Reading and writing files

Supported formats

Properties that can be parsed and supported file formats can be found here.

How to read files

# Input files can be found in the in the repo under "test" folder
julia> using Cclib
julia> mol = ccread("")

The data is now stored in mol variable. To see what data it contains, we can use the keys function that comes with the standard library.

julia> keys(mol)
KeySet for a Dict{String, Any} with 4 entries. Keys:

Accessing the data is identical to how one would access data in a dictionary:

julia> mol["natom"]