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("uracil_two.xyz")
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:
"atomcoords"
"natom"
"atomnos"
"metadata"
Accessing the data is identical to how one would access data in a dictionary:
julia> mol["natom"]
12