aiida-core
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aiidateam
The official repository for the AiiDA code
The key reason I want this, is to allow temporary profiles to be exported, which I think is pretty nice! ```python $ ipython Python 3.8.13 | packaged by conda-forge |...
In some scenarios, retrieving files after job completion may need to be handled by pushing them back via the compute job rather than by AiiDA trying to fetch them. By...
Currently, `verdi graph node generate` will select the filename based on the node PK. This is hardcoded and cannot be changed: https://github.com/aiidateam/aiida-core/blob/1c5dfef09d18895ce327b4b145466373f9f05118/aiida/cmdline/commands/cmd_node.py#L461 During the tutorial, the use case emerged to...
I'm currently running aiida in Azure, during the run of a workchain certain hardware was retired from Azure. This causes the calculation to not be possible to finish. The workflow...
### Describe the bug I recently encountered a case where a ProcessNode clearly appeared cached (`ctime`, `mtime` within fraction of a second; connected calculation directory had files touched before `ctime`...
We still have both in the code, they are slightly different (one uses calcfunctions, the other a workflow with calcjobs and calcfunctions inside). Is this the main difference between the...
When running `$ verdi plugin list aiida.calculations core.arithmetic.add`, for instance, one gets ``` Description: `CalcJob` implementation to add two numbers using bash for testing and demonstration purposes. Inputs: x: required...
See discussion in PR #5673
The behavior is changed between `2.0.3` and `2.0.4` on query. Setting the extra attributes of the node by `query.iterall()`. As reported in https://github.com/aiidateam/aiida-tutorials/issues/435. The query for the structure data and...
The current syntax for the `retrieve_list` supports globbing in the tuple variant, however, it forces the user to specify a `depth`, which indicates the levels of nesting to keep. Often...