diff --git a/tools/eam_database/create_eam.py b/tools/eam_database/create_eam.py index c5de285d53..f4c5e17f3d 100644 --- a/tools/eam_database/create_eam.py +++ b/tools/eam_database/create_eam.py @@ -65,22 +65,17 @@ def embed(at, rho): emb[i] = atom.Fn * (1.0 - atom.fnn * np.log(dr)) * dr**atom.fnn return emb - def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc): struc = "fcc" with open(filename, "w") as f: f.write("DATE: " + date.today().strftime("%Y-%m-%d")) - f.write(" CONTRIBUTORS: Xiaowang Zhou xzhou@sandia.gov and") + f.write(" CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and") f.write(" Lucas Hale lucas.hale@nist.gov") f.write(" Germain Clavier g.m.g.c.clavier@tue.nl/germain.clavier@gmail.com\n") - f.write(" CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)\n") - f.write("Generated from create_eam.py, Python version of Zhou04_create_v2.f\n") + f.write(" CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004) ") + f.write("Generated by create_eam.py\n") f.write("{:<5d} {:<24}\n".format(len(attypes), " ".join(attypes))) - f.write( - "{:<5d} {:<24.16e} {:<5d} {:<24.16e} {:<24.16e}\n".format( - nrho, drho, nr, dr, rc - ) - ) + f.write("{:<5d} {:<24.16e} {:<5d} {:<24.16e} {:<24.16e}\n".format(nrho, drho, nr, dr, rc)) for at in attypes: atom = Database[at] f.write(