vle-thermo 0.1.0__tar.gz

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vle_thermo-0.1.0/Cargo.toml

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+# Cargo workspace manifest.
+#
+# Declares the two publishable Rust crates in this repo as workspace members so
+# that `cargo build`, `cargo test`, and `cargo publish -p <name>` can be invoked
+# from the repo root.
+#
+# Shared metadata (version, license, author, repository) lives under
+# [workspace.package] and is inherited by each member's Cargo.toml via
+# `<field>.workspace = true`. Bump the version here to release a new version
+# of both crates at once.
+
+[workspace]
+resolver = "2"
+members = ["engine"]
+
+[workspace.package]
+version = "0.1.0"
+edition = "2024"
+rust-version = "1.85"
+license = "MIT"
+authors = ["Miguel Jackson <admin@migueljackson.dev>"]
+repository = "https://github.com/miguelju/vle"
+homepage = "https://github.com/miguelju/vle"

vle_thermo-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: vle-thermo
+Version: 0.1.0
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Intended Audience :: Education
+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: Programming Language :: Rust
+Classifier: Topic :: Scientific/Engineering
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Dist: numpy>=1.24
+Requires-Dist: pint>=0.22
+Requires-Dist: thermo>=0.3 ; extra == 'db'
+Requires-Dist: pytest>=7.0 ; extra == 'dev'
+Requires-Dist: maturin>=1.0 ; extra == 'dev'
+Requires-Dist: matplotlib>=3.7 ; extra == 'plot'
+Provides-Extra: db
+Provides-Extra: dev
+Provides-Extra: plot
+Summary: Vapor-liquid equilibrium (VLE) thermodynamic calculator: 22+ cubic EOS, activity models, flash algorithms
+Keywords: thermodynamics,chemistry,vapor-liquid-equilibrium,equation-of-state,chemical-engineering,flash-calculation
+Home-Page: https://github.com/miguelju/vle
+Author-email: Miguel Jackson <admin@migueljackson.dev>
+License: MIT
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
+Project-URL: Changelog, https://github.com/miguelju/vle/blob/main/ROADMAP.md
+Project-URL: Homepage, https://github.com/miguelju/vle
+Project-URL: Issues, https://github.com/miguelju/vle/issues
+Project-URL: Repository, https://github.com/miguelju/vle
+
+# vle-thermo
+
+Vapor-liquid equilibrium (VLE) thermodynamic calculator with a Rust computation
+engine and a Python interface.
+
+[![PyPI](https://img.shields.io/pypi/v/vle-thermo.svg)](https://pypi.org/project/vle-thermo/)
+[![Python](https://img.shields.io/pypi/pyversions/vle-thermo.svg)](https://pypi.org/project/vle-thermo/)
+[![License: MIT](https://img.shields.io/badge/license-MIT-blue.svg)](https://github.com/miguelju/vle/blob/main/LICENSE)
+
+A modern Rust + Python port of two legacy thermodynamic codebases (VB6 ~15,000
+lines + Pascal ~2,500 lines). The Rust core (`vle-thermo` crate) does the
+computation; this Python package wraps it for interactive use in scripts and
+Jupyter notebooks.
+
+## Install
+
+```sh
+pip install vle-thermo
+```
+
+Optional extras:
+
+```sh
+pip install "vle-thermo[plot]"   # adds matplotlib
+pip install "vle-thermo[db]"     # adds `thermo` for extended component-database seeding
+pip install "vle-thermo[dev]"    # adds pytest, maturin
+```
+
+The distribution name on PyPI is **`vle-thermo`**, but the import name is
+**`vle`** (following the common distribution-vs-import split, like
+`Pillow` → `import PIL` or `python-dateutil` → `import dateutil`):
+
+```python
+import vle
+```
+
+## Status
+
+`0.1.x` — the component database, CLI, and units layer work today. Numerical
+kernels (flash algorithms, equation-of-state solvers, parameter regression) are
+under active development. Treat `0.1.x` as pre-release; semver promises begin
+at 1.0.
+
+See the [roadmap](https://github.com/miguelju/vle/blob/main/ROADMAP.md) for
+what's shipped vs. planned.
+
+## What works today
+
+```sh
+# Initialize the bundled component database (SQLite) and seed with the 15
+# compounds from Chapter IV of the source thesis.
+vle-db init
+vle-db seed --source chapter4
+
+# Browse and inspect
+vle-db list
+vle-db show methane
+vle-db validate chapter4
+```
+
+```python
+from vle.db import list_components, get_component
+
+for c in list_components():
+    print(c.name, c.tc, c.pc, c.omega)
+
+methane = get_component("methane")
+```
+
+Unit-aware input/output (gauge pressure, °C, °F, psi, barg, mmHg, …):
+
+```python
+from vle.units import ureg, Q_
+
+T = Q_(25, "degC")                # 298.15 K internally
+P = Q_(3.5, "bar").to("kPa")      # 350 kPa
+```
+
+## Features (full roadmap)
+
+- **22+ cubic equations of state** — Peng-Robinson, RKS, van der Waals,
+  Schmidt-Wenzel, Patel-Teja, and more
+- **5 activity coefficient models** — Wilson, van Laar, Margules,
+  Scatchard-Hildebrand, Ideal
+- **11 mixing rules** — Classical (IVDW, IIVDW), Wong-Sandler, Huron-Vidal,
+  MHV1/MHV2
+- **6 saturation pressure correlations** — Antoine, Riedel, Müller, RPM
+- **6 flash calculation types** — bubble/dew point (T/P), isothermal
+  (Rachford-Rice), adiabatic
+- **Parameter regression** — kij (binary interaction) and Aij (activity
+  model)
+
+## Use it in Jupyter
+
+A curated set of notebooks reproducing Chapter IV of the source thesis ships
+alongside the project at
+<https://github.com/miguelju/vle/tree/main/notebooks>. To run them in your own
+environment:
+
+```sh
+pip install "vle-thermo[plot]" jupyterlab
+git clone https://github.com/miguelju/vle.git
+cd vle/notebooks
+jupyter lab
+```
+
+For a zero-setup option, a ready-to-run Docker image is published at
+`ghcr.io/miguelju/vle-thermo`:
+
+```sh
+docker run --rm -p 8888:8888 ghcr.io/miguelju/vle-thermo:latest
+```
+
+## Origin
+
+Based on the thesis *"Desarrollo de un Programa Computacional para el Cálculo
+del Equilibrio Líquido Vapor de Mezclas Multicomponentes bajo el Ambiente
+Windows"* (Jackson & Mendible, Universidad Simón Bolívar, 1999), with
+additional models from Da Silva & Báez (1989). See the
+[research paper](https://github.com/miguelju/vle/tree/main/docs/en/research-paper)
+(English translation) for algorithms, parameters, and their academic references.
+
+## License
+
+MIT. See [LICENSE](https://github.com/miguelju/vle/blob/main/LICENSE).
+