A Python client based on QCPortal for Open Drug Discovery (ODD) QM large scale data generation.
Project description
openfractal-client
A Python client based on QCPortal for Open Drug Discovery (ODD) QM large scale data generation.
Development lifecycle
Setup dev environment
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:
pytest
Changelogs
See the latest changelogs at CHANGELOG.md.
License
Under the Apache-2.0 license. See LICENSE.
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Source Distribution
openfractal_client-0.0.0.tar.gz
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