Marnik Bercx

`verdi calcjob cleanworkdir`: Add option for work chain

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### Is your feature request related to a problem? Please describe A user on the mailing list wanted to clean the remote directories of all calculation jobs executed within a...

`PwBaseWorkChain`: Always do full restart for `ERROR_OUT_OF_WALLTIME`

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Fixes #968 The current error handler for the `ERROR_OUT_OF_WALLTIME` exit code of the `PwCalculation` will restart from scratch in case the structure has changed during the `pw.x` run, as is...

Based on more extensive tests that also involved a broad range of smearings, a new set of protocols were devised: | Name | Smearing (Ry) | k-points distance (1/A) |...

👌 `PwBaseWorkChain`: Improve handling of SCF convergence issues

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Fixes #961 The current error handler for the `PwBaseWorkChain` that deals with SCF convergence issues only tries to reduce the `mixing-beta` by 20% each time the calculation fails, and doesn't...

`PwRelaxWorkChain`: Revisit work chain logic

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Fixes #733 Fixes #705 Will write full commit message when all changes are agreed upon.

`PwCalculation`: Incorrect exit message for `ERROR_CHARGE_IS_WRONG`

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Just noticed this beautiful copy-pasta: https://github.com/aiidateam/aiida-quantumespresso/blob/7a303f9e10ff6dd9eae652b4f2d8ad2c482022d6/src/aiida_quantumespresso/calculations/pw.py#L155-L156 That apparently has managed to avoid being spotted for over 4 years, since it was added in https://github.com/aiidateam/aiida-quantumespresso/commit/4fc9e12826ed79ce5fe4c04d79259b8b9a3f82d4. ^^ @sphuber do you remember what...

Fixes #917

In https://github.com/aiidateam/aiida-quantumespresso/pull/756, a large refactoring is done to rely on a `BaseParser` parent class for all the parsers except `PwParser`, since this is a rather massive beast that is also...

Drop `output_` prefix in output ports

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Currently a lot of the outputs have `output_` as a prefix in their port names, e.g.: https://github.com/aiidateam/aiida-quantumespresso/blob/3578a9d08af5e8cdd0851f852185bce2f2c7bd51/src/aiida_quantumespresso/calculations/pw.py#L76-L85 This is a bit redundant. It means we have to type e.g.: ```python...

📚 Docs: Add first version of `PwRelaxWorkChain` how to

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First version of the How-to section on the `PwRelaxWorkChain`. Describes basic usage via the `get_builder_from_protocol()` method, as well as determining the basic degrees of freedom using the `RelaxType` enum.