Metadata-Version: 2.5
Name: rxn-graph
Version: 0.0.1.dev0
Summary: Interactive flow-rate diagram visualizer for microkinetic reaction networks, parsing Cantera gas and surface mechanisms into filtered, publication-quality directed graphs
Project-URL: Homepage, https://github.com/haruyuki-oda/rxn_graph
Project-URL: Repository, https://github.com/haruyuki-oda/rxn_graph
Project-URL: Issues, https://github.com/haruyuki-oda/rxn_graph/issues
Author-email: Haruyuki Oda <oda.haruyuki.44n@asagi.waseda.jp>
Maintainer-email: Haruyuki Oda <oda.haruyuki.44n@gmail.com>
License: GPL-3.0-or-later
License-File: LICENSE
Keywords: cantera,flux-analysis,graph-visualization,microkinetics,reaction-network
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Visualization
Requires-Python: >=3.12
Requires-Dist: cantera<3.3,>=3.0
Requires-Dist: dash-cytoscape>=1.0
Requires-Dist: dash>=2.0
Requires-Dist: h5py>=3.0
Requires-Dist: matplotlib>=3.6
Requires-Dist: networkx>=3.1
Requires-Dist: numpy>=1.22
Requires-Dist: pandas>=1.5
Requires-Dist: pydantic>=2.0
Requires-Dist: pyvis>=0.3
Requires-Dist: pyyaml>=6.0
Provides-Extra: dev
Requires-Dist: black<27,>=26.5; extra == 'dev'
Requires-Dist: mypy>=1.0; extra == 'dev'
Requires-Dist: pre-commit>=3.0; extra == 'dev'
Requires-Dist: pytest-cov>=4.0; extra == 'dev'
Requires-Dist: pytest>=7.0; extra == 'dev'
Requires-Dist: ruff>=0.1; extra == 'dev'
Description-Content-Type: text/markdown

# rxn-graph

**This is a placeholder release. It does not do anything yet.**

`rxn-graph` will be an interactive flow-rate diagram visualizer for
microkinetic reaction networks. It reads Cantera gas and surface
mechanisms and turns the resulting reaction fluxes into filtered,
publication-quality directed graphs.

## Status

This release (`0.0.1.dev0`) exists to reserve the package name on PyPI
while the public repository is being prepared. It ships the intended
public API — class names, method signatures, type annotations and
docstrings — so that the shape of the package is visible early, but
**every method raises `NotImplementedError`**:

```python
>>> from rxn_graph import MergedPhase
>>> MergedPhase.from_yaml("mech.yaml")
NotImplementedError: planned for v1.0
```

Do not depend on this release for anything. Wait for the first
functional version.

## Planned public API

| Object | Purpose |
| --- | --- |
| `MergedPhase` | Unified wrapper over a Cantera gas `Solution` and a surface `Interface` |
| `PhaseReaderBase` | Abstract read-only accessor for species, reactions and rates of progress |
| `PhaseGraphConverter` | Builds a flow-rate graph from a single mechanism state |
| `PhaseHistGraphConverter` | Builds a flow-rate graph from a time-resolved solution history |

## Requirements

Python 3.12 or newer.

## Author

Haruyuki Oda — [ORCID 0000-0002-8181-9856](https://orcid.org/0000-0002-8181-9856)
(Waseda University; NIMS)

## License

GPL-3.0-or-later. See [LICENSE](LICENSE).
