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Distributing a set of pre-configured computers and codes is a problem that needs to be solved in basically all groups who want to start using AiiDA.
Currently, the person in charge needs to write som…
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It seems that the caching mechanism does not distinguish HubbardStructureData from standard StructureData.
The very same simulation but changing the structure to be HubbardStructureData is considere…
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See [aiidalab](https://github.com/epfl-theos/aurora-app/tree/aiidalab) branch.
Problems I encountered so far:
- [x] AiiDAlab docker image uses Python 3.7. [`typing.Literal`](https://docs.python…
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Currently, trying to run the `PwRelaxWorkChain` with the `get_builder_from_protocol` builder and `RelaxType.VOLUME` or `RelaxType.POSITIONS_VOLUME` doesn't work, since the default `ibrav` is set to `0…
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## Motivation
As a user, I want to have a way to easily set up computer/code and start using AiiDA quickly.
As a user, I want to go to a centralized place to share or find the configurations of …
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Hi!
We run AiiDA instances in several public clouds and programmatically connect to them using the REST API. To engage security, we close AiiDA's Flask with the Basic HTTP Auth. I wanted to try an …
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Tests should be added for:
- [X] Translators (indirectly by the CLI tests for `aiida-optimade init`).
- [x] Transformers
- [ ] Routers
- [ ] Mappers
- [x] ~`aiida_session.py` (will potentially …
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In the new aiida-core the old way of submitting calculations using is deprecated.
Instead the process builder should be used: https://aiida-core.readthedocs.io/en/latest/concepts/processes.html#th…
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The tox is only testing the build of the package, it would be good if we could run the CI tests there. Then we use in the CI to not have duplicate code.
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Hi,
I cannot find a way to perform as simple a task as converting my parsevasp.poscar.Poscar instance to an aiida.orm.StrutcureData object.
Isn't there a simple method to do this ?
I found :
aii…