[BUG] LAMMPS converter with a the custom file format does not copy velocities data

[ChiCheng45]

Description of the error I am running a LAMMPS MD simulation and dumping the trajectory to a custom file format with the command.

dump                 dumpTraj all custom 60 argon.txt id type x y z vx vy vz

I can see velocity data in argon.txt, but the data did not get copied into the MDANSE trajectory file. Using the MDAnalysis converter with this dump file produces an MDANSE trajectory file with velocity data.

[oerc0122]

I don't think the original did this so I never put it in the rework, it's certainly very easy to add if we want it.

Are there any other properties we might be able to get from lammps which might be helpful so we can get them in together?

[ChiCheng45]

I'm not sure, I think just velocities for now. @MBartkowiakSTFC do you have any ideas?

[MBartkowiakSTFC]

We may be interested in getting out the time-dependent:

• velocities (very likely)
• partial charges (moderately unlikely)
• forces (we don't use them now, but maybe in the future)

I am pretty sure that the charges work already.