Metadata-Version: 2.1
Name: openfractal-client
Version: 0.0.0
Summary: A Python client based on QCPortal for Open Drug Discovery (ODD) QM large scale data generation.
Author-email: Hadrien Mary <hadrien@valencediscovery.com>
License: Apache
Project-URL: Source Code, https://github.com/OpenDrugDiscovery/openfractal-client
Project-URL: Bug Tracker, https://github.com/OpenDrugDiscovery/openfractal-client/issues
Project-URL: Documentation, https://github.com/OpenDrugDiscovery/openfractal-client
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Healthcare Industry
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Medical Science Apps.
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE

# openfractal-client

[![test](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/test.yml/badge.svg)](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/test.yml)
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[![docker](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/docker.yml/badge.svg)](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/docker.yml)
[![code-check](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/code-check.yml/badge.svg)](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/code-check.yml)
[![doc](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/doc.yml/badge.svg)](https://github.com/OpenDrugDiscovery/openfractal-client/actions/workflows/doc.yml)

A Python client based on [QCPortal](https://github.com/MolSSI/QCFractal) for Open Drug Discovery (ODD) QM large scale data generation.

## Development lifecycle

### Setup dev environment

```bash
micromamba create -n openfractal -f env.yml
micromamba activate openfractal

# Install the git version of QCPortal
pip install --no-deps git+https://github.com/MolSSI/QCFractal.git@c00627258f9344b4b35a7583ee4a9cc5ff2de3e8#subdirectory=qcportal
pip install --no-deps git+https://github.com/MolSSI/QCFractal.git@c00627258f9344b4b35a7583ee4a9cc5ff2de3e8#subdirectory=qcfractalcompute

# Install openfractal-client lib
pip install -e .
```

### Tests

You can run tests locally with:

```bash
pytest
```

## Changelogs

See the latest changelogs at [CHANGELOG.md](./CHANGELOG.md).

## License

Under the Apache-2.0 license. See [LICENSE](LICENSE).
