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  • License: MIT License
  • Author: Sergei Iskakov
  • Requires: Python >=3.8
  • Provides-Extra: tests
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Project description

GitHub license GitHub license

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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

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  • License: MIT License
  • Author: Sergei Iskakov
  • Requires: Python >=3.8
  • Provides-Extra: tests
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0.2.7

0.2.6

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