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The `test_create_conda_environment` seems to be failing quite often on arm build. Not sure what is happening.
@unkcpz can you investigate if you can reproduce this locally? I am seeing this both on…
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When submitting the PDOS job, it is possible to nicely create additional atom lists. These lists appear then in the PDOS GUI as "selection 1, selection 2..." and if one wants to discover which atoms a…
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Hi, I am running the example from aiida-shell doc.
```
#!/usr/bin/env runaiida
"""Simple ``aiida-shell`` script to manipulate a protein defined by a .pdb file.
Just requires a configured AiiDA…
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Currently when installing `aiida-common-workflows`, _all_ plugin packages are installed. This will pull a lot of code that the user might not all need. It would be great if we can make it possible for…
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**Describe the bug**
Feedback from a PSI user:
I tried calculating XAS spectra for SiO2 (from the example structures). The SiO2 structure gives me the error < ValueError: Error occurred validating p…
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When a gmx_### command is run, the files returned from these commands should return to the cwd from where the command is run. This isn't the case when the daemon is restarted from another directory. T…
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We currently generate code coverage during the [CI workflow](https://github.com/stfc/aiida-mlip/blob/main/.github/workflows/ci_orig.yml#L51), but do not publish/report it clearly.
Based on the [aii…
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### Describe the bug
I'm running into the following:
```
❯ verdi daemon restart --reset --timeout 20
Profile: dev
Stopping the daemon... OK
Starting the daemon with 1 workers... FAILED
Crit…
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`PEP 8` is now the standard for Python packages since a decade, and it might limit and make more difficult the usage of the code. Here, I also suggest to comply to the `PEP 621` standards, which remov…