Aiida-quantumespresso

Patch release with some small bug fixes

Update to newer versions of Quantum ESPRESSO
- Add the input helper XML files for v6.0, v6.1 and v6.2 [[135]](https://github.com/aiidateam/aiida-quantumespresso/pull/135)

Bug fixes
- Parse the standard output in the `PwParser` even if XML file is missing in order to still get errors in output parameters [[133]](https://github.com/aiidateam/aiida-quantumespresso/pull/133)
- Bugfix for the `_error_handlers` list attribute from `BaseRestartWorkChain` that is now appended to the correct list[[127]](https://github.com/aiidateam/aiida-quantumespresso/pull/127)
- Number of minor bugfixes to the `PwParser` to adapt to the updated AiiDA API [[123]](https://github.com/aiidateam/aiida-quantumespresso/pull/123) [[#138]](https://github.com/aiidateam/aiida-quantumespresso/pull/138)
- Fix a bug causing cmdline args to be ignored in `namelists.py` [[122]](https://github.com/aiidateam/aiida-quantumespresso/pull/122)

Major release with a lot of new functionality, mostly centered around the workflows

Improvements
- Implemented the `BaseRestartWorkChain` which defines much of the required scaffolding for any base workchain that launches a calculation [[75]](https://github.com/aiidateam/aiida_core/pull/75)
- Add the `Q2rBaseWorkChain` and `MatdynBaseWorkChain` [[93]](https://github.com/aiidateam/aiida_core/pull/93)
- Use the update wrappers for `SeeKpath` in `aiida-core` in the `PwBandsWorkChain` [[104]](https://github.com/aiidateam/aiida_core/pull/104)
- Removed the use of `deepcopy` in all workchains, which can lead to bugs or unwanted duplication of nodes [[118]](https://github.com/aiidateam/aiida_core/pull/118)

Backwards incompatible changes
- Command line interface has been migrated to use `click` and are located in `aiida.cli` [[81]](https://github.com/aiidateam/aiida_core/pull/81)
- `PhBaseWorkChain`: input `parent_calc` was renamed to `parent_folder` [[87]](https://github.com/aiidateam/aiida_core/pull/87)

Calculations
- `PwCalculation`: bands are now parsed by default making use of the new `retrieve_temporary_file_list` concept in `aiida-core` [[36]](https://github.com/aiidateam/aiida_core/pull/36)
- `PwCalculation`: new option for `settings` to parse the atomic occupations [[55]](https://github.com/aiidateam/aiida_core/pull/55)
- `PwCalculation`: add parsing of the electronic and ionic dipole if `lelfield` is used [[105]](https://github.com/aiidateam/aiida_core/pull/105)

Parsers
- `Pw2wannier90Parser`: added the parser for the `Pw2wannier90Calculation` class [[38]](https://github.com/aiidateam/aiida_core/pull/38)

Workflows
- `PwBaseWorkChain`: added `output_band` as optional output node [[29]](https://github.com/aiidateam/aiida_core/pull/29)
- `PwBaseWorkChain`: added `output_array` as optional output node [[97]](https://github.com/aiidateam/aiida_core/pull/97)
- `PwBaseWorkChain`: implemented automatic parallelization [[39]](https://github.com/aiidateam/aiida_core/pull/39)
- `PhBaseWorkChain`: new optional input `only_initialization` to run an initialization calculation [[101]](https://github.com/aiidateam/aiida_core/pull/101)
- `PwRelaxWorkChain`: new optional input `kpoints_force_parity` for generation of kpoint mesh [[61]](https://github.com/aiidateam/aiida_core/pull/61)
- `PwRelaxWorkChain`: new optional input `max_meta_convergence_iterations` to limit the number of volume convergence steps [[66]](https://github.com/aiidateam/aiida_core/pull/66)
- `PwBandsWorkChain`: make relaxing of structure optional [[46]](https://github.com/aiidateam/aiida_core/pull/46)

Bug fixes
- `PwRelaxWorkChain`: fixed bug when both `clean_workdir` and `final_scf` were enabled [[59]](https://github.com/aiidateam/aiida_core/pull/59)
- `PwRelaxWorkChain`: properly unwrap the value of the `relaxation_scheme` input in the parameter input node of `PwCalculation` [[119]](https://github.com/aiidateam/aiida_core/pull/119)
- `PwBaseWorkChain`: correctly set `do_break` for the `ErrorHandlerReport` of certain error handlers [[113]](https://github.com/aiidateam/aiida_core/pull/113)

Minor patch release with some small bug fixes

Minor bug fixes
- Fix entry point for the `ForceconstantsData` class [[22]](https://github.com/aiidateam/aiida_core/pull/22)
- Fix entry point for the `PwimmigrantCalculation` class [[24]](https://github.com/aiidateam/aiida_core/pull/24)

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