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Describe the bug
Reading a LAMMPS data file via LammpsData.from_file() does not read in the bond types, angle types, dihedral types, and improper types.
To Reproduce
from pymatgen.io.lammps.data import LammpsData
ld = LammpsData.from_file(filepath)
print(ld)
gives the output:
Generated by pymatgen.io.lammps.data.LammpsData
174 atoms
201 bonds
420 angles
438 dihedrals
54 impropers
107 atom types # bond types, angle types, etc. should be below this line
0.000000 21.657000 xlo xhi
0.000000 18.755512 ylo yhi
0.000000 6.766600 zlo zhi
-10.828500 0.000000 0.000000 xy xz yz
...
Describe the bug
Reading a LAMMPS data file via
LammpsData.from_file()
does not read in the bond types, angle types, dihedral types, and improper types.To Reproduce
gives the output:
Here's the data file to reproduce this: https://www.dropbox.com/s/8rezwjb5rs9hddn/system.data?dl=0
Desktop (please complete the following information):
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