Documentation

NWChemEx is an electronic structure package focusing on high-performance computing and reduced scaling methodologies. NWChemEx attempts to break from the traditional "monolithic" electronic structure package by decomposing the overall package into smaller, independent packages called plugins. Each plugin is its own GitHub repository and can be used as is, without the rest of NWChemEx (aside from any needed dependencies).

Features

The NWChemEx repository is essentially a meta-target which brings together the many modular components developed by the NWChemEx community.

Plugins

• SCF - a plugin containing GPU-enabled implementations of Hartree-Fock and Density Functional Theory with a focus on reduced scaling variants.
• FriendZone - a plugin containing interfaces to software packages maintained by the broader computational chemistry community.

Productivity

• SimDE - a software developer kit which facilitates writing modular computational chemistry plugins compatible with PluginPlay and NWChemEx.

Installation

NWChemEx ultimately uses CMake for configuring and building. This means that installation is usually achieved via a variation on:

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

More detailed install instructions can be found here.

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.