aiida-core
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aiidateam
The official repository for the AiiDA code
The following doesn't work: kmesh = DataFactory('array.kpoints')() kmesh.set_kpoints_mesh([4, 4, 4]) bands = DataFactory('array.bands')() bands.set_kpointsobj(kmesh) This is because the ``KpointsData`` behaves differently depending on how it was set (with ``set_kpoints``, ``set_kpoints_mesh``,...
### Describe the current issue We have quite a bit of documentation, which is great, but often it is difficult for a user to find the documentation they are interested...
Right now, `verdi computer test firecrest` fails with any transport plugin that doesn't support command execution. For instance, FirecREST does not allow for such. Users of these computers don't have...
Enables the export of the configuration and setup of a computer to yaml file similar to `verdi code export`. Since the setup and configuration are two seperate steps, one has...
This is an analogous refactor that I did over at aiidalab-docker-stack, please see that PR for details. https://github.com/aiidalab/aiidalab-docker-stack/pull/439 tl;dr This should both increase speed and robustness of the build, main...
> I guess the CI test we added a long time ago to catch these regressions is not doing its job. Guess it can be difficult to tune where we...
I was trying to run the test suite using a profile setup with verdi presto, i.e. sqlite backend and no broker. The only thing needed make this work was to...
### Describe the bug I was trying to use the new `verdi profile setup core.psql_dos` command to set up a profile based on a YAML file, e.g.: ``` profile: dev...
AiiDA should be represented by `aiida` at the command line. Seems obvious. Appears to have been the initial choice but gave way to `verdi` due to a conflict with the...
### Pretty-printing ORM objects in jupyter notebooks Jupyter notebooks / ipython allow objects to define special methods for rich display, see: https://ipython.readthedocs.io/en/stable/config/integrating.html#rich-display Specifically, it would be nice to implement HTML...