Metadata-Version: 2.4
Name: brixta-cement-thermo
Version: 0.1.0
Summary: External GEMS/xGEMS thermodynamic runtime discovery and orchestration boundary for BRIXTA Cement.
License-Expression: MIT
Project-URL: Repository, https://github.com/habibieebhy/brixta-cement
Project-URL: Issues, https://github.com/habibieebhy/brixta-cement/issues
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Provides-Extra: dev
Requires-Dist: build>=1.2; extra == "dev"
Requires-Dist: pytest>=8; extra == "dev"
Requires-Dist: ruff>=0.12; extra == "dev"
Requires-Dist: twine>=6; extra == "dev"
Dynamic: license-file

# brixta-cement-thermo

`brixta-cement-thermo` is the BRIXTA thermodynamic integration boundary.

It does **not** implement Gibbs-energy minimization, cement thermodynamics,
activity models, or thermodynamic databases. Those belong to GEMS/xGEMS,
GEMS3K, ThermoFun and cement thermodynamic datasets such as Cemdata.

## 0.1.0

The first release intentionally contains only the runtime boundary:

- discover an importable `xgems` Python module
- verify that the modern `ChemicalEngine` API is exposed
- report Python / engine metadata
- optionally validate a configured GEMS standalone chemical-system path
- `brixta-thermo doctor`

No equilibrium calculation is claimed in `0.1.0`.

This mirrors the BRIXTA XRD strategy: validate the external scientific engine
first, then add a narrow, reproducible orchestration layer once a real cement
chemical system and dataset are available.

## Environment

Optional:

```bash
export BRIXTA_GEMS_SYSTEM="/path/to/exported/gems/system"
```

The configured path may be a directory or a specific exported GEMS input file.
BRIXTA does not invent or synthesize a GEMS chemical system.

## Architecture

```text
BRIXTA raw-mix chemistry / MaterialState
              |
      brixta-cement-thermo
              |
            xGEMS
              |
            GEMS3K
              |
     ThermoFun + Cemdata
```

The official GEMS workflow requires a defined chemical system/model/database
exported for standalone use. BRIXTA therefore treats those scientific assets as
external, versioned inputs rather than embedding guessed thermodynamic data.
