-
@csadorf @unkcpz @superstar54 @chrisjsewell @mbercx
-
### Is your feature request related to a problem? Please describe
It seems to me that since 3a36afb3d0d08d3b5048c4337ab8b59217fbfefd by @sphuber , all `CalcJob` classes now display a new input: the…
-
Currently, the setup of AiiDA codes is handled by the AiiDA role, using variables from the `default.yml` of the respective code roles.
This works, but it means the information about code versions etc…
-
Videos are 2-3 years old, and they refer to older versions of AiiDA (1.x).
I think it's not due time to re-record them. I would do minimal effort (take the old slides from the videos of 2020 and 2021…
-
Looking at https://github.com/materialsproject/custodian/tree/master/custodian there start to be error handling capabilities for other codes besides VASP, such as cp2k, feff, lobster, nwchem, qchem
…
-
I feel the documentation is lacking a top-level "primer" of what aiida-core is/does (plus having this terminology permeate in the API code).
Something along the lines of:
> AiiDA is a workflow e…
-
Literally, none of this should be on the base `Data` node class:
https://github.com/aiidateam/aiida-core/blob/a80812c30ebb0de12f0429954508f9ceb6120d34/aiida/orm/nodes/data/data.py#L32-L39
https:…
-
While the [materials project](https://materialsproject.org), [Aiida](https://aiida.net) and [pyiron](https://pyiron.org) all started from different directions and developed different approaches to hig…
-
In workchains we have the `define` method, which states the inputs, outputs, and logic flow (aka outline), and you can document it with https://github.com/aiidateam/aiida-core/blob/dca50f47a340ffa1430…
-
It would be interesting to see if one could use this sphinx plugin:
https://pypi.org/project/sphinx-thebe/
to have dynamic code blocks that can be executed on binder when the user wants, and if this…