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Published 20 hours ago • verified publisher icon SimonEnsemble

modularize cif reader

Open SimonEnsemble opened this issue 5 years ago • 1 comments
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would be great to modularize the .cif reader by breaking it into small functions, e.g. _read_abc, _read_alpha_beta_gamma and call these functions when reading in a .cif.

SimonEnsemble avatar Dec 30 '19 21:12 SimonEnsemble

Could make our file input depend on Chemfiles.jl. That should handle essentially every input file type, and we would only need to translate from the Chemfiles.Trajectory/Frame/Atom/UnitCell/Topology types into our Crystal/Atoms/Box etc.

eahenle avatar Sep 19 '22 20:09 eahenle