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## Motivation
AiiDA is mostly used in the chemistry and materials science domains, where Python is very popular. Many users, therefore, will have Python-based codes that they want to use through or…
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Instead of defining a new `memory_Mb` in the resources (very specific to this scheduler), we should reuse concepts already into AiiDA and independent of the scheduler.
E.g. we have `metadata.option…
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aiida-core: 2.5.0
```python
from aiida.engine import calcfunction, run
from aiida.orm import Int
@calcfunction
def add(x, y):
return Int(x * y)
run(add, 1, 2)
```
will raise
```
…
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I discovered a rather obscure bug. If I try to re-use the basis set from a previous calculation by using the ion files, i.e.
`builder.ions = calculation.output.ion_files`
SIESTA crashes if you a…
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we have a use case on renkulab, where we would like to specify the user email and name on the fly (pulling it from environment variables).
Since the aiida_config.yaml is committed to the (template) r…
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hi @chrisjsewell - I'm coming back to this package, with the purpose of using it as part of a "conda-only" install of AiiDA (which could, in principle, also work to install AiiDA directly on a comput…
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To avoid the current bash escaping that adds single quotes around every command and argument, I added a bit of hacky `sed` logic:
https://github.com/aiidateam/aiida-hyperqueue/blob/3f38f178badf7c1c…
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`root@aiida-rev-6:~# verdi process report 14584`
```
*** 14584 [Mg3Ru2/213/cP20: Phonon frequency [1]]: None
*** Scheduler output: N/A
*** Scheduler errors: N/A
*** 1 LOG MESSAGES:
+-> REPORT …
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- [ ] https://github.com/aiidateam/aiida-quantumespresso/issues/893
- [ ] https://github.com/aiidateam/aiida-quantumespresso/pull/764
- [ ] https://github.com/aiidalab/aiidalab-qe/issues/362
- [ ] …
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I recently stumbled upon an issue while trying out a few different setups. Actually don't fully recall now how I got
there, but what was happening was that after creating new projects with `aiida-pro…