First official release of `aiida-quantumespresso`, the official plugin for Quantum ESPRESSO to the AiiDA platform.
The following calculations, data classes, parsers and workflows are provided:
Calculations
- `CpCalculation`: calculation plugin for `cp.x`
- `DosCalculation`: calculation plugin for `dos.x`
- `MatdynCalculation`: calculation plugin for `matdyn.x`
- `NebCalculation`: calculation plugin for `neb.x`
- `PhCalculation`: calculation plugin for `ph.x`
- `PpCalculation`: calculation plugin for `pp.x`
- `ProjwcCalculation`: calculation plugin for `projwfc.x`
- `PwCalculation`: calculation plugin for `pw.x`
- `PwimmigrantCalculation`: to import an already completed `pw.x` into AiiDA
- `Q2rCalculation`: calculation plugin for `q2r.x`
Data
- `ForceconstantsData`: data class for force constants produced by `q2r.x`
Parsers
- `CpParser`: parser for the `cp.x` calculation
- `DosParser`: parser for the `dos.x` calculation
- `MatdynParser`: parser for the `matdyn.x` calculation
- `NebParser`: parser for the `neb.x` calculation
- `PhParser`: parser for the `ph.x` calculation
- `ProjwfcParser`: parser for the `projwfc.x` calculation
- `PwParser`: parser for the `pw.x` calculation
- `Q2rParser`: parser for the `q2r.x` calculation
Workflows
- `PhBaseWorkChain`: workflow to run a `PhCalculation` to completion
- `PwBaseWorkChain`: workflow to run a `PhCalculation` to completion
- `PwRelaxWorkChain`: workflow to run a `PhCalculation` to completion
- `PwBandsWorkChain`: workflow to run a `PhCalculation` to completion
- `PwBandStructureWorkChain`: workflow to run a `PhCalculation` to completion