ERROR when running CPM in triclinic box:

[andresordorica]

mbuild/mbuild/formats/lammpsdata.py

Line 1136 in 7da0c05

data.write("{0:.6f} {1:.6f} {2:6f} xy xz yz\n".format(xy, xz, yz))

Even though the box has no tilt, this lines makes the modify kspace throw an error, in case the tilt is 0.0 0.0 0.0 this line should be omitted.

[daico007]

Good catch, I will have a PR to fix this by next Monday unless you beat me to it.

[daico007]

I was checking the lammpsdata.py (so the lammps writer), so there's actually already a check in place to handle the orthogonal box (https://github.com/mosdef-hub/mbuild/blob/main/mbuild/formats/lammpsdata.py#L1096-L1109), can you provide a minimal working example of the system when you encounter the error? There might be something else wrong with the box I think.