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include UNITS: metadata tag

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This commit is contained in:
Axel Kohlmeyer
2022-02-12 10:01:20 -05:00
parent 0113346e54
commit 2fdadcfeb6
1 changed files with 3 additions and 4 deletions
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7
tools/eam_database/create_eam.py
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@ -69,10 +69,9 @@ def embed(at, rho):
def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc): def write_file(attypes, filename, Fr, rhor, z2r, nrho, drho, nr, dr, rc):
struc = "fcc" struc = "fcc"
with open(filename, "w") as f: with open(filename, "w") as f:
f.write("DATE: " + date.today().strftime("%Y-%m-%d")) f.write("DATE: " + date.today().strftime("%Y-%m-%d") + " UNITS: metal")
f.write(" CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and") f.write(" CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov, Lucas Hale lucas.hale@nist.gov,")
f.write(" Lucas Hale lucas.hale@nist.gov") f.write(" and Germain Clavier g.m.g.c.clavier@tue.nl/germain.clavier@gmail.com\n")
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(" CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)\n")
f.write("Generated by create_eam.py\n") f.write("Generated by create_eam.py\n")
f.write("{:<5d} {:<24}\n".format(len(attypes), " ".join(attypes))) f.write("{:<5d} {:<24}\n".format(len(attypes), " ".join(attypes)))