aiida-core
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aiidateam
The official repository for the AiiDA code
In #5801 a new keyword `is_metadata` was added to the `InputPort` constructor. By default it is `False`, but when set to `True`, it signals that inputs to this port will...
When I want to get overview information of a `StructureData`, ```verdi data core.structure show pk``` will only open a GUI using `[ase|jmol|vesta|vmd|xcrysden]`, however, - this will not work if using...
Often I'm exploring a class or some methods I'm not super familiar with, and encounter some counter-intuitive (at least to my intuition 🙃) behaviour. Typically I would just say: "huh",...
Currently a couple of computer properties have class constants that store the corresponding name e.g. `PROPERTY_WORKDIR = 'workdir'`. This should be extended for all properties e.g. `mpirun_command`.
It should be possible to set the properties of a `KpointsData` directly in the constructor. Instead of having to write ```python kpoints = KpointsData() kpoints.set_kpoints_mesh([4,4,4]) builder.kpoints = kpoints ``` one...
### Describe the bug When trying to import an e.g. 2D structure from an `.xyz` file that correctly specifies the periodic boundary conditions (`pbc`), `verdi data core.structure import ase` does...
### Is your feature request related to a problem? Please describe During a recent discussion on user friendliness with @superstar54, he raised the issue that users can't specify the working...
While playing around with mock codes, I ran into a couple of issues related to node hashing: ### the hash of any `Node` currently includes `self.computer.uuid` (if they have an...
Just ran into this error while trying to submit: ```python --------------------------------------------------------------------------- DeliveryError Traceback (most recent call last) Cell In[14], line 42 39 builder.w90_chk_to_ukk_script = w90_script 41 wc_group, _ = orm.Group.collection.get_or_create('tmp[/workchains](https://file+.vscode-resource.vscode-cdn.net/workchains)')...
When trying to reconfigure the `core.ssh` transport of a computer non-interactively using `-n`, it still asks for the `--safe-interval` option: ```console ❯ verdi computer configure core.ssh eiger -n --no-use-login-shell Usage:...