ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update citation info format

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-02-12 09:36:53 -05:00
parent 06d4bb3faf
commit 0f5fbf1c42
1 changed files with 4 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
tools/eam_database/create_eam.py
View File

@ -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(