Metadata-Version: 2.4
Name: nwchemex-friendzone
Version: 1.0.23
Summary: Provides SimDE compatible APIs so that NWChemEx can play nicely with its friends.
Author-email: zachcran <zachcran@iastate.edu>, jwaldrop107 <jwaldrop@ameslab.gov>
License-Expression: Apache-2.0
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: nwchemex-simde>=0.0.77
Provides-Extra: ase
Requires-Dist: ase; extra == "ase"
Provides-Extra: molssi
Requires-Dist: qcengine; extra == "molssi"
Requires-Dist: qcelemental; extra == "molssi"
Requires-Dist: networkx; extra == "molssi"
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Requires-Dist: numpy; extra == "test"
Provides-Extra: dev
Requires-Dist: nwchemex-friendzone[test]; extra == "dev"
Requires-Dist: tox; extra == "dev"
Requires-Dist: pre-commit; extra == "dev"
Dynamic: license-file

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FriendZone
==========

[![Nightly Workflow](https://github.com/NWChemEx/FriendZone/actions/workflows/nightly.yaml/badge.svg)](https://github.com/NWChemEx/FriendZone/actions/workflows/nightly.yaml)

[Documentation](https://nwchemex.github.io/FriendZone)

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](https://github.com/NWChemEx/SimDE) (and
[NWChemEx](https://github.com/NWChemEx/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](https://github.com/CMakePP/CMaize) library for configuration and
building. This means that installation is usually achieved via a variation on:

```.sh
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](https://nwchemex.github.io/FriendZone/installation.html).

# Contributing

- [Contributor Guidelines](https://github.com/NWChemEx/.github/blob/1a883d64519f62da7c8ba2b28aabda7c6f196b2c/.github/CONTRIBUTING.md)
- [Contributor License Agreement](https://github.com/NWChemEx/.github/blob/master/.github/CONTRIBUTING.md#contributor-license-agreement-cla)
- [Developer Documentation](https://nwchemex.github.io/FriendZone/developer/index.html)
- [Code of Conduct](https://github.com/NWChemEx/.github/blob/master/.github/CODE_OF_CONDUCT.md)

# 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.
