FriendZone

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Documentation

Provides SimDE compatible APIs so that NWChemEx can play nicely with its friends, i.e., this repo wraps existing electronic structure packages in modules so they can be called as submodules in NWChemEx.

Friends

Packages supported through FriendZone include:

  • NWChem

Warnings

Existing packages come with a lot of different licenses. At the moment we only consider interfaces to packages that have licenses compatible with SimDE (and NWChemEx).

Many of the other packages are by default configured/called suboptimally and thus the modules in this repo should NOT be used for direct timing comparisons unless otherwise noted. Performance contributions are greatly appreciated.

Installation

As with the majority of the NWChemEx stack, FriendZone uses CMake and the CMaize library for configuration and building. This means that installation is usually achieved via a variation on:

git clone https://github.com/NWChemEx/FriendZone
cd FriendZone
cmake -H. -Bbuild -D...
cmake --build build --target install

More detailed install instructions can be found here.

Contributing

Acknowledgments

This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.

Key dates

PyPI data
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Latest release

1 maintainer

PyPI data
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Avatar for rmrichard from gravatar.com rmrichard

Credits

Author: zachcran

License expression

Apache-2.0
View SPDX License List

Requires

Python >=3.10

Provides Extra

ase molssi test dev

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