Aiida-quantumespresso

This major release mainly provides support for `aiida-core` v2.0, as well as the `xspectra.x` code of Quantum ESPRESSO.
Version 7.1 of Quantum ESPRESSO is also now supported.
Note that in line with our new [compatibility policy](https://github.com/aiidateam/aiida-quantumespresso#compatibility-matrix), from this major version onwards we will no longer be supporting Quantum ESPRESSO versions below v6.6.

New

- `PhBaseWorkChain`: Add a first draft for the protocols [[810]](https://github.com/aiidateam/aiida-quantumespresso/pull/810)
- Add the `XspectraCalculation` and `XspectraParser` plugins [[815]](https://github.com/aiidateam/aiida-quantumespresso/pull/815)

Improvements

- `PwCalculation`: allow regex patterns in detect_important_message [[771]](https://github.com/aiidateam/aiida-quantumespresso/pull/771)
- Parsers: add exception title to `ERROR_UNEXPECTED_PARSER_EXCEPTION` [[793]](https://github.com/aiidateam/aiida-quantumespresso/pull/793)
- `CalcJob`: simplify `parent_folder` handling [[805]](https://github.com/aiidateam/aiida-quantumespresso/pull/805)
- `MatDynCalculation`: use validator to check `flfrc` input [[814]](https://github.com/aiidateam/aiida-quantumespresso/pull/814)
- `CpParser`: add stresses and fix for QE v7.0 [[786]](https://github.com/aiidateam/aiida-quantumespresso/pull/786)
- `PwParser`: Add support for QE v7.1 [[822]](https://github.com/aiidateam/aiida-quantumespresso/pull/822)

Bug Fixes

- `PhCalculation`: Fix bug when `only_initialization=True` [[813]](https://github.com/aiidateam/aiida-quantumespresso/pull/813)

Devops

- Devops: fix the nightly build [[784]](https://github.com/aiidateam/aiida-quantumespresso/pull/784)
- DevOps: Move the source directory into `src/` [[812]](https://github.com/aiidateam/aiida-quantumespresso/pull/812)
- DevOps: update nightly to show as failed on error [[817]](https://github.com/aiidateam/aiida-quantumespresso/pull/817)
- DevOps: only run Slack notification if tests failed [[819]](https://github.com/aiidateam/aiida-quantumespresso/pull/819)
- DevOps: address deprecation warnings [[820]](https://github.com/aiidateam/aiida-quantumespresso/pull/820)

Dependencies

- Dependencies: put upper limit markupsafe<2.1 [[790]](https://github.com/aiidateam/aiida-quantumespresso/pull/790)
- Dependencies: Update Python requirements [[803]](https://github.com/aiidateam/aiida-quantumespresso/pull/803)
- Dependencies: Update requirement for `aiida-core~=2.0` [[804]](https://github.com/aiidateam/aiida-quantumespresso/pull/804)
- Refactor: Additional compatibility for `aiida-core` v2.0 [[806]](https://github.com/aiidateam/aiida-quantumespresso/pull/806)
- Remove the use of deprecated distutils package [[808]](https://github.com/aiidateam/aiida-quantumespresso/pull/808)

New

- `PwParser`: Add support for QE v7.0 [[774]](https://github.com/aiidateam/aiida-quantumespresso/pull/774)

Bug Fixes

- Fix XML parsing for structures with numbered kinds [[770]](https://github.com/aiidateam/aiida-quantumespresso/pull/770)

Documentation

- Update pw_tutorial.rst [[769]](https://github.com/aiidateam/aiida-quantumespresso/pull/769)

Devops

- Add GitHub Actions workflow for continuous deployment [[776]](https://github.com/aiidateam/aiida-quantumespresso/pull/776)
- Adopt PEP 621 and move build spec to pyproject.toml [[779]](https://github.com/aiidateam/aiida-quantumespresso/pull/779)
- CI: update the GHA ci.yml workflow [[780]](https://github.com/aiidateam/aiida-quantumespresso/pull/780)
- Update pre-commit dependencies and configuration [[781]](https://github.com/aiidateam/aiida-quantumespresso/pull/781)
- CI: add the isort pre-commit hook [[781]](https://github.com/aiidateam/aiida-quantumespresso/pull/781)

Improvements
- `PhBaseWorkChain`: add handler for diagonalization errors [[757]](https://github.com/aiidateam/aiida-quantumespresso/pull/757)
- `PhBaseWorkChain`: add handler for `ERROR_SCHEDULER_OUT_OF_WALLTIME` [[754]](https://github.com/aiidateam/aiida-quantumespresso/pull/754)

Documentation
- Fix "suggest edit" link [[768]](https://github.com/aiidateam/aiida-quantumespresso/pull/768)

Packaging
- Add `calculations/helpers/*.xml` to `MANIFEST.in` [[760]](https://github.com/aiidateam/aiida-quantumespresso/pull/760)

In this minor version release we provide support for Quantum ESPRESSO v6.8 and add several improvements and bug fixes mostly related to input overrides and restarting calculations.
Another important addition is the introduction of [a compatibility policy for Quantum ESPRESSO](https://github.com/aiidateam/aiida-quantumespresso/blob/develop/README.md#compatibility-matrix), which will go into effect starting v4.0.0.

New

- `PwParser`: add support for QE v6.8 with new XML schema file [[717]](https://github.com/aiidateam/aiida-quantumespresso/pull/717)
- `PwBaseWorkChain`: handle diagonalization issues [[744]](https://github.com/aiidateam/aiida-quantumespresso/pull/744)

Improvements

- `PwBaseWorkChain`: add handler for intentional non-convergence [[695]](https://github.com/aiidateam/aiida-quantumespresso/pull/695)
- `PwBaseWorkChain`: make magnetism from `overrides` absolute [[731]](https://github.com/aiidateam/aiida-quantumespresso/pull/731)
- `PwBaseWorkChain`: Improve restart and validate inputs [[722]](https://github.com/aiidateam/aiida-quantumespresso/pull/722)
- `PwRelaxWorkChain`: do not override SYSTEM/nbnd in final scf if set. [[708]](https://github.com/aiidateam/aiida-quantumespresso/pull/708)
- `PwCalculation`: adjust parent_folder validation [[741]](https://github.com/aiidateam/aiida-quantumespresso/pull/741)
- `PwBaseWorkChain`: make overrides absolute [[741]](https://github.com/aiidateam/aiida-quantumespresso/pull/741)
- `projwfc.x`: parse from XML instead of parent calc [[747]](https://github.com/aiidateam/aiida-quantumespresso/pull/747)

Bug Fixes

- `PhCalculation`: use `verbosity` instead of `iverbosity` [[633]](https://github.com/aiidateam/aiida-quantumespresso/pull/633)
- Protocols: Add settings from `overrides` [[725]](https://github.com/aiidateam/aiida-quantumespresso/pull/725)
- `PhBaseWorkChain`: spec exposed outputs of incorrect process class [[732]](https://github.com/aiidateam/aiida-quantumespresso/pull/732)

Dependencies

- Temporarily set upper limit for `psycopg2` [[707]](https://github.com/aiidateam/aiida-quantumespresso/pull/707)

Documentation

- Docs: add compatibility policy for Quantum ESPRESSO [[737]](https://github.com/aiidateam/aiida-quantumespresso/pull/737)
- `README.md`: cleanup the syntax of compatibility matrix [[738]](https://github.com/aiidateam/aiida-quantumespresso/pull/738)
- `README.md`: add shields for Quantum ESPRESSO compatibility [[739]](https://github.com/aiidateam/aiida-quantumespresso/pull/739)

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)