Unable to read (atom symbols) atom types from lammps trajectory file
I was trying to read the lammps trajectory file using:
from ase.io.lammpsrun import read_lammps_dump a = read_lammps_dump(‘tiny_EQLB_120_EQLB.lammpstrj’, index=0)
As I assigned the atom symbols, my trajectory file has a str ‘Si’ ‘Ge’, and above command preventing me from reading the dump file. I can use sed and convert the 'str' to 'int', but I need atom symbol to collect the some other parameters from trajectory file.
for example to grab the atom indexes:
t = np.array([atom.index for atom in trj if atom.symbol == target])
Earlier I use to convert lammps trajectory file to extendedxyz (only because atom symbols) using other program like OVITO. Do you have any solution for above problem, so everything can be done in ASE?