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Please check these boxes before submitting your issue, thank you!
- [x] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [x] if you are installing from the…
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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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(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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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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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! 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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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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Very small values in the `occupations` output in the XML (possible also elsewhere) are not printed properly:
```
1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00
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In a not-so-recent commit, the error message related to a double reset of the history of the BFGS algorithm was changed _in some cases_ in the output of Quantum ESPRESSO to print `exiting` instead of …