Metadata-Version: 2.5
Name: mk2ct
Version: 0.0.1.dev0
Summary: Converts DFT-based microkinetics data (ASE databases, reaction CSVs, activation-energy JSONs) into Cantera-compatible YAML reaction models
Project-URL: Homepage, https://github.com/haruyuki-oda/mk2ct
Project-URL: Repository, https://github.com/haruyuki-oda/mk2ct
Project-URL: Issues, https://github.com/haruyuki-oda/mk2ct/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: ase,cantera,density-functional-theory,heterogeneous-catalysis,kinetic-property,microkinetics,reaction-mechanism,thermodynamic-property
Classifier: Development Status :: 1 - Planning
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
Requires-Python: >=3.12
Requires-Dist: art>=5.0
Requires-Dist: ase>=3.22
Requires-Dist: cantera<3.3,>=3.0
Requires-Dist: graphviz>=0.20
Requires-Dist: more-itertools>=8.0
Requires-Dist: numpy>=1.21
Requires-Dist: pandas>=1.3
Requires-Dist: psutil>=5.9
Requires-Dist: pydantic>=2.0
Requires-Dist: pyyaml>=6.0
Requires-Dist: rich>=13.0
Requires-Dist: scipy>=1.7
Requires-Dist: tqdm>=4.0
Description-Content-Type: text/markdown

# mk2ct

**This is a placeholder release. It contains no working implementation.**

`mk2ct` will convert DFT-based microkinetics data — ASE databases,
elementary-reaction CSVs and activation-energy JSONs — into
Cantera-compatible YAML reaction models for gas-phase and surface
catalysis.

## Status

This release (`0.0.1.dev0`) exists to reserve the package name on PyPI
while the project is prepared for public release. It ships the package
layout and the intended public API — module structure, class names and
function signatures — so that the shape of the eventual interface is
visible. **Every function and method raises `NotImplementedError`.**

Installing this release will not get you a working tool. The full
implementation is planned for `v1.0`.

## Planned public API

```python
from mk2ct import create_surface_model

yaml_text = create_surface_model(
    reactions_csv="surface_reactions.csv",
    asedb_path="catalyst.db",
    Ea_data="Ea.json",
    site_density=2.72e-9,
)
```

## 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`.

## Links

- Repository: https://github.com/haruyuki-oda/mk2ct
- Issues: https://github.com/haruyuki-oda/mk2ct/issues

Both become available when the project is published.
