libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia
MIT License
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Integrate with AtomsBase 0.3 #29

Closed mfherbst closed 1 year ago

mfherbst commented 1 year ago

Closes #26, additionally:

mfherbst commented 1 year ago

If you confirm u"eV^0.5/u^0.5" in the other PR, then I'll use that here as well.

My one reservation is that I don't like the use of hard-coded lists of properties

yeah this is tricky. My reasoning is that: If there is a preferred name that has a well-adjusted meaning, then it ought to have a well-defined unit as well. So you are bound to check this explicitly. In the long run (when the list gets longer) we could provide proper constants in AtomsBase that essentially export both the system / atom keywords along with the associated unit. Then one does not have to hard-code this in here (and everywhere else).

mfherbst commented 1 year ago

@jameskermode I changed the units as discussed in the other PR. Let me know if you have other things to be done before merging this.

jameskermode commented 1 year ago

Happy to merge now. Thanks for the contribution!

jameskermode commented 1 year ago

Release 0.1.10 tagged and will show up in General registry shortly.

mfherbst commented 1 year ago

Thanks!