CHANGELOG.md

v0.1.0:

First official release of aiida-hubbard, the official plugin for the HP code of Quantum ESPRESSO to the AiiDA platform. The following calculations, parsers, and workflows are provided:

Calculations

• HpCalculation: calculation plugin for hp.x

Parsers

• HpParser: parser for the hp.x calculation

Workflows

• HpBaseWorkChain: workflow to run a HpCalculation to completion
• HpParallelizeAtomsWorkChain: workflow to parallelize an hp.x calculation as independent atoms child subprocesses
• HpParallelizeQpointsWorkChain: workflow to parallelize an HpParallelizeAtomsWorkChain calculation as independent q-points child subprocesses
• HpWorkChain: workflow to run a manage parallel capabilities of hp.x, by proprerly calling the correct workchains
• SelfConsistentHubbardWorkChain: worfklow to calculate self-consistently the Hubbard parameters with on-the-fly nearest neighbours detection