Marnik Bercx
Marnik Bercx
### Is your feature request related to a problem? Please describe When using tab-completion in an IPython kernel (console or notebook), the user gets a very long list of methods...
When the HQ server is shut down, it seems that all of the HQ jobs are lost. This can be problematic in case there are still HQ jobs that are...
### Describe the current issue There are several sections discussing data in AiiDA, but I'm not sure if there is a clear section on where AiiDA stores the data (PostgreSQL...
So far, whether we are running the native Quantum ESPRESSO or SIRIUS integrated version didn't matter for the `aiida-quantumespresso` plugin, since both input and output files were the same. However,...
The current API for the `get_builder_from_protocol()` method doesn't really allow the user to specify their own protocol, only change inputs using the `overrides` argument or once the builder has been...
Fixes #825 Make several changes in the plugins for `ph.x`, `q2r.x` and `matdyn.x` to provide support for electron-phonon calculations: * Adapt the `prepare_for_submission` scripts to allow remote copying of the...
Fixes #792 For `relax` and `vc-relax` calculations, the `PwParser` does an extra check on the `TrajectoryData` output to see if the structure has been properly converged. However, when comparing the...
Fixes #750 Large refactoring of the basic parsing features to deduplicate code and rely on regular expressions via `re` instead of iterations over lines. The main changes are: * The...
Massive refactoring of the `ProjwfcParser` to make the code less entangled and more readable. TODO: - [ ] Integrate changed from https://github.com/aiidateam/aiida-quantumespresso/pull/425 in this PR and make sure @chrisjsewell gets...
Fixes #675 First working example of how we can add validation of the input parameters of the Quantum ESPRESSO calculation jobs by converting the INPUT-{}.XML files that are generated for...