A Julia package for reading/writing Quantum ESPRESSO files.
using QuantumEspressoIO
julia> pw = read_pw_in("pw.in")
julia> pw["atomic_positions"]["atoms"]
2-element Vector{String}:
"Si"
"Si"
julia> write_pw_in("pw2.in", pw)atomology/QuantumEspressoIO.jl
Folders and files
| Name | Name | Last commit date | ||
|---|---|---|---|---|