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libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia
MIT License
13 stars 6 forks source link

JuLIP Dependency #3

Closed cortner closed 3 years ago

cortner commented 3 years ago

I think it may be worth removing the JuLIP dependency. There is some discussion about implementing a few abstract atoms and structure interfaces that will be shared, that that one could depend on, but JuLIP will not be taken up by the community. I'll most likely retire it in the near future. Instead - until then - we can import ExtXYZ.jl from JuLIP and add JuLIP-specific wrappers.

jameskermode commented 3 years ago

Good idea- that was roughly my plan. I’ll separate the JuLIP stuff and make a PR

jameskermode commented 3 years ago

In fact I see the file IO code in JuLIP is imported from ACEbase.FIO and then re-exported by JuLIP. Would it be better for me to make a PR against ACEbase rather than JuLIP?

jameskermode commented 3 years ago

Never mind, I see that nothing in ACEbase is specific to Atoms, so it should go somewhere near JuLIP.FIO.read_dict().

cortner commented 3 years ago

Correct, ACEbase was just created to put some codes that I need in ACE and JuLIP since I've disentangled ACE now completely from being about Atoms.

I also don't mind if you want to create a JuLIP.XYZ submodule. Happy either way.

jameskermode commented 3 years ago

Closed by JuliaMolSim/JuLIP.jl#142