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libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia
MIT License
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Integrate with AtomsBaseTesting #32

Closed mfherbst closed 1 year ago

mfherbst commented 1 year ago

Integrates with the AtomsBaseTesting package, which provides useful tools for testing downstream implementations of the AtomsBase interface like ExtXYZ. Essentially removes code duplication across packages such as ExtXYZ, AtomsIO, ASEconvert etc.

jameskermode commented 1 year ago

Thanks for the contribution. I’m happy to merge this, since it simply reduces duplication. Shall I do a release or is there more to come?

mfherbst commented 1 year ago

Thanks!

~No need for a release IMO. It's just affecting testing code inside ExtXYZ.~

Update: Not true. I overlooked a small patch.

jameskermode commented 1 year ago

Ok, I’ll do a patch release.

mfherbst commented 1 year ago

Perfect, thanks!

jameskermode commented 1 year ago

Done as v0.1.12 - but I saw a sporadic test failure, which looks to be related to numerical tolerance. Would you be able to take a look?

https://github.com/libAtoms/ExtXYZ.jl/actions/runs/4582555532/jobs/8092857287

mfherbst commented 1 year ago

Will do.