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See original issues on [`aiida-core`](https://github.com/aiidateam/aiida-core/issues/161) and [`aiida-quantumespresso`](https://github.com/aiidateam/aiida-quantumespresso/issues/69)
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After a brief testing of caching, it seems to work! :tada:
With one caveat: One needs to use the same number of CPUs per ORCA CalcJob. It would be really great to lift this restriction, but it mig…
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How to turn a non-periodic structure into a periodic structure in a few simple steps, going from StructureData to TrajectoryData and back again
```python
In [92]: s = StructureData(cell=None, pbc=…
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## Before the 30th of July (TBD)
- [ ] Accelerate the first time startup of the QeApp (and full-stack if possible)
- [ ] Use a light weight scheduler for running calculations on the container with…
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When I run (locally) the tests for the aiida-common-workflows, I get this:
```
_______________________________________ ERROR collecting tests/workflows/relax/test_castep.py _________________________…
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## Motivation
Integrate the OPTIMADE API as a first-class citizen into the AiiDA ecosystem. This will enable AiiDA users to import and export structure data easily using the OPTIMADE API, providing…
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`dakota.study` entrypoint added successfully using `pip install .` in aiida-dakota directory while in the aiida instance
code created successfully from dakota executable and with the 'dakota.study'…
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`verdi database summary -v` is my greatest gift to aiida users, make sure its mentioned @mbercx 😉
Also, for writing workchains, I moved `to_aiida_type` to the public API (see https://aiida.readthe…
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AiiDA core has a reference implementation of the `BaseRestartWorkChain`:
https://github.com/aiidateam/aiida-core/blob/develop/aiida/engine/processes/workchains/restart.py
The `CastepBaseWorkCha…
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implement get_builder function for calcjobs (need to check how it works, at the moment if I do singlepoint.get_builder I only get Process class: Singlepoint
Inputs:
metadata:
options:
stash:…