Usage of groups in WorkChain #6800
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Not sure about the discussions you guys have had about this, but perhaps useful to know that we explicitly forbade or actively discourage to use groups as inputs. The reason being is that they are mutable, since the contents of the group can change and so the reproducibility of the workchain is completely lost. This is currently not really a problem, as in it won't break any code I think, but it has great repercussions for any chances to implement an automated "replayer" later on. If you allow this, you will always have to replay the entire workchain because the group's contents probably have changed. |
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This is just a hack to test the technical feasibility to reuse the orm.Groups in WorkChain. In the end we want to design a custom data type for it that is separate from this Group but it seems we can reuse a lot of code from orm.Group since it works.
So this PR works one also has to comment out the port validation in plumpy
https://github.com/aiidateam/plumpy/blob/3c8d17a273b38c79248b75a0814b472915ec2465/src/plumpy/processes.py#L789-L792
https://github.com/aiidateam/plumpy/blob/3c8d17a273b38c79248b75a0814b472915ec2465/src/plumpy/processes.py#L1404-L1406
Side note the workchain I implemented should not be later on not possible since the same node is mutated returned. Both should not be possible in an implementation but here I just wanted to have an easy operation that manipulates a group and returns it. Because the labels it is a bit annoying to create a new group.