Documentation

The Simulation Development Environment (SimDE) includes software designed to facilitate the creation of modular computational chemistry software. The name "Development Environment" is an unfortunate misnomer, as SimDE is really a software development kit.

Features

SimDE functions as a bit of a meta-target in that one of its primary goals is to provide a single software package which provides:

• PluginPlay - a framework for managing modular, performant, scientific software.
• Chemist - a set of high-performance data structures for computational chemistry.
• Standardized property types for computational chemistry.

In turn, developers need only pull SimDE and they are ready to start writing computational chemistry plugins that are compatible with PluginPlay and the NWChemEx community's ecosystem.

Installation

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

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

More detailed install instructions can be found here.

Contributing

• Contributor Guidelines
• Contributor License Agreement
• Developer Documentation
• Code of Conduct

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.