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Re-export often-used symbols #266

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cortner opened this issue Sep 19, 2024 · 5 comments
Open

Re-export often-used symbols #266

cortner opened this issue Sep 19, 2024 · 5 comments

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@cortner
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cortner commented Sep 19, 2024

e.g.

  • ExtXYZ.load or ExtXYZ or a new load_xyz
  • @u_str
  • ACEfit

(I will keep adding to this list)

@jameskermode
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jameskermode commented Sep 19, 2024

I think I can't export load because of how FileIO.jl works

EDIT: (Although that doesn't stop ACEpotentials from exporting it, I suppose)

@cortner
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cortner commented Sep 19, 2024

I may write a wrapper load_xyz or export ExtXYZ or something else. Just want to do something so I don't have to add 20 packages for a quick script to try out something.

In 0.6 we exported too much so I just got rid of all re-exports. But now I want to bring them back - only more judiciously.

@cortner cortner changed the title Re-export often-used functions Re-export often-used symbols Sep 19, 2024
@wcwitt
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wcwitt commented Sep 19, 2024

Is there an AtomsBase-type command that would work well here? I’m thinking of load_system from here: https://juliamolsim.github.io/AtomsBase.jl/dev/tutorial/

But not very familiar with AtomsIO yet.

@cortner
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cortner commented Sep 23, 2024

I've only ever used ExtXYZ, but it would be good if we generalize

@wcwitt
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wcwitt commented Sep 23, 2024

I was wondering mainly if there is an established command in that ecosystem for loading a bunch of frames. After looking more closely, it seems like AtomsIO offers load_system for single frames, as well as load_trajectory, but neither seems appropriate here.

So I'm happy with any of these options:

I may write a wrapper load_xyz or export ExtXYZ or something else

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