Getting Started with NWChemEx

Superficially the NWChemEx documentation is split into three types of documentation, depending on the role you occupy while interacting with NWChemEx: an end-user, a collaborator, or a developer. The roles are not exclusive, e.g., most developers will be end-users at some point. Nonetheless, start by asking yourself: “How do I plan to use NWChemEx?”

If you answered along the lines of:

1. “I want to run a computational chemistry calculation.”

   • Congratulations!!! You are an end-user.

2. “I want to interface my existing code with NWChemEx.”

   • Awesome!!! You are a collaborator.

3. “I want to contribute source code directly to NWChemEx.”

   • Welcome to the team!!! You are a developer.

   • A link to the developer documentation can be found here

   • The developer documentation is hosted out of the DeveloperTools repo. The documentation references scripts and other tools located in that repo.

4. “I want to do something else.”

   • Either NWChemEx is not the project for you or we missed a scenario. Feel free to contact us using GitHub Disscussions