3.0.2",
 ]
 
-[tool.semantic_release]
-version_variable = "setup.py:__version__"
-version_source = "tag"
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["smact","smact.*"]
+
+[tool.setuptools.package-data]
+"smact" = ["data/*.txt", "data/*.csv", "data/*.data", "data/*.xlsx", "data/*.json", "data/species_rep/*.json"]
+
+[tool.pytest.ini_options]
+minversion = 6.0
+testpaths = ["smact/tests"]
 
 [tool.ruff]
 target-version = "py310"
@@ -213,7 +224,7 @@ reportPossiblyUnboundVariable = true
 reportUnboundVariable = true
 
 [tool.codespell]
-skip = "*.csv,*/site/*,*/docs/_build/*,paper.md,*dev_docs/*,paper.bib,*.txt,*examples/Structure_Prediction/Li-Garnets_SP-Pym-new.ipynb"
+skip = "*.csv,*/site/*,*/docs/_build/*,docs/tutorials/data/*,paper.md,*dev_docs/*,paper.bib,*.txt,*examples/Structure_Prediction/Li-Garnets_SP-Pym-new.ipynb"
 check-filenames = true
 ignore-regex = "[A-Za-z0-9+/]{100,}"
 
@@ -319,3 +330,37 @@ ignore-words-list = [
             "assertIn",
             "Mater",
         ]
+[tool.coverage.report]
+exclude_also = [
+    'def __repr__',
+    'if self.debug:',
+    'if settings.DEBUG',
+    'raise AssertionError',
+    'raise NotImplementedError',
+    'if 0:',
+    'if __name__ == .__main__.:',
+    'if TYPE_CHECKING:',
+    'class .*\bProtocol\):',
+    '@(abc\.)?abstractmethod',
+    ]
+
+[dependency-groups]
+dev = [
+    "jupyter>=1.1.1",
+    "jupyter-client>=8.6.3",
+    "notebook>=7.3.3",
+    "blacken-docs>=1.19.1",
+    "codespell>=2.4.1",
+    "ipykernel>=6.29.5",
+    "myst-nb==1.1.2",
+    "nbstripout>=0.8.1",
+    "pre-commit>=4.2.0",
+    "pyright>=1.1.398",
+    "pytest>=8.3.5",
+    "pytest-cov>=6.1.0",
+    "readthedocs-sphinx-search==0.3.2",
+    "ruff>=0.11.2",
+    "sphinx==8.1.3",
+    "sphinx-book-theme==1.1.3",
+    "sphinx-rtd-theme==3.0.2",
+]

smact-3.2.0/smact/benchmarking/__init__.py

@@ -0,0 +1 @@
+"""SMACT benchmarking."""