Installation

How much you install depends on what you want to do.

You want to	Install
Build a k-mesh ladder, label convergence, read a published record	the package
Publish a dataset to PSDI	the package with the publish extra
Run the calculations yourself	the package, then AiiDA, then Quantum ESPRESSO

Only the last one needs the full stack, and it has two further stages:

1. install AiiDA and its local services on macOS;
2. add the Quantum ESPRESSO plugin, SCARF computer, pw.x code, and pseudopotentials.

Keep the complete QE workflow in one dedicated Python environment. Put other AiiDA workflow stacks in separate environments when their version constraints conflict.

Choose the next page

Install goldilocks-data Install AiiDA on macOS Add Quantum ESPRESSO and SCARF