[Feature Request]: LAMMPS with QET Support

[sreeharshab]

Email (Optional)

bsreeharsha@g.ucla.edu

Problem

• The current matml Docker image does not contain updated matgl and ase dependencies and breaks while using QET models.
• Furthermore, it was very difficult for me to find documentation on how to load the Docker image and what syntax of LAMMPS pair_style and pair_coeff to use.

Proposed Solution

• The Docker image can be updated using the following Dockerfile and bash commands.

FROM materialsvirtuallab/matml:latest
RUN pip install --upgrade matgl ase

docker build -t materialsvirtuallab/matml:latest .
docker save materialsvirtuallab/matml:latest | gzip > matml-updated.tar

• Include the following documentation on the MatGL website:

# Load the Docker image available in matml.tar
docker load -i matml.tar

# Run LAMMPS
docker run --rm -e <ENV_VARIABLE> -v ./:/work -w /work materialsvirtuallab/matml:latest lmp -in lammps.in

# pair_style and pair_coeff in lammps.in
pair_style gnnp
pair_coeff * * matgl ./QET-MatQ-PES Si Al

Alternatives

No response

Code of Conduct

• I agree to follow this project's Code of Conduct

[atulcthakur]

Hi @sreeharshab,

Thanks for bringing this to our attention.
We will update the docker containers and the documentation.