search

stfc / aiida-mlip

machine learning interatomic potentials aiida plugin
https://stfc.github.io/aiida-mlip/
BSD 3-Clause "New" or "Revised" License
4 stars 4 forks source link

fix singlefiledata and some names #116

Closed federicazanca closed 5 months ago

federicazanca commented 5 months ago

just some small changes to make provenance and some names look better

ElliottKasoar commented 5 months ago

just some small changes to make provenance and some names look better

Just to clarify, look better in what sense?

federicazanca commented 5 months ago

just some small changes to make provenance and some names look better

Just to clarify, look better in what sense?

Just when I was making the provenance graph for my calculations one of the reasons it looked very large and unreadable is that the singlefiledata types default the "filename" to a very long string, while now it's a name that makes more sense. see pictures (the outputs in particular)for comparison. image image

federicazanca commented 5 months ago

This PR should be only for changing the singlefiledata filename so if you are ok with those we can approve. I did some small changes in the model part that elliot was commenting but I would say if we really don't like how that's handled I open another issue about that?

ElliottKasoar commented 5 months ago

just some small changes to make provenance and some names look better

Just to clarify, look better in what sense?

Just when I was making the provenance graph for my calculations one of the reasons it looked very large and unreadable is that the singlefiledata types default the "filename" to a very long string, while now it's a name that makes more sense. see pictures (the outputs in particular)for comparison.

Ok thanks. Are we still looking at consolidating the nodes at some point, separately?

alinelena commented 5 months ago

is fine if explodes but shall explode with an error.

federicazanca commented 5 months ago

is fine if explodes but shall explode with an error.

referring to the model thing? sure, I suggest we close this and I open another pr for making the model handling a bit better (and in general I'll try to go through some similar bugs that maybe I didn't notice initially

federicazanca commented 5 months ago

just some small changes to make provenance and some names look better

Just to clarify, look better in what sense?

Just when I was making the provenance graph for my calculations one of the reasons it looked very large and unreadable is that the singlefiledata types default the "filename" to a very long string, while now it's a name that makes more sense. see pictures (the outputs in particular)for comparison.

Ok thanks. Are we still looking at consolidating the nodes at some point, separately?

yea I think

ElliottKasoar commented 5 months ago

I've reverted the changes so this is now just the changes for the SinglefileData filenames. We should still decide about wheher to use .name.

I'll add the other changes in separate PRs.