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https://github.com/greschd/aiida-optimize/blob/718253280a0881a1cf9140f55b84bb979ec0b991/aiida_optimize/engines/_convergence.py#L188-L197
The `_get_optimal_result` is fix to give a three elements re…
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As realized together with @giovannipizzi while debugging things for our new cluster at PSI: When submitting a simple calculation (execution takes about 10s) for testing purposes, with the default `saf…
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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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Hi! Do you think it makes sense to have support for sisl types in the `SiestaBaseWorkchain`?
Using a very simple serializer for the inputs:
```python
def sisl_serializer(sisl_obj):
'''
…
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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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Looking at [the example on how to create a `StructureData` instance](https://github.com/mikibonacci/aiida-atomistic/blob/main/docs/docs/source/user_guide.md#the-first-structuredata-instance):
```py…
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It might be ok to store the hashed passwords of AiiDA users in the AiiDA DB - but perhaps in a different table (a bit like what is done for the Computers an the `Authinfo`).
To discuss
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As of https://github.com/aiidateam/plumpy/commit/7004bd96bbaa678b5486a62677e139216877deef, a paused workchain will hang if it is closed then played. This manifested in an aiida-core test (https://gith…
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In QE WARNING at 2020-09-22 14:50:17.398914+02:00
| could not parse scheduler output: output parsing is not available for `SlurmScheduler`
+-> WARNING at 2020-09-22 14:50:18.021878+02:00
| Error…
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## Environment
* aiida-vasp version/branch+commit: Latest develop (c41eef0)
## Question
I was looking for a function to compare two structures (e.g. of `StructureData`). I found a function `aiid…