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Green/IntegralGeneration is a part of Green Software Toolkit and uses modified PySCF code to generate Ewald correction into Coulomb integrals.

Installation

Dependencies

Green/IntegralGeneration has the following required external dependencies

  • HDF5 library version >= 1.10.2
  • PySCF
  • NumPy
  • SciPy
  • h5py

Installation of Python package

We provide pre-built binaries for major Linux distributions and recent MacOS version via pip. For installation using pip simply type pip install green-igen. If pre-built binaries can not be used, package will be built from sources.

Acknowledgements

This work is supported by National Science Foundation under the award OCA-2310582

Project links

Data verified by PyPI on Jul 8, 2026
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Latest release

Owner

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1 maintainer

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Avatar for gauravharsha from gravatar.com gauravharsha

Credits

Author: Sergei Iskakov

GitHub Statistics

Data verified by PyPI on Jul 8, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License

MIT License

Requires

Python >=3.8

Provides Extra

tests

Classifiers

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This release

0.2.8 This release

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0.2.7

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0.2.6

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0.2.5

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0.2.4

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