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The `WorkGraph` allows specifying inputs as you add nodes to it:
```python
from aiida_workgraph import WorkGraph
from aiida.calculations.arithmetic.add import ArithmeticAddCalculation
wg = Wor…
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See [aiidalab](https://github.com/epfl-theos/aurora-app/tree/aiidalab) branch.
Problems I encountered so far:
- [x] AiiDAlab docker image uses Python 3.7. [`typing.Literal`](https://docs.python…
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I want to insert crystal structure refinement operation between VASP calculations in relax workchain with `convergence_on`. It may be inserted around `init_next_workchain`,
https://github.com/aiida…
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Tests should be added for:
- [X] Translators (indirectly by the CLI tests for `aiida-optimade init`).
- [x] Transformers
- [ ] Routers
- [ ] Mappers
- [x] ~`aiida_session.py` (will potentially …
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In the new aiida-core the old way of submitting calculations using is deprecated.
Instead the process builder should be used: https://aiida-core.readthedocs.io/en/latest/concepts/processes.html#th…
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As @elcorto pointed out in #5 :
"Also, the folks over at https://www.aiida.net/ and https://materialsproject.github.io/fireworks/ have to solve the same problem, so everybody doing automated ("hi…
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**Issue by [aiida-bot](https://github.com/aiida-bot)**
_Wednesday Sep 06, 2017 at 09:52 GMT_
_Originally opened as https://github.com/materialscloud-org/frontend/issues/80_
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Originally reported…
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We have lots of warnings emitted in the tests, need to be fixed before they turn into errors in the future.
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I open this issue to brainstorm on the features that might be needed for having a push-pull mechanism (similar to git) to mirror two AiiDA DBs. Once implemented, using a third central place (similar t…
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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 …