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this role started as a way of installing AiiDA specifically for the Quantum Mobile VM.
if this is going to be used more widely, it may make sense to split this specific things into a separate role.
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[Gaussian cube file](http://paulbourke.net/dataformats/cube/) is probably the most common format to represent the 3D mesh data in computational molecular science. Many codes are capable of writing/rea…
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During one of my `PwCalculation` runs, the following output is printed at the first ionic iteration:
```
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error …
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The `aiida-code-registry` is great tool for maintaining a repository of computers and codes from which users can directly install them. However, the way I'm using the registry is somewhat clunky: I cl…
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Here I am not sure where to provide that. Should every app has a profile selector? Or should it be provided at the home page level?
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While the [materials project](https://materialsproject.org), [Aiida](https://aiida.net) and [pyiron](https://pyiron.org) all started from different directions and developed different approaches to hig…
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https://github.com/ltalirz/mc-docker-stack/blob/37437fd16de6a433e55cfd51239b6d8fd4d9d242/start-singleuser.sh#L50-L55
One could use the `JUPYTERHUB_USER` environment variable (holds user email).
Pe…
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Hi,
I was trying to use a `PyFunction` to construct the inputs to another CalcJob. For this I need to be able to return preexisting AiiDA data nodes such as e.g. KPointsData. This leads to an infi…
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(Added to https://github.com/aiidateam/team-compass/issues/4)
## Backgroud
For beginners and even for the experienced AiiDA user, setting up computers and codes is still a tedious mission. If us…
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