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libAtoms / ExtXYZ.jl

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

Add support for molecular xyzs without Lattice key #17

Closed joegilkes closed 2 years ago

joegilkes commented 2 years ago

It appears that support for this can be added by simply omitting read/write to dict["cell"] whenever the Lattice key isn't provided in the info dict. From my testing it appears as though the C backend can handle writing without info["Lattice"] without issue.

jameskermode commented 2 years ago

Looks good, thanks! I'll merge and then tag a new release you can Pkg.add() the updated version.