Aiida-quantumespresso

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)

Features
- `Pw/CpCalculation`: allow explicitly specifying `ibrav` [[503]](https://github.com/aiidateam/aiida-quantumespresso/pull/503))
- `PwParser`: add support for output format of pw.x v6.6 [[552]](https://github.com/aiidateam/aiida-quantumespresso/pull/552)
- `ProjwfcParser`: add support for non-collinear and spinorbit calculations [[546]](https://github.com/aiidateam/aiida-quantumespresso/pull/546)
- `NamelistCalculation`: allow symlinking `parent_folder` instead of copying [[555]](https://github.com/aiidateam/aiida-quantumespresso/pull/555)

Bug fixes
- `PwParser`: fix bug in raw parsing of van der Waals and stress [[550]](https://github.com/aiidateam/aiida-quantumespresso/pull/550)
- `PwBaseWorkChain`: do no assume `output_band` exists in band sanity check [[544]](https://github.com/aiidateam/aiida-quantumespresso/pull/544)
- `PwBandsWorkChain`: properly mark optional outputs as not required [[571]](https://github.com/aiidateam/aiida-quantumespresso/pull/571)
- `PwBandsWorkChain`: incorrect number of bands for non-collinear spin [[570]](https://github.com/aiidateam/aiida-quantumespresso/pull570/)
- `PwBandStructureWorkChain`: add context argument to validator [[560]](https://github.com/aiidateam/aiida-quantumespresso/pull/560)
- Fix the incorrect usage of repository interface of `aiida-core` [[549]](https://github.com/aiidateam/aiida-quantumespresso/pull/549))

Dependencies
- Update to qe-tools 2.0.0rc1. [[529]](https://github.com/aiidateam/aiida-quantumespresso/pull/529)
- Increase minimum required `aiida-core` version to 1.3 [[573]](https://github.com/aiidateam/aiida-quantumespresso/pull/573))

Devops
- CI: add nightly build against `aiida-core/develop` [[568]](https://github.com/aiidateam/aiida-quantumespresso/pull/568)
- Pre-commit: move `pytest` and `pylint` config to `pyproject.toml` [[562]](https://github.com/aiidateam/aiida-quantumespresso/pull/562)

Changes
- Drop Python 2 support [[515]](https://github.com/aiidateam/aiida-quantumespresso/pull/515)
- Move calcfunctions to `aiida_quantumespresso.calculations.functions` [[520]](https://github.com/aiidateam/aiida-quantumespresso/pull/520)
- Replace builtin `BaseRestartWorkChain` with the one from `aiida-core` [[519]](https://github.com/aiidateam/aiida-quantumespresso/pull/519)

Features
- `PpCalculation`: reinstate the `settings` input node [[537]](https://github.com/aiidateam/aiida-quantumespresso/pull/537)
- `PpCalculation`: add support for retrieving and parsing multiple files [[533]](https://github.com/aiidateam/aiida-quantumespresso/pull/533)

Bug fixes
- `PpParser`: improve the Gaussian cube file parsing algorithm. [[535]](https://github.com/aiidateam/aiida-quantumespresso/pull/535)
- `PpParser`: fix whitespace bug in the `parse_gnuplot2D` method [[534]](https://github.com/aiidateam/aiida-quantumespresso/pull/534)
- Fix import or `URLError` which has been removed in `xmlschema` [[524]](https://github.com/aiidateam/aiida-quantumespresso/pull/524)

This is the first version to support `aiida-core~=1.0` and since the API of `aiida-core` changed significantly, the code of `aiida-quantumespresso` did as well.
This means that `aiida-quantumespresso` `v2.0` and `v3.0` are fundamentally incompatible, which is why we do not include an explicit change log list.

Minor release adding a new feature, fixing a critical bug in `PwParser` and reducing the size of the package

*Nota Bene*: due to a critical bug discoverd in the `PwParser` (see below) the parser version has been updated to `v2.1.0`.
Calculations parsed with an older version potentially contain incorrect reduced symmetries in the `output_parameters` node.
Instructions to check the version of the parser that was used, [can be found in the documentation](http://aiida-quantumespresso.readthedocs.io/en/latest/user_guide/calculation_plugins/pw.html#parser-version)

Improvements
- Added support for the `ATOMIC_FORCES` card in the `PwCalculation` plugin [[168]](https://github.com/aiidateam/aiida-quantumespresso/pull/168)
- Tests and fixture data have been removed from the main package, massively reducing distribution size [[154]](https://github.com/aiidateam/aiida-quantumespresso/pull/154)

Critical bug fixes
- The mapping of the raw symmetry operations onto a reduced set in the `PwParser` contained a bug and mapped incorrect rotations [[171]](https://github.com/aiidateam/aiida-quantumespresso/pull/171)

Minor bug fixes
- Fix a bug in `ProjwfcParser` where due to improper sorting, projections were associated with the wrong output files [[165]](https://github.com/aiidateam/aiida-quantumespresso/pull/165)
- Adapt the keyword `type` to `node_type` in the `Node.get_outputs` method [[143]](https://github.com/aiidateam/aiida-quantumespresso/pull/143)
- Fix a missing parameter in the string formatter of one of the error handlers of `PwBaseWorkChain` [[158]](https://github.com/aiidateam/aiida-quantumespresso/pull/158)