MACE with latest version of LAMMPS, giving error

[ShubhangG]

Hi,

In the the installation documentation of MACE with LAMMPS, a very old version of lammps is forked into the MACE github. I installed a recent version of LAMMPS and followed the installation exactly as the link suggested. The installation went smoothly, the package ML-MACE installed smoothly.

But when I ran a simple LAMMPS run, the lammps output file raised an error that pair_style mace does not exist.

Is there a way I can fix that, and use the latest version of lammps and not rely on the old forked version of lammps given in the MACE documentation?

[wcwitt]

For now, the only option is our fork. Is there a particular reason you need the very latest LAMMPS? Or is it just that you don't like having multiple installations.

[ShubhangG]

I just need a later version of lammps. I want to run ipi -- path integral MD code which handshakes with LAMMPS using our MACE model. They recently updated their code to interface with LAMMPS better and I wanted to update lammps so that I could do MACE+LAMMPS+Ipi Pimd.

[wcwitt]

We have already started the process of bringing our fork up to date with this year's LAMMPS release. Until recently, there hasn't been any good reason to do so, but it's probably worthwhile now. Do you know whether you need the current develop, release, or stable?

[ShubhangG]

The current stable release will be great. Not necessary for develop.