Hi all,
I have a python function that I would like to call from within my lammps input file. The input variables to the function include some per-atom variables such as centrosymmetry and energy of each atom. I was wondering if I can pass c_* (vectors) variables to the python function?
I am currently getting the following error and I am not sure if it is because I am passing an array of floats rather than a single float.
Error: Expected floating point parameter in input script or data file (…/python.cpp:344)
I appreciate your help in advance.
Arash,
Hi all,
I have a python function that I would like to call from within my lammps input file. The input variables to the function include some per-atom variables such as centrosymmetry and energy of each atom. I was wondering if I can pass c_* (vectors) variables to the python function?
No.
I am currently getting the following error and I am not sure if it is because I am passing an array of floats rather than a single float.
You are passing a string. The python package does not know what it represents internally in lammps.
It should be possible to access simulation data through loading the python wrapper inside your python function, if I remember correctly.
Axel
It should be possible to access simulation data through loading the python wrapper inside your python function, if I >remember correctly.
This is the right way to do that. Have your Python code call a LAMMPS library function
that evaluates a compute and returns (a pointer to) its output.
This is all discussed in the Python doc pages in LAMMPS.
Steve