caddforge-opencosmors

CADDForge-maintained redistribution of 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 (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.

python -m pip install caddforge-opencosmors==0.0.1

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. Report redistribution issues in the maintained issue tracker. 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
• LVPP sigma profile database
• Benchmark COSMO-SAC implementation
• Pysac