Hi all,
I’m trying to calculate the RDF from a trajectory file of a previous run. The trajectory file seems decent and contains number of atoms, atomic symbols, positions, momenta, velocities, and energies. However, after:
traj = Trajectory(traj_name)
analysis = Analysis(traj)
My code fails with the error:
File "C:\Users\lduyn\PycharmProjects\mep_mace\ASE\plot_md_forces.py", line 48, in compute_rdf
analysis = Analysis(traj)
^^^^^^^^^^^^^^
File "C:\Users\lduyn\PycharmProjects\tradingProject\.venv\Lib\site-packages\ase\geometry\analysis.py", line 56, in __init__
self._nl = [build_neighbor_list(self.images[0], **kwargs)]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\lduyn\PycharmProjects\tradingProject\.venv\Lib\site-packages\ase\neighborlist.py", line 50, in build_neighbor_list
cutoffs = natural_cutoffs(atoms)
^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\lduyn\PycharmProjects\tradingProject\.venv\Lib\site-packages\ase\neighborlist.py", line 26, in natural_cutoffs
return [kwargs.get(atom.symbol, covalent_radii[atom.number] * mult)
^^^^^^^^^^^
AttributeError: 'Atoms' object has no attribute 'symbol'. Did you mean: 'symbols'?
I tried to find topics of persons who encountered similar errors, but couldn’t find any. Does anybody know how to solve this? Any help would be appreciated!
Best,
Lennard