COMET

Pressure COntroller using METropolis algorithm (COMET).

Quickstart

Install the package in editable mode:

pip install -e .

Run the example workflow configuration from the repository root:

comet run examples/config.yaml

You will need to provide your own:

• An energy backend: a MACE model file (mace, the default) or the orca executable on your PATH plus orca_* settings (energy_backend: orca)
• A gas-template directory with one <species>.xyz file per gas (e.g. H2.xyz, N2.xyz)
• A LAMMPS restart/data file — a small example (examples/final.lammps, an Fe slab with H₂ gas) is included with the repository, so the quickstart runs once you supply a backend and templates

Show the available commands:

comet --help

The comet module can also be invoked directly:

python -m comet --help

Configuration

An example configuration is provided at examples/config.yaml, loaded with yaml.safe_load. The energy backend is selected with energy_backend (mace or orca). Pressure control is set per species via partial_pressures (omit a species to freeze it). The GCMC insertion region is derived from the restart file and z_cutoff.