Aiida-quantumespresso

This patch release fixes several bugs in the protocols feature, adds support for the `CutoffsPseudoPotentialFamily` introduced in `aiida-pseudo==0.6.1` and adapts the `ProtocolMixin` class so it can also be used by other packages.
The legacy `PwBandStructureWorkChain` is now also fully deprecated and will be removed in the next major release.
It has been replaced by the `PwBandsWorkChain`, which is now equipped with its own protocol through the `get_builder_from_protocol()` method.

Improvements
- `ProtocolMixin`: increase flexibility and usability for other packages [[678]](https://github.com/aiidateam/aiida-quantumespresso/pull/678)
- Protocols: Add support for `CutoffsPseudoPotentialFamily` [[684]](https://github.com/aiidateam/aiida-quantumespresso/pull/684)

Bug Fixes
- Protocols: Add usage of metadata and parallelisation `overrides` [[652]](https://github.com/aiidateam/aiida-quantumespresso/pull/652)
- `PwBaseWorkChain`: fix bug in `validate_resources` validator [[683]](https://github.com/aiidateam/aiida-quantumespresso/pull/683)

Deprecation
- `PwBandStructureWorkChain`: Deprecate and fix [[688]](https://github.com/aiidateam/aiida-quantumespresso/pull/688)

Dependencies
- Dependencies: update to `aiida-pseudo==0.6.0` [[671]](https://github.com/aiidateam/aiida-quantumespresso/pull/#671)

Documentation
- Docs: fix `gamma_only` value in `settings_dict` [[672]](https://github.com/aiidateam/aiida-quantumespresso/pull/#672)

Devops
- CI: use `postgres-12` for Github Actions since `ubuntu-latest` was updated to Ubuntu Focal 20.04 [[674]](https://github.com/aiidateam/aiida-quantumespresso/pull/#674)

Features
Add the `PdosWorkChain` (418)
Add support for `pw.x` and `cp.x` v6.7 (626)
`PwCalculation`: Add parsing of up/dw Fermi energy (622)

Changes
Add support for Python 3.9 (666)
`PwRelaxWorkChain`: remove compatibility for volume optimization (only affects the input generation protocols added in beta phase in `v3.3.0`) (660)
`RelaxType`: Rename `ATOMS` to `POSITIONS`(only affects the input generation protocols added in beta phase in `v3.3.0`) (658)

Bug fixes
- Protocols: fix unintended mutation of `overrides` dictionary passed as argument [[650]](https://github.com/aiidateam/aiida-quantumespresso/pull/#650)
- Protocols: fix ionic convergence thresholds for `fast` protocol [[642]](https://github.com/aiidateam/aiida-quantumespresso/pull/#642)

Dependencies
- Update requirement to `aiida-pseudo~=0.5.0` [[646]](https://github.com/aiidateam/aiida-quantumespresso/pull/#646)

Devops
- Fix nightly build vs `aiida-core` develop branch by dropping Python 3.6 and install `aiida-core` before `aiida-quantumespresso` [[646]](https://github.com/aiidateam/aiida-quantumespresso/pull/#646)
- Fix documentation and add tox configuration [[643]](https://github.com/aiidateam/aiida-quantumespresso/pull/#643)

The input generation protocols are a new feature that are now in a beta stage.
The API might still change in future releases, and it has not been fully tested.

Features
- **BETA** Add input generation protocols for the pw.x work chains [[608]](https://github.com/aiidateam/aiida-quantumespresso/pull/608), [[#616]](https://github.com/aiidateam/aiida-quantumespresso/pull/616), [[#631]](https://github.com/aiidateam/aiida-quantumespresso/pull/631), [[#632]](https://github.com/aiidateam/aiida-quantumespresso/pull/631), [[#634]](https://github.com/aiidateam/aiida-quantumespresso/pull/634), [[#635]](https://github.com/aiidateam/aiida-quantumespresso/pull/635), [[#638]](https://github.com/aiidateam/aiida-quantumespresso/pull/638)
- `CpCalculation`: add support for `AUTOPILOT` mode [[455]](https://github.com/aiidateam/aiida-quantumespresso/pull/455)
- `PwCalculation`: add explicit `parallelization` input port [[554]](https://github.com/aiidateam/aiida-quantumespresso/pull/554)
- `ProjwfcParser`: support kind names with numerals, dashes and underscores [[591]](https://github.com/aiidateam/aiida-quantumespresso/pull/591)

Improvements
- `PwRelaxWorkChain`: expose `PwBaseWorkChain` separately for final SCF [[569]](https://github.com/aiidateam/aiida-quantumespresso/pull/569)
- Replace old format string interpolation with f-strings [[579]](https://github.com/aiidateam/aiida-quantumespresso/pull/579)
- `Parsers`: remove explicit check for the retrieved folder's existence [[580]](https://github.com/aiidateam/aiida-quantumespresso/pull/580)
- `BasePwCpInputGenerator`: remove duplicate setting cmdline arguments [[585]](https://github.com/aiidateam/aiida-quantumespresso/pull/585)
- `PpParser`: reduce memory usage by deleting raw data once parsed [[587]](https://github.com/aiidateam/aiida-quantumespresso/pull/587)
- `ForceConstantsData`: add `filename` and `**kwargs` to constructor [[599]](https://github.com/aiidateam/aiida-quantumespresso/pull/599)
- `PwBaseWorkChain`: restart from scratch when convergence not reached [[604]](https://github.com/aiidateam/aiida-quantumespresso/pull/604)
- `PwParser`: ignore stress threshold if `CELL.cell_dofree != 'all'` [[613]](https://github.com/aiidateam/aiida-quantumespresso/pull/613)
- `PwBaseWorkChain`: add report on disabling bands sanity check [[629]](https://github.com/aiidateam/aiida-quantumespresso/pull/629)

Deprecated
- `PwBaseWorkChain`: deprecate the `pseudo_family` input [[603]](https://github.com/aiidateam/aiida-quantumespresso/pull/603)
- `PwRelaxWorkChain`: replace `relaxation_scheme` with `relax_type` [[614]](https://github.com/aiidateam/aiida-quantumespresso/pull/614)
- `PwRelaxWorkChain`: deprecate the `final_scf` input [[569]](https://github.com/aiidateam/aiida-quantumespresso/pull/569)

Removed
- Remove parser information from `output_parameters` [[597]](https://github.com/aiidateam/aiida-quantumespresso/pull/597)

Bug Fixes
- Fix minor bug in `utils.protocols._get_all_protocol_modifiers` [[592]](https://github.com/aiidateam/aiida-quantumespresso/pull/592)
- `PwCalculation`: fix bug when `hubbard_file` is specified [[596]](https://github.com/aiidateam/aiida-quantumespresso/pull/596)
- `ProjwfcParser`: fix bug in case of for more than 1000 orbitals [[624]](https://github.com/aiidateam/aiida-quantumespresso/pull/624)

Dependencies
- Drop support for Python 3.5 [[578]](https://github.com/aiidateam/aiida-quantumespresso/pull/578)
- Add support for `aiida-pseudo` [[581]](https://github.com/aiidateam/aiida-quantumespresso/pull/581), [[#630]](https://github.com/aiidateam/aiida-quantumespresso/pull/630)
- Update the `aiida-pseudo` requirements [[609]](https://github.com/aiidateam/aiida-quantumespresso/pull/609)

Devops
- Add the `Framework :: AiiDA` trove classifier to the package [[584]](https://github.com/aiidateam/aiida-quantumespresso/pull/584)
- CLI: add tests for the process launch commands [[589]](https://github.com/aiidateam/aiida-quantumespresso/pull/589)
- Pre-commit: re-enable formatting after `define` methods [[619]](https://github.com/aiidateam/aiida-quantumespresso/pull/619)

Improvements
- `PpParser`: reduce memory usage by deleting raw data once parsed [[587]](https://github.com/aiidateam/aiida-quantumespresso/pull/587)
- `ProjwfcParser`: support kind names with numerals, dashes and underscores [[591]](https://github.com/aiidateam/aiida-quantumespresso/pull/591)