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LammpsData.from_file does not read in bond types, angle types, etc. #2015

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tawe141 opened this issue Dec 11, 2020 · 0 comments
Closed

LammpsData.from_file does not read in bond types, angle types, etc. #2015

tawe141 opened this issue Dec 11, 2020 · 0 comments

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@tawe141
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tawe141 commented Dec 11, 2020

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
...

Here's the data file to reproduce this: https://www.dropbox.com/s/8rezwjb5rs9hddn/system.data?dl=0

Desktop (please complete the following information):

  • OS: Mac OSX 10.15.17
  • Version: 2020.12.3
@shyuep shyuep closed this as completed Aug 13, 2023
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