[ase-users] set_angles and cell vectors

[Alaithan, Zainab]

Dear ASE-users,

I am doing geometry manipulation with set_angle/and set_dihedral methods.
They are working fine. But, since my geometry is periodic, and has cell vectors, when I create the supercell the geometry doesn't appear right.
I assume that when I used the set_angle method , the cell vectors were not rotated while most atoms were.

Is there a way to get the cell vectors right, and hence, the periodicity right?

I tried to set the cell again using cell angles and vectors lengths but it didn't work. I will appreciate any thoughts.

Best Regards,
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