Generate static file for qha

grep.jl

using Crystallography
using QuantumESPRESSO.Inputs.PWscf
using QuantumESPRESSO.Outputs.PWscf

press = [-10 -5 0 10 20 40 60 70 80 90]
e = map(sort(press |> vec)) do p
    str = read(joinpath("p=$p.0", "SelfConsistentField.out"), String)
    parse_electrons_energies(str, :converged).ε |> only
end |> vec
v = map(sort(press |> vec)) do p
    pw = read(joinpath("p=$p.0", "SelfConsistentField.in"), PWInput)
    pw |> cellvolume
end |> vec
p = map(sort(press |> vec)) do p
    str = read(joinpath("p=$p.0", "SelfConsistentField.out"), String)
    parse_stress(str)[1] |> only
end |> vec

open("static", "w") do io
    for (pp, vv, ee) in zip(p, v, e)
        write(io, "P= $pp  V= $vv  E= $ee\n")
    end
end

for pp in press
    a = joinpath("p=$pp.0", "phscf.out")
    b = joinpath("p=$pp.0", "SelfConsistentField.out")
    if isfile(a) && isfile(b)
        @show a, b
        run(`diff $a $b`)
    end
end
for pp in press
    a = joinpath("p=$pp.0", "phscf.in")
    b = joinpath("p=$pp.0", "SelfConsistentField.in")
    if isfile(a)
        cp(a, b)
    end
end
for pp in press
    file = joinpath("p=$pp.0", "freq.out")
    cp(file, joinpath("qha", "p$pp.out"))
end