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FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
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Symmetry TODO list #23

Open sgoodlett opened 2 years ago

sgoodlett commented 2 years ago
  1. Write tests
    • generate_symel_class_map
    • rotate_symels_to_mol
    • get_euler_angles
    • dc_mat
    • get_atom_mapping
    • where_you_go
    • symtext_from_file
  2. Come up with better names for functions, and standardize abbreviations (e.g. ctab vs. chartab)
  3. Add symtext functions for cubic point groups
  4. Pretty printing for symels and symtext
  5. Adjust to changes in Molecule struct (going from Vector{Atoms} to Fermi like thingy)
gustavojra commented 2 years ago

Chartab! tf is ctab

gustavojra commented 2 years ago

I already changed all the functions to take in Vector{Atom} if that's what you mean. You can make them compatible with molecules as well, it would be nice, but not crucial.