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@bastonero bastonero released this 17 Feb 14:17
· 3 commits to master since this release
v0.1.0
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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
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