Metadata-Version: 2.4
Name: caddforge-opencosmors
Version: 0.0.1
Summary: CADDForge-maintained redistribution of the openCOSMO-RS Python implementation.
Author: thmsg
Maintainer-email: Manuel Sellner <manuel.sellner@idorsia.com>
License-Expression: LGPL-3.0-only
Project-URL: Source, https://github.com/idorsia/caddforge-opencosmors
Project-URL: Issues, https://github.com/idorsia/caddforge-opencosmors/issues
Project-URL: Upstream source, https://github.com/TUHH-TVT/openCOSMO-RS_py
Project-URL: Upstream snapshot, https://github.com/TUHH-TVT/openCOSMO-RS_py/tree/64e42bbfa1d9eda93714d7a346d5cbfdeb8dc5d1
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: COPYING
License-File: COPYING.LESSER
License-File: NOTICE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: pandas
Requires-Dist: plotly
Requires-Dist: rdkit
Provides-Extra: release
Requires-Dist: build>=1.2; extra == "release"
Requires-Dist: twine>=6; extra == "release"
Requires-Dist: tomli>=2; python_version < "3.11" and extra == "release"
Dynamic: license-file

# caddforge-opencosmors

CADDForge-maintained redistribution of [openCOSMO-RS_py](https://github.com/TUHH-TVT/openCOSMO-RS_py),
with the original `opencosmorspy` import package. This is an independent
redistribution, not an official upstream release. Credit for the implementation
remains with the upstream authors.

Release candidate: **0.0.1**, based on upstream commit
[`64e42bbfa1d9eda93714d7a346d5cbfdeb8dc5d1`](https://github.com/TUHH-TVT/openCOSMO-RS_py/tree/64e42bbfa1d9eda93714d7a346d5cbfdeb8dc5d1) (upstream package metadata: `0.0.1`).
This is the first release under the maintained distribution name. Its version
sequence is independent of upstream. Scientific code, parameters, and original
test fixtures are unchanged.

```bash
python -m pip install caddforge-opencosmors==0.0.1
```

```python
from opencosmorspy import COSMORS, Parameterization

model = COSMORS(Parameterization("default_orca"))
```

The installation example applies after publication; this candidate is not yet
published. The distribution declares the Python libraries imported by upstream,
including its plotting helpers. Quantum-chemical input generation still requires
the external tools described below. Before replacing an existing `opencosmorspy`
distribution, uninstall it in your environment: the old and renamed distributions
share the same import package and must not be installed together.

The project is distributed under **LGPLv3**, following the upstream `LICENSE`
file and the upstream licence-change commit confirmed by the maintainer.
The older GPLv2 statement in the original README and setup metadata is stale.
The original README and build metadata are retained in `upstream-packaging/`
for provenance; they do not define this redistribution's licence metadata.
The unmodified `LICENSE`, `COPYING` (GPLv3), and `COPYING.LESSER` (LGPLv3)
accompany the source and wheel. See `RELEASING.md` for building and source
availability, and `UPSTREAM.json` for hashes of the unchanged runtime files.

Maintained source: [idorsia/caddforge-opencosmors](https://github.com/idorsia/caddforge-opencosmors).
Report redistribution issues in the [maintained issue tracker](https://github.com/idorsia/caddforge-opencosmors/issues).
Builds and tests run on branches and pull requests; pushing a matching `v0.0.1`
tag initiates the PyPI release workflow after successful validation.

## Upstream documentation

# openCOSMO-RS(py) package

## About 

This package is a fully python based implementation of the model COSMO-RS, supporting multiple segment descriptors.
Details about this implementation can be found in our publication:

https://www.sciencedirect.com/science/article/abs/pii/S0378381222000954


## Application 

The package can be installed via pip with the following command:
```
pip install git+https://github.com/TUHH-TVT/openCOSMO-RS_py
```

A short introduction on its use can be found in the examples directory.

To generate the needed quantum chemical input files using RDKit and ORCA with the CPCM module, please have a look here: https://github.com/TUHH-TVT/openCOSMO-RS_conformer_pipeline

## License

The upstream `LICENSE` file specifies LGPLv3; the original README's GPLv2 statement is outdated.

## Other COSMO-RS related projects

The reader might be also interested in the following related projects:
 - [openCOSMO-RS_cpp](https://github.com/TUHH-TVT/openCOSMO-RS_cpp)
 - [LVPP sigma profile database](https://github.com/lvpp/sigma)
 - [Benchmark COSMO-SAC implementation](https://github.com/usnistgov/COSMOSAC)
 - [Pysac](https://github.com/lvpp/pysac)
