BigDFT.scripts.DeltaTest module

class Benchmark(calculator)[source]

Bases: object

run(atoms=None, force=False)[source]
elements_from_cif(files, name)[source]
process_element(run, var, dico, force_run, Elements, strains)[source]
xyz_from_elements(dirXYZ, Elements, ortho, nonortho)[source]
xyz_from_pymatgendict(dirXYZ, name, dico)[source]