Explicit Example — Multiple Target Compositions

Purpose

Generate several explicitly defined compositions in one run.

Each composition produces its own folder under random_structures/.

Run

dopingflow run-all -c input.toml

Example input.toml

[structure]
outdir = "random_structures"

[references]
reference_mode = "metal"
host = "SnO2"
host_dir = "reference_structures/"
supercell = [ 5, 2, 1]
metals_ref = [ "Ti","Zr","Nb","Sb","Sn"]
oxides_dir = "reference_structures/"
fmax = 0.02
skip_if_done = false

[generate]
poscar_order = ["Ti","Zr","Nb","Sb","Sn","O"]
seed_base = 2026
clean_outdir = true

[doping]
mode = "explicit"
host_species = "Sn"
compositions = [
  { Sb = 5.0, Ti = 5.0 },
  { Sb = 5.0, Zr = 5.0 },
  { Sb = 10.0, Nb = 5.0 }
]

# Other sections identical to previous example

Result

Each composition gets its own directory:

random_structures/
    Sb5_Ti5/
    Sb5_Zr5/
    Sb10_Nb5/

Each folder contains full scan, relax, filter, bandgap and formation results.