Marnik Bercx

Add the `create_magnetic_allotrope` function

13

Fixes #639 In order to pass on the magnetic configuration between calculations, the structure used for the follow-up calculation needs to have the right kinds to be able to properly...

`ProjwfcParser`: Parse projections from XML

2

Currently the projections on the atomic wave functions are parsed from the `stdout` of the `projwfc.x` code. However, it turns out there is a nicely formatted XML that stores there...

`PwBandsWorkChain`: default `diagonalization` set to `'cg'`?

1

The `PwBandsWorkChain` automatically sets the `diagonalization` setting to 'cg' inside the `run_bands` step of the outline: https://github.com/aiidateam/aiida-quantumespresso/blob/35d934edad8b0c547b01bceac2e1c9b6d3163032/src/aiida_quantumespresso/workflows/pw/bands.py#L265-L267 1. I think it would be better if this default is moved to...

Currently, the `Q2rCalculation` and `MatDynCalculation` plugins do not support electron-phonon calculations, since data related to the electron-phonon coefficients is stored in the `elph_dir` and this is not symlinked/copied from the...

Error during conversion of walltime during parsing of `pw.x` calculation

1

Reported by @Ezio-droid in https://github.com/aiidateam/aiida-core/discussions/5452 --- Hi all, I am following the tutorial given [on following link](https://aiida-tutorials.readthedocs.io/en/tutorial-qe-short/source/sections/qe.html#importing-a-structure-and-inspecting-it). And while I was seeing the process report for the job I got...

`PwBaseWorkChain`: `kpoints` override not passed in `get_builder_from_protocol()`

3

Another input override which we fail to pass properly to from the `overrides` input argument in the `PwBaseWorkChain.get_builder_from_protocol()` method is the `kpoints` input. Before closing this issue, we should probably...

The `PwParser` has an extra check to see if the calculation is properly converged, and will return exit code `500` (`ERROR_IONIC_CONVERGENCE_NOT_REACHED`) if this is not the case: https://github.com/aiidateam/aiida-quantumespresso/blob/96356d3b767446dac3fef37b2d232b2ea4e50d89/aiida_quantumespresso/parsers/pw.py#L209-L218 This method...

`PwParser`: Stress parsing is broken for native QE GPU version

3

When running a simple `PwCalculation` with the native GPU Quantum ESPRESSO code (more specifically, with the `QuantumESPRESSO/6.6a2-CrayPGI-20.11-cuda` module on daint), the parsing of the stress tensor fails: ``` *** 1...

From v4.0.0, we have a clear policy on which QE versions the plugin will support. This would be a good time to go through each of the parsers and clean...

`PwRelaxWorkChain`: Revisit meta iterations and final SCF

9

Currently, the `PwRelaxWorkChain` performs several relaxations (meta iterations) in case the change in volume of the relaxation is above 1%: https://github.com/aiidateam/aiida-quantumespresso/blob/da941610af7a45993c54af04f986c69d275d26f8/aiida_quantumespresso/workflows/pw/relax.py#L305-L330 One possible motivation for this could be the (isotropic?)...