Marnik Bercx

Seems to be an ASE problem: ```python In [1]: from ase import io In [2]: at = io.read('As-2D.xyz') In [3]: at.pbc Out[3]: array([ True, True, True]) ```

Opened a PR: https://gitlab.com/ase/ase/-/merge_requests/2876 With those changes it seems to work fine: ``` (aiida-core) mbercx@theospc46:~/envs/aiida-core/data/structures$ verdi data core.structure import ase As-2D.xyz Successfully imported structure As2 (PK = 1549) (aiida-core) mbercx@theospc46:~/envs/aiida-core/data/structures$...

Note that in case the `pbc` if differently (properly?) formatted: ``` Lattice="3.6086769266 0.0 0.0 -1.8043384633 3.1252058924 0.0 0.0 0.0 21.3114930844" pbc="T T F" ``` i.e. `pbc="True True False"` instead of...

Note: Seems the extxyz format _should_ accept `True`/`False` as well for booleans, so nothing wrong with our exporter: https://github.com/libAtoms/extxyz#logicalboolean

My PR into ASE got merged, just waiting for a release now. Then we can update the version specifier and we should be good to go. 🚀

I agree that setting up the computers and codes is often a hurdle for beginning users and it would be great if it could be simplified. Two first points to...

Hmm, I think @sphuber once raised a reason to restart from scratch, but I'm not sure anymore why. I would tentatively at least be in favor of using the charge...

@JPchico I fully agree this would be very useful functionality to have, but in line with my rant in https://github.com/orgs/aiidateam/discussions/5976 [^1] I would avoid adding arguments to the constructor signature....

> Note also that you can always pass metadata.store_provenance = False to not record provenance and so not store the nodes. True, but that is something most users will only...

@sphuber just a note: I'm leaving on holiday tomorrow until the 20th, so will most likely not have time to review until after that... I agree the release should come...