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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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TypeError: 'method' object is not iterable #62

Closed alexamist closed 1 year ago

alexamist commented 1 year ago

Hi,

I was having this error when executing lammps_interface in the command line:

File "/usr/local/bin/lammps_interface", line 14, in sim.assign_force_fields() File "/home/user/Documents/programs/lammps_interface/lammps_interface/lammps_main.py", line 442, in assign_force_fields param = getattr(ForceFields, self.options.force_field)(**attr) File "/home/user/Documents/programs/lammps_interface/lammps_interface/ForceFields.py", line 3144, in init self.compute_force_field_terms() File "/home/user/Documents/programs/lammps_interface/lammps_interface/ForceFields.py", line 53, in compute_force_field_terms self.compute_atomic_pair_terms() File "/home/user/Documents/programs/lammps_interface/lammps_interface/ForceFields.py", line 60, in compute_atomic_pair_terms charges = not np.allclose(0.0, [float(self.graph.node[i]['charge']) for i in list(self.graph.nodes)], atol=0.00001) TypeError: 'method' object is not iterable

To solve this, I added "()" to "self.graph.nodes" in the 60th line of ForceFields.py, and 306th line of lammps_main.py: charges = not np.allclose(0.0, [float(self.graph.node[i]['charge']) for i in list(self.graph.nodes())], atol=0.00001)

Best regards

ltalirz commented 1 year ago

fixed in #64 thanks to @jaharvey8 !