SMACT 3.2.0__tar.gz → 4.0.0__tar.gz

{smact-3.2.0 → smact-4.0.0}/LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2019 The SMACT Developers
+Copyright (c) 2026 The SMACT Developers
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

{smact-3.2.0/SMACT.egg-info → smact-4.0.0}/PKG-INFO

@@ -1,9 +1,9 @@
 Metadata-Version: 2.4
 Name: SMACT
-Version: 3.2.0
+Version: 4.0.0
 Summary: Semiconducting Materials by Analogy and Chemical Theory
 Author-email: The SMACT Developers <a.walsh@imperial.ac.uk>
-Maintainer-email: "Anthony O. Onwuli" <anthony.onwuli16@imperial.ac.uk>
+Maintainer-email: "Kinga O. Mastej" <k.mastej24@imperial.ac.uk>
 License-Expression: MIT
 Project-URL: Homepage, https://github.com/WMD-group/SMACT
 Project-URL: Documentation, https://smact.readthedocs.io/en/latest/
@@ -15,13 +15,12 @@ Classifier: Development Status :: 5 - Production/Stable
 Classifier: Intended Audience :: Science/Research
 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: <3.14,>=3.10
+Requires-Python: <3.14,>=3.11
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: ase
@@ -32,6 +31,8 @@ Requires-Dist: pathos
 Requires-Dist: pymatgen>=2024.2.20
 Requires-Dist: scipy
 Requires-Dist: spglib>=2.6.0
+Requires-Dist: tabulate
+Requires-Dist: tqdm
 Requires-Dist: typing-extensions
 Provides-Extra: dev
 Requires-Dist: pytest; extra == "dev"
@@ -46,7 +47,8 @@ Requires-Dist: sphinx==8.1.3; extra == "docs"
 Requires-Dist: sphinx_rtd_theme==3.0.2; extra == "docs"
 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"
+Requires-Dist: tornado>=6.5.3; extra == "docs"
+Requires-Dist: myst-nb==1.3.0; extra == "docs"
 Provides-Extra: mp
 Requires-Dist: mp-api>=0.45.3; extra == "mp"
 Provides-Extra: crystal-space
@@ -65,6 +67,10 @@ Provides-Extra: ml
 Requires-Dist: xgboost; extra == "ml"
 Requires-Dist: shap; extra == "ml"
 Requires-Dist: smact[featurisers]; extra == "ml"
+Provides-Extra: property-prediction
+Requires-Dist: aviary-models>=1.2.1; extra == "property-prediction"
+Requires-Dist: requests; extra == "property-prediction"
+Requires-Dist: torch>=2.0.0; extra == "property-prediction"
 Provides-Extra: optional
 Requires-Dist: pydantic>=2.9.2; extra == "optional"
 Requires-Dist: smact[mp]; extra == "optional"
@@ -82,8 +88,7 @@ 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==0.45.5; extra == "strict"
-Requires-Dist: pymatviz==0.15.1; extra == "strict"
-Requires-Dist: mp-api==0.45.5; extra == "strict"
+Requires-Dist: pymatviz==0.16.0; extra == "strict"
 Requires-Dist: seaborn==0.13.2; extra == "strict"
 Requires-Dist: pymatgen==2025.4.24; extra == "strict"
 Requires-Dist: matminer==0.9.3; extra == "strict"
@@ -92,15 +97,17 @@ Requires-Dist: kaleido==0.2.1; 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==3.0.2; extra == "strict"
+Requires-Dist: dash==3.3.0; extra == "strict"
+Requires-Dist: tabulate==0.9.0; extra == "strict"
+Requires-Dist: tqdm==4.67.1; 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)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5553201.svg)](https://doi.org/10.5281/zenodo.5553201)
 [![Documentation Status](https://readthedocs.org/projects/smact/badge/?version=latest)](http://smact.readthedocs.org/en/latest/?badge=latest)
 [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
 ![python version](https://img.shields.io/pypi/pyversions/smact)
-[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/astral-sh/ruff/main/assets/badge/v2.json)](https://github.com/astral-sh/ruff)
 [![PyPi](https://img.shields.io/pypi/v/smact)](https://pypi.org/project/SMACT/)
 [![Conda](https://anaconda.org/conda-forge/smact/badges/version.svg)](https://anaconda.org/conda-forge/smact)
 [![GitHub issues](https://img.shields.io/github/issues-raw/WMD-Group/SMACT)](https://github.com/WMD-group/SMACT/issues)
@@ -116,7 +123,7 @@ Dynamic: license-file
 - **Documentation:** <https://smact.readthedocs.io/en/latest/>
 - **Examples:** <https://smact.readthedocs.io/en/latest/examples.html>
 
-![A blue interface with the text "SMACT v3" at the top. Below that, there is a label "Materials Search" followed by two radio buttons: "Hi-fi" and "Lo-fi". The "Lo-fi" button is currently selected](SMACT.png)
+![A blue interface with the text "SMACT v4" at the top. Below that, there is a label "Materials Search" followed by two radio buttons: "Hi-fi" and "Lo-fi". The "Lo-fi" button is currently selected](SMACT.png)
 
 _If you torture the data enough, nature will always confess_ - Roland Coase (from 'How should economists choose?')
 
@@ -129,7 +136,7 @@ There is a strong demand for functional materials across a wide range of technol
 ## Getting started
 
 Features are accessed through Python scripts, importing classes and functions as needed.
-The best place to start is looking at [the docs](https://smact.readthedocs.io/en/latest/), which highlight some simple examples of how these classes and functions can be usede
+The best place to start is looking at [the docs](https://smact.readthedocs.io/en/latest/), which highlight some simple examples of how these classes and functions can be used.
 Use cases are available in our [examples](https://smact.readthedocs.io/en/latest/examples.html) and [tutorials](https://smact.readthedocs.io/en/latest/tutorials.html) folders.
 
 ## Code features
@@ -177,39 +184,33 @@ 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 - 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.
+The main language is Python 3 and has been tested using Python 3.11 - 3.13.
+Core dependencies include NumPy, SciPy, pandas, [pymatgen](https://pymatgen.org), [ASE](https://wiki.fysik.dtu.dk/ase), and [spglib](http://atztogo.github.io/spglib). A full list is in [`pyproject.toml`](pyproject.toml).
 
 ## Installation
 
-The latest stable release can be installed via pip which will automatically set up other Python packages as required:
+The latest stable release can be installed via pip:
 
     pip install smact
 
-Optional dependencies can also be installed. These enable full replication of the examples and tutorials
+Optional dependencies (needed for full replication of examples and tutorials):
 
     pip install "smact[optional]"
 
-SMACT is also available via conda through the conda-forge channel on Anaconda Cloud:
+SMACT is also available via conda-forge:
 
     conda install -c conda-forge smact
 
-Alternatively, the very latest version can be installed using:
-
-    pip install git+https://github.com/WMD-group/SMACT.git
+### Developer installation
 
-For developer installation SMACT can be installed from a copy of the source
-repository (<https://github.com/wmd-group/smact>); this will be preferred if using experimental code branches.
-
-To clone the project from GitHub and make a local installation:
+We use [uv](https://docs.astral.sh/uv/) for dependency management. To set up a development environment:
 
     git clone https://github.com/wmd-group/smact.git
     cd smact
-    pip install --user -e .
+    uv sync --extra optional --extra property_prediction --dev
+    pre-commit install
 
-With -e pip will create links to the source folder so that that changes
-to the code will be immediately reflected on the PATH.
+This installs SMACT in editable mode with all optional and development dependencies, and sets up pre-commit hooks. See [CONTRIBUTING.md](CONTRIBUTING.md) for the full workflow.
 
 ## License and attribution
 
@@ -219,21 +220,28 @@ Python code and original data tables are licensed under the MIT License.
 
 ### Bugs, features and questions
 
-Please use the [Issue Tracker](https://github.com/WMD-group/smact/issues) to report bugs or request features in the first instance. While we hope that most questions can be answered by searching [the docs](https://smact.readthedocs.io/en/latest/), we welcome new questions on the issue tracker, especially if they helps us improve the docs! For other queries about any aspect of the code, please contact Anthony Onwuli (maintainer) by [e-mail](mailto:anthony.onwuli16@imperial.ac.uk).
+Please use the [Issue Tracker](https://github.com/WMD-group/smact/issues) to report bugs or request features in the first instance. While we hope that most questions can be answered by searching [the docs](https://smact.readthedocs.io/en/latest/), we welcome new questions on the issue tracker, especially if they help us improve the docs! For other queries about any aspect of the code, please contact Kinga Mastej (maintainer) by [e-mail](mailto:k.mastej24@imperial.ac.uk).
 
 ### Code contributions
 
-We are always looking for ways to make SMACT better and more useful to the wider community; contributions are welcome. Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
+We are always looking for ways to make SMACT better and more useful to the wider community; contributions are welcome. As of v4.0.0, we use [GitHub Flow](https://docs.github.com/en/get-started/using-github/github-flow): branch from `master`, open a pull request against `master`, and releases are tagged from `master`. Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
 
-- Code style should comply with [PEP8](http://www.python.org/dev/peps/pep-0008) where possible. [Google's house style](https://google.github.io/styleguide/pyguide.html) is also helpful, including a good model for docstrings.
-- Please use comments liberally when adding nontrivial features, and take the chance to clean up other people's code while looking at it.
+- Code style is enforced by [ruff](https://docs.astral.sh/ruff/) (linting and formatting) and [pyright](https://github.com/microsoft/pyright) (type checking). Pre-commit hooks run these automatically on commit.
+- Use [Google-style docstrings](https://google.github.io/styleguide/pyguide.html#38-comments-and-docstrings).
 - Add tests wherever possible, and use the test suite to check if you broke anything.
 - Look at the [contributing guide](CONTRIBUTING.md) for more information.
 
 ### Tests
 
-We use integrated testing on GitHub via [GitHub Actions](https://github.com/features/actions). Testing modules should be pass/fail and wrapped into **tests/test_core.py** or another **tests/test_something.py** file added, if appropriate.
-Run the tests using `python -m pytest -v`.(The final `-v` is optional and adds more detail to the output.)
+We use [GitHub Actions](https://github.com/features/actions) for CI. Tests should be added to **smact/tests/test_core.py** or another **smact/tests/test_something.py** file.
+
+Run the tests locally:
+
+    make test
+
+Or to run the full CI pipeline (pre-commit hooks and tests):
+
+    make ci-local
 
 ## References
 

{smact-3.2.0 → smact-4.0.0}/README.md

@@ -1,9 +1,9 @@
 [![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)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5553201.svg)](https://doi.org/10.5281/zenodo.5553201)
 [![Documentation Status](https://readthedocs.org/projects/smact/badge/?version=latest)](http://smact.readthedocs.org/en/latest/?badge=latest)
 [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
 ![python version](https://img.shields.io/pypi/pyversions/smact)
-[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/astral-sh/ruff/main/assets/badge/v2.json)](https://github.com/astral-sh/ruff)
 [![PyPi](https://img.shields.io/pypi/v/smact)](https://pypi.org/project/SMACT/)
 [![Conda](https://anaconda.org/conda-forge/smact/badges/version.svg)](https://anaconda.org/conda-forge/smact)
 [![GitHub issues](https://img.shields.io/github/issues-raw/WMD-Group/SMACT)](https://github.com/WMD-group/SMACT/issues)
@@ -19,7 +19,7 @@
 - **Documentation:** <https://smact.readthedocs.io/en/latest/>
 - **Examples:** <https://smact.readthedocs.io/en/latest/examples.html>
 
-![A blue interface with the text "SMACT v3" at the top. Below that, there is a label "Materials Search" followed by two radio buttons: "Hi-fi" and "Lo-fi". The "Lo-fi" button is currently selected](SMACT.png)
+![A blue interface with the text "SMACT v4" at the top. Below that, there is a label "Materials Search" followed by two radio buttons: "Hi-fi" and "Lo-fi". The "Lo-fi" button is currently selected](SMACT.png)
 
 _If you torture the data enough, nature will always confess_ - Roland Coase (from 'How should economists choose?')
 
@@ -32,7 +32,7 @@ There is a strong demand for functional materials across a wide range of technol
 ## Getting started
 
 Features are accessed through Python scripts, importing classes and functions as needed.
-The best place to start is looking at [the docs](https://smact.readthedocs.io/en/latest/), which highlight some simple examples of how these classes and functions can be usede
+The best place to start is looking at [the docs](https://smact.readthedocs.io/en/latest/), which highlight some simple examples of how these classes and functions can be used.
 Use cases are available in our [examples](https://smact.readthedocs.io/en/latest/examples.html) and [tutorials](https://smact.readthedocs.io/en/latest/tutorials.html) folders.
 
 ## Code features
@@ -80,39 +80,33 @@ 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 - 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.
+The main language is Python 3 and has been tested using Python 3.11 - 3.13.
+Core dependencies include NumPy, SciPy, pandas, [pymatgen](https://pymatgen.org), [ASE](https://wiki.fysik.dtu.dk/ase), and [spglib](http://atztogo.github.io/spglib). A full list is in [`pyproject.toml`](pyproject.toml).
 
 ## Installation
 
-The latest stable release can be installed via pip which will automatically set up other Python packages as required:
+The latest stable release can be installed via pip:
 
     pip install smact
 
-Optional dependencies can also be installed. These enable full replication of the examples and tutorials
+Optional dependencies (needed for full replication of examples and tutorials):
 
     pip install "smact[optional]"
 
-SMACT is also available via conda through the conda-forge channel on Anaconda Cloud:
+SMACT is also available via conda-forge:
 
     conda install -c conda-forge smact
 
-Alternatively, the very latest version can be installed using:
+### Developer installation
 
-    pip install git+https://github.com/WMD-group/SMACT.git
-
-For developer installation SMACT can be installed from a copy of the source
-repository (<https://github.com/wmd-group/smact>); this will be preferred if using experimental code branches.
-
-To clone the project from GitHub and make a local installation:
+We use [uv](https://docs.astral.sh/uv/) for dependency management. To set up a development environment:
 
     git clone https://github.com/wmd-group/smact.git
     cd smact
-    pip install --user -e .
+    uv sync --extra optional --extra property_prediction --dev
+    pre-commit install
 
-With -e pip will create links to the source folder so that that changes
-to the code will be immediately reflected on the PATH.
+This installs SMACT in editable mode with all optional and development dependencies, and sets up pre-commit hooks. See [CONTRIBUTING.md](CONTRIBUTING.md) for the full workflow.
 
 ## License and attribution
 
@@ -122,21 +116,28 @@ Python code and original data tables are licensed under the MIT License.
 
 ### Bugs, features and questions
 
-Please use the [Issue Tracker](https://github.com/WMD-group/smact/issues) to report bugs or request features in the first instance. While we hope that most questions can be answered by searching [the docs](https://smact.readthedocs.io/en/latest/), we welcome new questions on the issue tracker, especially if they helps us improve the docs! For other queries about any aspect of the code, please contact Anthony Onwuli (maintainer) by [e-mail](mailto:anthony.onwuli16@imperial.ac.uk).
+Please use the [Issue Tracker](https://github.com/WMD-group/smact/issues) to report bugs or request features in the first instance. While we hope that most questions can be answered by searching [the docs](https://smact.readthedocs.io/en/latest/), we welcome new questions on the issue tracker, especially if they help us improve the docs! For other queries about any aspect of the code, please contact Kinga Mastej (maintainer) by [e-mail](mailto:k.mastej24@imperial.ac.uk).
 
 ### Code contributions
 
-We are always looking for ways to make SMACT better and more useful to the wider community; contributions are welcome. Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
+We are always looking for ways to make SMACT better and more useful to the wider community; contributions are welcome. As of v4.0.0, we use [GitHub Flow](https://docs.github.com/en/get-started/using-github/github-flow): branch from `master`, open a pull request against `master`, and releases are tagged from `master`. Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
 
-- Code style should comply with [PEP8](http://www.python.org/dev/peps/pep-0008) where possible. [Google's house style](https://google.github.io/styleguide/pyguide.html) is also helpful, including a good model for docstrings.
-- Please use comments liberally when adding nontrivial features, and take the chance to clean up other people's code while looking at it.
+- Code style is enforced by [ruff](https://docs.astral.sh/ruff/) (linting and formatting) and [pyright](https://github.com/microsoft/pyright) (type checking). Pre-commit hooks run these automatically on commit.
+- Use [Google-style docstrings](https://google.github.io/styleguide/pyguide.html#38-comments-and-docstrings).
 - Add tests wherever possible, and use the test suite to check if you broke anything.
 - Look at the [contributing guide](CONTRIBUTING.md) for more information.
 
 ### Tests
 
-We use integrated testing on GitHub via [GitHub Actions](https://github.com/features/actions). Testing modules should be pass/fail and wrapped into **tests/test_core.py** or another **tests/test_something.py** file added, if appropriate.
-Run the tests using `python -m pytest -v`.(The final `-v` is optional and adds more detail to the output.)
+We use [GitHub Actions](https://github.com/features/actions) for CI. Tests should be added to **smact/tests/test_core.py** or another **smact/tests/test_something.py** file.
+
+Run the tests locally:
+
+    make test
+
+Or to run the full CI pipeline (pre-commit hooks and tests):
+
+    make ci-local
 
 ## References
 

{smact-3.2.0 → smact-4.0.0/SMACT.egg-info}/PKG-INFO

@@ -1,9 +1,9 @@
 Metadata-Version: 2.4
 Name: SMACT
-Version: 3.2.0
+Version: 4.0.0
 Summary: Semiconducting Materials by Analogy and Chemical Theory
 Author-email: The SMACT Developers <a.walsh@imperial.ac.uk>
-Maintainer-email: "Anthony O. Onwuli" <anthony.onwuli16@imperial.ac.uk>
+Maintainer-email: "Kinga O. Mastej" <k.mastej24@imperial.ac.uk>
 License-Expression: MIT
 Project-URL: Homepage, https://github.com/WMD-group/SMACT
 Project-URL: Documentation, https://smact.readthedocs.io/en/latest/
@@ -15,13 +15,12 @@ Classifier: Development Status :: 5 - Production/Stable
 Classifier: Intended Audience :: Science/Research
 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: <3.14,>=3.10
+Requires-Python: <3.14,>=3.11
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: ase
@@ -32,6 +31,8 @@ Requires-Dist: pathos
 Requires-Dist: pymatgen>=2024.2.20
 Requires-Dist: scipy
 Requires-Dist: spglib>=2.6.0
+Requires-Dist: tabulate
+Requires-Dist: tqdm
 Requires-Dist: typing-extensions
 Provides-Extra: dev
 Requires-Dist: pytest; extra == "dev"
@@ -46,7 +47,8 @@ Requires-Dist: sphinx==8.1.3; extra == "docs"
 Requires-Dist: sphinx_rtd_theme==3.0.2; extra == "docs"
 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"
+Requires-Dist: tornado>=6.5.3; extra == "docs"
+Requires-Dist: myst-nb==1.3.0; extra == "docs"
 Provides-Extra: mp
 Requires-Dist: mp-api>=0.45.3; extra == "mp"
 Provides-Extra: crystal-space
@@ -65,6 +67,10 @@ Provides-Extra: ml
 Requires-Dist: xgboost; extra == "ml"
 Requires-Dist: shap; extra == "ml"
 Requires-Dist: smact[featurisers]; extra == "ml"
+Provides-Extra: property-prediction
+Requires-Dist: aviary-models>=1.2.1; extra == "property-prediction"
+Requires-Dist: requests; extra == "property-prediction"
+Requires-Dist: torch>=2.0.0; extra == "property-prediction"
 Provides-Extra: optional
 Requires-Dist: pydantic>=2.9.2; extra == "optional"
 Requires-Dist: smact[mp]; extra == "optional"
@@ -82,8 +88,7 @@ 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==0.45.5; extra == "strict"
-Requires-Dist: pymatviz==0.15.1; extra == "strict"
-Requires-Dist: mp-api==0.45.5; extra == "strict"
+Requires-Dist: pymatviz==0.16.0; extra == "strict"
 Requires-Dist: seaborn==0.13.2; extra == "strict"
 Requires-Dist: pymatgen==2025.4.24; extra == "strict"
 Requires-Dist: matminer==0.9.3; extra == "strict"
@@ -92,15 +97,17 @@ Requires-Dist: kaleido==0.2.1; 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==3.0.2; extra == "strict"
+Requires-Dist: dash==3.3.0; extra == "strict"
+Requires-Dist: tabulate==0.9.0; extra == "strict"
+Requires-Dist: tqdm==4.67.1; 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)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5553201.svg)](https://doi.org/10.5281/zenodo.5553201)
 [![Documentation Status](https://readthedocs.org/projects/smact/badge/?version=latest)](http://smact.readthedocs.org/en/latest/?badge=latest)
 [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
 ![python version](https://img.shields.io/pypi/pyversions/smact)
-[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/astral-sh/ruff/main/assets/badge/v2.json)](https://github.com/astral-sh/ruff)
 [![PyPi](https://img.shields.io/pypi/v/smact)](https://pypi.org/project/SMACT/)
 [![Conda](https://anaconda.org/conda-forge/smact/badges/version.svg)](https://anaconda.org/conda-forge/smact)
 [![GitHub issues](https://img.shields.io/github/issues-raw/WMD-Group/SMACT)](https://github.com/WMD-group/SMACT/issues)
@@ -116,7 +123,7 @@ Dynamic: license-file
 - **Documentation:** <https://smact.readthedocs.io/en/latest/>
 - **Examples:** <https://smact.readthedocs.io/en/latest/examples.html>
 
-![A blue interface with the text "SMACT v3" at the top. Below that, there is a label "Materials Search" followed by two radio buttons: "Hi-fi" and "Lo-fi". The "Lo-fi" button is currently selected](SMACT.png)
+![A blue interface with the text "SMACT v4" at the top. Below that, there is a label "Materials Search" followed by two radio buttons: "Hi-fi" and "Lo-fi". The "Lo-fi" button is currently selected](SMACT.png)
 
 _If you torture the data enough, nature will always confess_ - Roland Coase (from 'How should economists choose?')
 
@@ -129,7 +136,7 @@ There is a strong demand for functional materials across a wide range of technol
 ## Getting started
 
 Features are accessed through Python scripts, importing classes and functions as needed.
-The best place to start is looking at [the docs](https://smact.readthedocs.io/en/latest/), which highlight some simple examples of how these classes and functions can be usede
+The best place to start is looking at [the docs](https://smact.readthedocs.io/en/latest/), which highlight some simple examples of how these classes and functions can be used.
 Use cases are available in our [examples](https://smact.readthedocs.io/en/latest/examples.html) and [tutorials](https://smact.readthedocs.io/en/latest/tutorials.html) folders.
 
 ## Code features
@@ -177,39 +184,33 @@ 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 - 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.
+The main language is Python 3 and has been tested using Python 3.11 - 3.13.
+Core dependencies include NumPy, SciPy, pandas, [pymatgen](https://pymatgen.org), [ASE](https://wiki.fysik.dtu.dk/ase), and [spglib](http://atztogo.github.io/spglib). A full list is in [`pyproject.toml`](pyproject.toml).
 
 ## Installation
 
-The latest stable release can be installed via pip which will automatically set up other Python packages as required:
+The latest stable release can be installed via pip:
 
     pip install smact
 
-Optional dependencies can also be installed. These enable full replication of the examples and tutorials
+Optional dependencies (needed for full replication of examples and tutorials):
 
     pip install "smact[optional]"
 
-SMACT is also available via conda through the conda-forge channel on Anaconda Cloud:
+SMACT is also available via conda-forge:
 
     conda install -c conda-forge smact
 
-Alternatively, the very latest version can be installed using:
-
-    pip install git+https://github.com/WMD-group/SMACT.git
+### Developer installation
 
-For developer installation SMACT can be installed from a copy of the source
-repository (<https://github.com/wmd-group/smact>); this will be preferred if using experimental code branches.
-
-To clone the project from GitHub and make a local installation:
+We use [uv](https://docs.astral.sh/uv/) for dependency management. To set up a development environment:
 
     git clone https://github.com/wmd-group/smact.git
     cd smact
-    pip install --user -e .
+    uv sync --extra optional --extra property_prediction --dev
+    pre-commit install
 
-With -e pip will create links to the source folder so that that changes
-to the code will be immediately reflected on the PATH.
+This installs SMACT in editable mode with all optional and development dependencies, and sets up pre-commit hooks. See [CONTRIBUTING.md](CONTRIBUTING.md) for the full workflow.
 
 ## License and attribution
 
@@ -219,21 +220,28 @@ Python code and original data tables are licensed under the MIT License.
 
 ### Bugs, features and questions
 
-Please use the [Issue Tracker](https://github.com/WMD-group/smact/issues) to report bugs or request features in the first instance. While we hope that most questions can be answered by searching [the docs](https://smact.readthedocs.io/en/latest/), we welcome new questions on the issue tracker, especially if they helps us improve the docs! For other queries about any aspect of the code, please contact Anthony Onwuli (maintainer) by [e-mail](mailto:anthony.onwuli16@imperial.ac.uk).
+Please use the [Issue Tracker](https://github.com/WMD-group/smact/issues) to report bugs or request features in the first instance. While we hope that most questions can be answered by searching [the docs](https://smact.readthedocs.io/en/latest/), we welcome new questions on the issue tracker, especially if they help us improve the docs! For other queries about any aspect of the code, please contact Kinga Mastej (maintainer) by [e-mail](mailto:k.mastej24@imperial.ac.uk).
 
 ### Code contributions
 
-We are always looking for ways to make SMACT better and more useful to the wider community; contributions are welcome. Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
+We are always looking for ways to make SMACT better and more useful to the wider community; contributions are welcome. As of v4.0.0, we use [GitHub Flow](https://docs.github.com/en/get-started/using-github/github-flow): branch from `master`, open a pull request against `master`, and releases are tagged from `master`. Please use the ["Fork and Pull"](https://guides.github.com/activities/forking/) workflow to make contributions and stick as closely as possible to the following:
 
-- Code style should comply with [PEP8](http://www.python.org/dev/peps/pep-0008) where possible. [Google's house style](https://google.github.io/styleguide/pyguide.html) is also helpful, including a good model for docstrings.
-- Please use comments liberally when adding nontrivial features, and take the chance to clean up other people's code while looking at it.
+- Code style is enforced by [ruff](https://docs.astral.sh/ruff/) (linting and formatting) and [pyright](https://github.com/microsoft/pyright) (type checking). Pre-commit hooks run these automatically on commit.
+- Use [Google-style docstrings](https://google.github.io/styleguide/pyguide.html#38-comments-and-docstrings).
 - Add tests wherever possible, and use the test suite to check if you broke anything.
 - Look at the [contributing guide](CONTRIBUTING.md) for more information.
 
 ### Tests
 
-We use integrated testing on GitHub via [GitHub Actions](https://github.com/features/actions). Testing modules should be pass/fail and wrapped into **tests/test_core.py** or another **tests/test_something.py** file added, if appropriate.
-Run the tests using `python -m pytest -v`.(The final `-v` is optional and adds more detail to the output.)
+We use [GitHub Actions](https://github.com/features/actions) for CI. Tests should be added to **smact/tests/test_core.py** or another **smact/tests/test_something.py** file.
+
+Run the tests locally:
+
+    make test
+
+Or to run the full CI pipeline (pre-commit hooks and tests):
+
+    make ci-local
 
 ## References
 

{smact-3.2.0 → smact-4.0.0}/SMACT.egg-info/SOURCES.txt

@@ -13,10 +13,10 @@ smact/data_loader.py
 smact/distorter.py
 smact/lattice.py
 smact/lattice_parameters.py
-smact/mainpage.py
 smact/metallicity.py
 smact/oxidation_states.py
 smact/properties.py
+smact/py.typed
 smact/screening.py
 smact/benchmarking/__init__.py
 smact/benchmarking/pymatgen_benchmark.py
@@ -51,6 +51,23 @@ smact/data/species_rep/ion_embedding_M3GNet-MP-2023.11.1-oxi-band_gap_cosine_sim
 smact/data/species_rep/skipspecies_20221028_319ion_dim200_cosine_similarity.json
 smact/dopant_prediction/__init__.py
 smact/dopant_prediction/doper.py
+smact/io/__init__.py
+smact/io/elementembeddings.py
+smact/property_prediction/__init__.py
+smact/property_prediction/base_predictor.py
+smact/property_prediction/config.py
+smact/property_prediction/convenience.py
+smact/property_prediction/io.py
+smact/property_prediction/registry.py
+smact/property_prediction/roost/__init__.py
+smact/property_prediction/roost/predictor.py
+smact/property_prediction/roost/train.py
+smact/property_prediction/scripts/__init__.py
+smact/property_prediction/scripts/convert_checkpoint.py
+smact/property_prediction/tests/__init__.py
+smact/property_prediction/tests/test_base_predictor.py
+smact/property_prediction/tests/test_io.py
+smact/property_prediction/tests/test_registry.py
 smact/structure_prediction/__init__.py
 smact/structure_prediction/database.py
 smact/structure_prediction/mutation.py
@@ -59,15 +76,20 @@ smact/structure_prediction/probability_models.py
 smact/structure_prediction/structure.py
 smact/structure_prediction/utilities.py
 smact/tests/__init__.py
+smact/tests/conftest.py
 smact/tests/test_core.py
 smact/tests/test_doper.py
+smact/tests/test_elementembeddings.py
+smact/tests/test_lattice_parameters.py
 smact/tests/test_metallicity.py
+smact/tests/test_probability_models.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/species.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-3.2.0 → smact-4.0.0}/SMACT.egg-info/requires.txt

@@ -6,6 +6,8 @@ pathos
 pymatgen>=2024.2.20
 scipy
 spglib>=2.6.0
+tabulate
+tqdm
 typing-extensions
 
 [crystal_space]
@@ -28,7 +30,8 @@ sphinx==8.1.3
 sphinx_rtd_theme==3.0.2
 readthedocs-sphinx-search==0.3.2
 sphinx-book-theme==1.1.3
-myst-nb==1.1.2
+tornado>=6.5.3
+myst-nb==1.3.0
 
 [featurisers]
 matminer
@@ -57,10 +60,15 @@ smact[ml]
 pandarallel>=1.6.5
 matplotlib-venn[shapely]>=1.1.2
 
+[property_prediction]
+aviary-models>=1.2.1
+requests
+torch>=2.0.0
+
 [strict]
 pydantic==2.9.2
 mp-api==0.45.5
-pymatviz==0.15.1
+pymatviz==0.16.0
 seaborn==0.13.2
 pymatgen==2025.4.24
 matminer==0.9.3
@@ -69,7 +77,9 @@ kaleido==0.2.1
 ase==3.24.0
 numpy
 ElementEmbeddings==0.6.1
-dash==3.0.2
+dash==3.3.0
+tabulate==0.9.0
+tqdm==4.67.1
 
 [visualisation]
 seaborn>=0.13.2