Marnik Bercx
Marnik Bercx
Currently, only `WorkChain` classes use the `ProtocolMixin` class utilities and define a `get_builder_from_protocol()` method. I see no reason why `CalcJob` classes couldn't also benefit from such a method. There are...
I'm typically not using the factories, but prefer directly importing the classes directly from the modules. This does mean I have to go down three or four levels of modules...
Now that `aiida-core` has support for specifying the `additional_retrieve_list` setting as an option a `CalcJob`: https://github.com/aiidateam/aiida-core/commit/17b77181d87abed9211fdaf1f432e00e276c1c11 We should deprecate the use of this setting and remove it in the next...
Currently the automatically generated parts of the documentation are still in RestructuredText: - [ ] The autodoc generation of the API. There is also https://sphinx-autodoc2.readthedocs.io/en/latest/index.html. I remember there was a...
When a user tries to use a pseudopotential family that isn't installed, e.g.: ```python from aiida import orm, load_profile from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain load_profile('dev') structure = orm.load_node(15151) # Si code...
Currently a lot of validation is still done in the `prepare_for_submission()` method, for example: https://github.com/aiidateam/aiida-quantumespresso/blob/cc29488c9e450bac5af7d28ee3f79ab8bcb01b6a/src/aiida_quantumespresso/calculations/__init__.py#L445-L452 This is bad practise, since it's detrimental to user experience for two reasons: 1. The...
The `PwBaseWorkChain` currently doesn't add the outputs of the wrapped `PwCalculation` when it is `Finished` but with a non-zero exit code: ```console (aiida-super) aiida@prnmarvelsrv3:~/envs/aiida-super$ verdi process show 1988400 Property Value...
Currently the `EpwCalculation` expects both the `parent_folder_nscf` and `parent_folder_ph` inputs to start from. However, an `epw.x` calculation can also be restarted from a previous one, and this is an often...
Understanding and implementing all the restarting use cases in Quantum ESPRESSO is not for the faint of heart. We've done a lot of work lately on improving the restart functionality...
I was recently contacted by @luqmansaleem99 to help him with calculating the SLME. He seems to have since found this repository and already raised an issue. It's been a while,...