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BigDFT.scripts package

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BigDFT.scripts.DeltaTest module¶

class BigDFT.scripts.DeltaTest.Benchmark(calculator)[source]¶

run(atoms=None, force=False)[source]¶

BigDFT.scripts.DeltaTest.elements_from_cif(files)[source]¶

BigDFT.scripts.DeltaTest.process_element(run, var, dico, force_run, Elements, strains)[source]¶

BigDFT.scripts.DeltaTest.set_inputfile(hgrid, dico)[source]¶

BigDFT.scripts.DeltaTest.set_kpoints(nat)[source]¶: Define the k point mesh

BigDFT.scripts.DeltaTest.set_restart()[source]¶

BigDFT.scripts.DeltaTest.set_spin(name, nat)[source]¶: Define the spin in function of the nature of the atoms

BigDFT.scripts.DeltaTest.set_strain(strain, ngrids, dico)[source]¶

BigDFT.scripts.DeltaTest.xyz_from_elements(dirXYZ, Elements, ortho, nonortho)[source]¶