doetools 0.1.1__tar.gz

doetools-0.1.1/CHANGELOG.md

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+# Changelog
+
+All notable changes to this project will be documented in this file.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/),
+and this project follows [Semantic Versioning](https://semver.org/spec/v2.0.0.html)
+where it is compatible with Python's versioning rules.
+
+## [0.1.1] - 2026-09-05
+
+### Added
+
+- Initial public release of `doetools`.
+- Experimental design generation and design recommendations.
+- Process, mixture, constrained-mixture, and D-optimal designs.
+- Import of externally generated experimental designs.
+- OLS model fitting, diagnostics, prediction, and model validation.
+- Interactive Plotly visualizations.
+- Multi-objective optimisation.
+- Excel-based experimental workflows.
+- PDF report generation.
+
+[0.1.1]: https://github.com/LorenzoTJ/doetools/releases/tag/v0.1.1

doetools-0.1.1/CITATION.cff

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+cff-version: 1.2.0
+message: "If you use doetools in your work, please cite the software and the version used."
+title: "doetools"
+type: software
+authors:
+  - family-names: "Teja"
+    given-names: "Lorenzo"
+repository-code: "https://github.com/LorenzoTJ/doetools"
+version: "0.1.1"
+license: "MIT"

doetools-0.1.1/LICENSE

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+MIT License
+
+Copyright (c) 2026 Lorenzo Teja
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

doetools-0.1.1/MANIFEST.in

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+include README.md
+include LICENSE
+include CHANGELOG.md
+include CITATION.cff
+include SECURITY.md
+
+global-exclude __pycache__
+global-exclude *.py[cod]
+global-exclude .DS_Store

doetools-0.1.1/PKG-INFO

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+Metadata-Version: 2.4
+Name: doetools
+Version: 0.1.1
+Summary: Design of Experiments Python library
+Author: Lorenzo Teja
+License-Expression: MIT
+Project-URL: Homepage, https://github.com/LorenzoTJ/doetools
+Project-URL: Repository, https://github.com/LorenzoTJ/doetools
+Project-URL: Issues, https://github.com/LorenzoTJ/doetools/issues
+Project-URL: Changelog, https://github.com/LorenzoTJ/doetools/blob/main/CHANGELOG.md
+Keywords: design of experiments,doe,chemometrics,response surface methodology,mixture design,d-optimal
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3 :: Only
+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: Programming Language :: Python :: 3.14
+Classifier: Topic :: Scientific/Engineering
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Mathematics
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy
+Requires-Dist: pandas
+Requires-Dist: scipy
+Requires-Dist: plotly>=6.6.0
+Requires-Dist: doe-toolbox>=1.3
+Requires-Dist: fpdf2>=2.8.7
+Requires-Dist: statsmodels>=0.14.6
+Requires-Dist: openpyxl>=3.1.5
+Provides-Extra: dev
+Requires-Dist: build>=1.2; extra == "dev"
+Requires-Dist: pytest>=8.0; extra == "dev"
+Requires-Dist: pytest-cov>=5.0; extra == "dev"
+Requires-Dist: ruff>=0.12; extra == "dev"
+Requires-Dist: twine>=6.0; extra == "dev"
+Provides-Extra: docs
+Requires-Dist: sphinx>=8.1.3; extra == "docs"
+Requires-Dist: sphinx-autodoc-typehints>=3.0.1; extra == "docs"
+Requires-Dist: sphinxcontrib-mermaid>=2.0.1; extra == "docs"
+Requires-Dist: nbsphinx>=0.9.8; extra == "docs"
+Requires-Dist: ipython>=8.0; extra == "docs"
+Requires-Dist: furo>=2025.12.19; extra == "docs"
+Dynamic: license-file
+
+<p align="center">
+  <img src="https://raw.githubusercontent.com/LorenzoTJ/doetools/main/docs/source/_static/doetools_logo.png" alt="doetools logo" width="320">
+</p>
+
+# doetools
+
+[![CI](https://github.com/LorenzoTJ/doetools/actions/workflows/ci.yml/badge.svg)](https://github.com/LorenzoTJ/doetools/actions/workflows/ci.yml)
+[![Python](https://img.shields.io/badge/python-3.10%2B-blue.svg)](https://www.python.org/)
+[![License: MIT](https://img.shields.io/badge/license-MIT-green.svg)](LICENSE)
+
+`doetools` is a Python library for Design of Experiments (DoE). It supports the complete workflow
+from choosing and generating a design to fitting response models, inspecting
+diagnostics, exploring response surfaces, and validating predictions.
+
+`doetools` is designed for scientists and engineers seeking a free, reproducible, and integrated alternative to manually assembling experimental design and analysis workflows.
+
+To access the full documentation click [here](https://doetools.readthedocs.io/en/latest/).
+
+## Features
+
+* **Design recommendations** from high-level inputs;
+* **Design Generation** for process and mixture factors;
+* **Model Fitting** with ordinary least squares (OLS);
+* **External-point prediction** from CSV/XLSX with mean-response confidence intervals;
+* **Regression analysis** and **interactive visualizations** in Plotly;
+* **Multi-objective optimisation**;
+* **Model validation** through confirmation runs;
+* **PDF reports** for a comprehensive summary of the experimental workflow.
+
+## Supported designs
+
+| Category | Designs |
+| --- | --- |
+| Screening | Plackett-Burman, fractional factorial, two-level full factorial |
+| Response surface | Three-level full factorial, Central composite (CCC, CCF, CCI), Box-Behnken |
+| Mixture | Simplex lattice, simplex centroid, constrained mixture |
+| Optimal | D-optimal, D-optimal augmentation |
+| External generated designs | Import design |
+
+## Requirements and platforms
+
+`doetools` requires Python 3.10 or newer and is distributed as a pure-Python,
+platform-independent package. Continuous integration is configured for CPython
+3.10 through 3.14 on Linux, plus a current Python version on Windows and macOS.
+Actual platform availability also depends on the scientific Python dependencies
+listed in [`pyproject.toml`](pyproject.toml).
+
+## Installation
+
+Install the latest stable release from PyPI with pip:
+
+```bash
+python -m pip install doetools
+```
+
+Or add `doetools` to a project managed by
+[`uv`](https://docs.astral.sh/uv/):
+
+```bash
+uv add doetools
+```
+
+To install the current development version from GitHub:
+
+```bash
+python -m pip install "git+https://github.com/LorenzoTJ/doetools.git@dev"
+```
+
+For a local development checkout, see the
+[full installation guide](https://doetools.readthedocs.io/en/latest/getting_started/installation.html#development-installation-from-source).
+
+## Quick start
+
+The following example creates a face-centered central composite design for two
+continuous factors and exports a randomized experiment sheet for measuring yield:
+
+```python
+from doetools import CentralCompositeDesign, ContinuousFactor
+
+factors = {
+    "Temperature": ContinuousFactor(
+        n_levels=3,
+        lower_bound=60,
+        upper_bound=80,
+    ),
+    "Pressure": ContinuousFactor(
+        n_levels=3,
+        lower_bound=1,
+        upper_bound=3,
+    ),
+}
+
+design = CentralCompositeDesign(
+    factors=factors,
+    design="ccf",
+    center_points=3,
+)
+
+print(design.get_design_summary())
+print(design.get_design_matrix())
+
+design.export_experiments(
+    responses=["Yield"],
+    randomize=True,
+    destination="experiments.xlsx",
+)
+```
+
+A typical analysis continues by completing the exported workbook, importing the
+responses with `design.import_responses(...)`, defining `ModelTerms`, and calling
+`design.compute_mlr_model()`.
+
+## Documentation and examples
+
+The documentation is built with Sphinx.
+
+- [Full documentation source](https://doetools.readthedocs.io/en/latest/)
+- [Complete example notebooks](https://doetools.readthedocs.io/en/latest/examples/index.html)
+
+## Development
+
+The development version of doetools is available on [GitHub](https://github.com/LorenzoTJ/doetools). Bug reports and feature suggestions are welcome through GitHub Issues. Detailed contributor and development guidelines will be provided in a future release.
+
+## Project status and scope
+
+- `doetools` is currently in its initial public-release stage (`0.1.x`). Backward compatibility is not guaranteed until version `1.0`; API changes and other notable updates are documented in the [CHANGELOG](CHANGELOG.md)
+- Statistical results should be interpreted in the context of the experimental design, model assumptions, and relevant domain expertise. `doetools` does not replace experimental review or laboratory quality procedures.
+- Models are currently fitted independently for each response using ordinary least squares (OLS). Correlated-response, time-series, Bayesian, mixed-effects, and other specialized modelling approaches are outside the current scope.
+
+## Citation
+
+If `doetools` contributes to published work, cite the software and the exact
+version used. GitHub can generate citation metadata from [`CITATION.cff`](CITATION.cff).
+No archival DOI has been assigned yet.
+
+## License
+
+`doetools` is released under the [MIT License](LICENSE). Third-party packages and
+the publications cited by the documentation remain under their respective
+licenses and terms.

doetools-0.1.1/README.md

@@ -0,0 +1,140 @@
+<p align="center">
+  <img src="https://raw.githubusercontent.com/LorenzoTJ/doetools/main/docs/source/_static/doetools_logo.png" alt="doetools logo" width="320">
+</p>
+
+# doetools
+
+[![CI](https://github.com/LorenzoTJ/doetools/actions/workflows/ci.yml/badge.svg)](https://github.com/LorenzoTJ/doetools/actions/workflows/ci.yml)
+[![Python](https://img.shields.io/badge/python-3.10%2B-blue.svg)](https://www.python.org/)
+[![License: MIT](https://img.shields.io/badge/license-MIT-green.svg)](LICENSE)
+
+`doetools` is a Python library for Design of Experiments (DoE). It supports the complete workflow
+from choosing and generating a design to fitting response models, inspecting
+diagnostics, exploring response surfaces, and validating predictions.
+
+`doetools` is designed for scientists and engineers seeking a free, reproducible, and integrated alternative to manually assembling experimental design and analysis workflows.
+
+To access the full documentation click [here](https://doetools.readthedocs.io/en/latest/).
+
+## Features
+
+* **Design recommendations** from high-level inputs;
+* **Design Generation** for process and mixture factors;
+* **Model Fitting** with ordinary least squares (OLS);
+* **External-point prediction** from CSV/XLSX with mean-response confidence intervals;
+* **Regression analysis** and **interactive visualizations** in Plotly;
+* **Multi-objective optimisation**;
+* **Model validation** through confirmation runs;
+* **PDF reports** for a comprehensive summary of the experimental workflow.
+
+## Supported designs
+
+| Category | Designs |
+| --- | --- |
+| Screening | Plackett-Burman, fractional factorial, two-level full factorial |
+| Response surface | Three-level full factorial, Central composite (CCC, CCF, CCI), Box-Behnken |
+| Mixture | Simplex lattice, simplex centroid, constrained mixture |
+| Optimal | D-optimal, D-optimal augmentation |
+| External generated designs | Import design |
+
+## Requirements and platforms
+
+`doetools` requires Python 3.10 or newer and is distributed as a pure-Python,
+platform-independent package. Continuous integration is configured for CPython
+3.10 through 3.14 on Linux, plus a current Python version on Windows and macOS.
+Actual platform availability also depends on the scientific Python dependencies
+listed in [`pyproject.toml`](pyproject.toml).
+
+## Installation
+
+Install the latest stable release from PyPI with pip:
+
+```bash
+python -m pip install doetools
+```
+
+Or add `doetools` to a project managed by
+[`uv`](https://docs.astral.sh/uv/):
+
+```bash
+uv add doetools
+```
+
+To install the current development version from GitHub:
+
+```bash
+python -m pip install "git+https://github.com/LorenzoTJ/doetools.git@dev"
+```
+
+For a local development checkout, see the
+[full installation guide](https://doetools.readthedocs.io/en/latest/getting_started/installation.html#development-installation-from-source).
+
+## Quick start
+
+The following example creates a face-centered central composite design for two
+continuous factors and exports a randomized experiment sheet for measuring yield:
+
+```python
+from doetools import CentralCompositeDesign, ContinuousFactor
+
+factors = {
+    "Temperature": ContinuousFactor(
+        n_levels=3,
+        lower_bound=60,
+        upper_bound=80,
+    ),
+    "Pressure": ContinuousFactor(
+        n_levels=3,
+        lower_bound=1,
+        upper_bound=3,
+    ),
+}
+
+design = CentralCompositeDesign(
+    factors=factors,
+    design="ccf",
+    center_points=3,
+)
+
+print(design.get_design_summary())
+print(design.get_design_matrix())
+
+design.export_experiments(
+    responses=["Yield"],
+    randomize=True,
+    destination="experiments.xlsx",
+)
+```
+
+A typical analysis continues by completing the exported workbook, importing the
+responses with `design.import_responses(...)`, defining `ModelTerms`, and calling
+`design.compute_mlr_model()`.
+
+## Documentation and examples
+
+The documentation is built with Sphinx.
+
+- [Full documentation source](https://doetools.readthedocs.io/en/latest/)
+- [Complete example notebooks](https://doetools.readthedocs.io/en/latest/examples/index.html)
+
+## Development
+
+The development version of doetools is available on [GitHub](https://github.com/LorenzoTJ/doetools). Bug reports and feature suggestions are welcome through GitHub Issues. Detailed contributor and development guidelines will be provided in a future release.
+
+## Project status and scope
+
+- `doetools` is currently in its initial public-release stage (`0.1.x`). Backward compatibility is not guaranteed until version `1.0`; API changes and other notable updates are documented in the [CHANGELOG](CHANGELOG.md)
+- Statistical results should be interpreted in the context of the experimental design, model assumptions, and relevant domain expertise. `doetools` does not replace experimental review or laboratory quality procedures.
+- Models are currently fitted independently for each response using ordinary least squares (OLS). Correlated-response, time-series, Bayesian, mixed-effects, and other specialized modelling approaches are outside the current scope.
+
+## Citation
+
+If `doetools` contributes to published work, cite the software and the exact
+version used. GitHub can generate citation metadata from [`CITATION.cff`](CITATION.cff).
+No archival DOI has been assigned yet.
+
+## License
+
+`doetools` is released under the [MIT License](LICENSE). Third-party packages and
+the publications cited by the documentation remain under their respective
+licenses and terms.

doetools-0.1.1/SECURITY.md

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+# Security policy
+
+## Supported versions
+
+Before the first public release, security fixes are applied to the latest commit on
+the active development branch. After release, the latest published minor release is
+the supported line unless a release note states otherwise.
+
+## Reporting a vulnerability
+
+Please do not disclose a suspected vulnerability in a public issue. Use GitHub's
+private vulnerability reporting for this repository:
+
+1. Open the repository's **Security** tab.
+2. Select **Advisories**.
+3. Select **Report a vulnerability**.
+
+Include a clear description, affected versions, reproduction steps, and the likely
+impact. If private vulnerability reporting is not yet enabled, contact the
+maintainer privately through the contact method shown on the maintainer's GitHub
+profile.
+
+You should receive an acknowledgement after the report is reviewed. Disclosure and
+release timing will be coordinated with the reporter when practical.

doetools-0.1.1/doetools/__init__.py

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+"""Public package interface for :mod:`doetools`."""
+
+__version__ = "0.1.1"
+
+from .design import (
+    BoxBehnkenDesign,
+    CentralCompositeDesign,
+    ConstrainedMixtureDesign,
+    DOptAddDesign,
+    DOptDesign,
+    FractionalFactorialDesign,
+    FullFactorialDesign,
+    ImportDesign,
+    PlackettBurmanDesign,
+    SimplexCentroidDesign,
+    SimplexLatticeDesign,
+)
+from .utils import (
+    CategoricalFactor,
+    ContinuousFactor,
+    MixtureFactor,
+    ModelTerms,
+    suggest_design,
+)
+
+__all__ = [
+    "BoxBehnkenDesign",
+    "CategoricalFactor",
+    "CentralCompositeDesign",
+    "ConstrainedMixtureDesign",
+    "ContinuousFactor",
+    "DOptAddDesign",
+    "DOptDesign",
+    "FractionalFactorialDesign",
+    "FullFactorialDesign",
+    "ImportDesign",
+    "MixtureFactor",
+    "ModelTerms",
+    "PlackettBurmanDesign",
+    "SimplexCentroidDesign",
+    "SimplexLatticeDesign",
+    "suggest_design",
+    "__version__",
+]

doetools-0.1.1/doetools/design/__init__.py

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+from .d_opt import DOptAddDesign, DOptDesign
+from .generic import ImportDesign
+from .mixture import (
+    ConstrainedMixtureDesign,
+    SimplexCentroidDesign,
+    SimplexLatticeDesign,
+)
+from .process import (
+    BoxBehnkenDesign,
+    CentralCompositeDesign,
+    FractionalFactorialDesign,
+    FullFactorialDesign,
+    PlackettBurmanDesign,
+)
+
+__all__ = [
+    "BoxBehnkenDesign",
+    "CentralCompositeDesign",
+    "ConstrainedMixtureDesign",
+    "DOptAddDesign",
+    "DOptDesign",
+    "FractionalFactorialDesign",
+    "FullFactorialDesign",
+    "ImportDesign",
+    "PlackettBurmanDesign",
+    "SimplexCentroidDesign",
+    "SimplexLatticeDesign"
+]

doetools-0.1.1/doetools/design/d_opt/__init__.py

@@ -0,0 +1,7 @@
+from .d_opt import DOptDesign
+from .d_opt_add import DOptAddDesign
+
+__all__ = [
+    "DOptDesign",
+    "DOptAddDesign"
+]