https://docs.quantumatk.com/_downloads/230cae9ab632421ed113e69e59fb14aa/TiO2_Matsui.pyshows error
Traceback (most recent call last):
File "/home/qtk/quantumatk/W-2024.09/bin/../atkpython/bin/atkpython", line 8, in <module>
sys.exit(__run_atkpython())
^^^^^^^^^^^^^^^^^
File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 803, in __run_atkpython
File "Tio2.py", line 32, in <module>
potentialSet.addParticleType(ParticleType(symbol='O', mass=15.9994*atomic_mass_unit, charge=-1.098))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/particletype.py", line 90, in __init__
File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/potentialbase.py", line 335, in setParameter
File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/potentialbase.py", line 155, in __setitem__
File "build/atkpython/lib/python3.11/site-packages/tremolox/potentials/checks.py", line 139, in apply
TypeError: The parameter charge = -1.098 must have a unit that can be converted to e.
