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JuliaMolSim / Molly.jl

Molecular simulation in Julia
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AtomsBase not properly implemented #128

Closed mfherbst closed 11 months ago

mfherbst commented 1 year ago

Just a remark that I noted that the latest AtomsBase interface (0.3) is not properly supported by Molly. E.g. hasatomkey(sys, :testkey) on a Molly system gives an infinite stacktrace.

We should take a look at this and integrate with AtomsBaseTesting in the CI of Molly.

ejmeitz commented 1 year ago

I can start working on some of these changes, were there any other functions you noticed missing or broken?

mfherbst commented 1 year ago

I'd say that by integrating with AtomsBaseTesting you should find most of the problems automatically. The package tries to test the full AtomsBase interface. Take a look at the other packages which use AtomsBaseTesting as part of their tests to see how it is done. If this does not help you, ping me and I'm happy to point you in the right direction.

jgreener64 commented 1 year ago

Thanks for pointing this out Michael - we'll add AtomsBaseTesting and fix any issues.

jgreener64 commented 11 months ago

Should be fixed by #131.