Beispiel #1
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def printpath(fout, coordslist):
    nimages = len(coordslist[:, 0])
    for i in range(nimages):
        printAtomsXYZ(fout, coordslist[i, :])
Beispiel #2
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def printpath(fout, coordslist):
    nimages = len(coordslist[:,0])
    for i in range(nimages):
        printAtomsXYZ(fout, coordslist[i,:])
Beispiel #3
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def printpath(fout, coordslist, atomtypes=["LA"]):
    nimages = len(coordslist[:, 0])
    for i in range(nimages):
        printAtomsXYZ(fout, coordslist[i, :], atom_type=atomtypes)
Beispiel #4
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def printpath(fout, coordslist, atomtypes = ["LA"]):
    nimages = len(coordslist[:,0])
    for i in range(nimages):
        printAtomsXYZ(fout, coordslist[i,:], atom_type=atomtypes)