Metadata-Version: 2.4
Name: GNNPCSAFTPropertyPackage
Version: 0.2.0
Summary: GNNPCSAFT CAPE-OPEN Property Package
License-Expression: GPL-3.0-or-later
Keywords: pcsaft,graph-neural-network,gnn,equation-of-state,chemical-engineering,thermodynamics,CAPE-OPEN,simulation,pcp-saft,pc-saft
Author: wildsonbbl
Author-email: wil_bbl@hotmail.com
Maintainer: wildsonbbl
Maintainer-email: wil_bbl@hotmail.com
Requires-Python: >=3.10
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: End Users/Desktop
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Software Development :: Libraries
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Provides-Extra: dev
Requires-Dist: comtypes (>=1.4.16) ; sys_platform == "win32"
Requires-Dist: gnnepcsaft_mcp_server (>=0.5.9)
Requires-Dist: ipywidgets ; extra == "dev"
Requires-Dist: matplotlib ; extra == "dev"
Requires-Dist: psutil (>=7.2.2)
Requires-Dist: pylint ; extra == "dev"
Requires-Dist: pytest ; extra == "dev"
Project-URL: Issues, https://github.com/wildsonbbl/GNNPCSAFTcapeopen/issues
Project-URL: Repository, https://github.com/wildsonbbl/GNNPCSAFTcapeopen
Description-Content-Type: text/markdown

# GNNPCSAFT CAPE-OPEN

GNNPCSAFT CAPE-OPEN is a Property Package [CAPE-OPEN](https://www.colan.org/) implementation of [our project](https://github.com/wildsonbbl/gnnepcsaft/) that focuses on using Graph Neural Networks ([GNN](https://en.wikipedia.org/wiki/Graph_neural_network)) to estimate the pure-component parameters of the Equation of State [PC-SAFT](https://en.wikipedia.org/wiki/PC-SAFT). We developed this app so the scientific community can access the model's results easily.

[FeOs](https://github.com/feos-org/feos) is used for PC-SAFT thermodynamic calculations such as VLE. [Comtypes](https://pypi.org/project/comtypes/) is used to implement the CAPE-OPEN COM interfaces. Only Windows is supported for now.

Other implementations with GNNPCSAFT:

- [GNNPCSAFT CLI](https://github.com/wildsonbbl/gnnepcsaftcli)
- [GNNPCSAFT APP](https://github.com/wildsonbbl/gnnpcsaftapp)
- [GNNPCSAFT MCP](https://github.com/wildsonbbl/gnnepcsaft_mcp_server)
- [GNNPCSAFT Webapp](https://github.com/wildsonbbl/gnnepcsaftwebapp)
- [GNNPCSAFT Chat](https://github.com/wildsonbbl/gnnpcsaftchat)

## How to Use

### Installation

You need [Python](https://www.python.org/) installed.

### Installing the GNNPCSAFT CAPE-OPEN Property Package Server

```bash
pip install GNNPCSAFTPropertyPackage
```

### Registering the Server

```bash
GNNPCSAFTPropertyPackage.exe -regserver
```

After registering the server, you can use it in any CAPE-OPEN compliant software.

### Unregistering the Server

```bash
GNNPCSAFTPropertyPackage.exe -unregserver
```

---

## License

GNU General Public License v3.0

