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brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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`atoms()` not defined #212

Closed xamberl closed 10 months ago

xamberl commented 10 months ago

I'm trying to print a .xyz file for a crystal. After using this snippet of code, open(io -> writeXYZ(io, xcrystal), filename, write=true), I get this error.

ERROR: UndefVarError: atoms not defined
Stacktrace:
 [1] writeXYZ(io::IOStream, data::Crystal{3})
   @ Electrum ~/.julia/packages/Electrum/4WaPX/src/filetypes.jl:52
brainandforce commented 10 months ago

Fixed in the newest release version (0.1.18) which is being registered at the moment