qsnake / ase Goto Github PK

Hi everyone,
I installed the python version of lammps today using conda to be able to use it with ase and be able to use the calculator class LAMMPSlib. I define my parameters as follows and it is asking me to redefine the kspace_style again even though, I believe I am redefining it in the correct parameter "post_changebox_cmds".

Why wouldn't this work? or how can I fix this following code?

`atoms = read_lammps_data('0_gb5310.data', atom_style = 'full')

header = ["units metal",
"atom_style full",
"boundary p p p",
"kspace_style pppm 1.0e-6"]

cmds = [
"pair_style buck/coul/long 10 10",
"pair_coeff * * 0.0 1.0 0.0",
"pair_coeff 1 3 905.700 0.39760 0.0",
"pair_coeff 3 3 9547.96 0.21916 32.000",
"pair_coeff 2 3 2179.122 0.30384 8.986"]

postcmds = ["kspace_style pppm 1.0e-6"]

lammps = LAMMPSlib(lmpcmds=cmds, lammps_header = header, post_changebox_cmds = postcmds, log_file = 'test.log')

atoms.calc = lammps

atoms.get_potential_energy()`

Error: Must redefine kspace_style after changing to triclinic box