[ase-users] Keep ordering of POSCAR file

[Alexander Hupfer]

Hi ASE Community,
thank you for making this great tool!

My Question: Is it possible to use the vasp-calculator and keep the atom order of file myposcar = read_vasp(‘myposcar’), so that the CONTCAR file
has the same ordering as the myposcar file?
This is important among others for the VASP - Transition State Toolkit where all POSCAR files must have the same ordering.

Thank you,
- Alex
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