mmml gui¶
Molecular viewer GUI.
Usage¶
mmml gui --help
Options¶
usage: mmml gui [-h] [--data-dir DATA_DIR | --file FILE] [--port PORT]
[--host HOST] [--dev] [--no-browser]
[--model-params MODEL_PARAMS] [--model-config MODEL_CONFIG]
[--enable-runner] [--runner-cwd RUNNER_CWD]
Start the MMML molecular viewer server
Input & configuration:
--data-dir, -d DATA_DIR
Directory containing molecular data files (default:
current directory)
--model-config MODEL_CONFIG
Optional path to model config JSON for hidden-state
inspection
Scientific model:
--model-params MODEL_PARAMS
Path to model parameters JSON for hidden-state
inspection
Diagnostics & safety:
-h, --help show this help message and exit
Other options:
--file, -f FILE Single molecular file to view (pre-load instead of
browsing)
--port, -p PORT Port to run the server on (default: 8000)
--host HOST Host to bind to (default: 127.0.0.1)
--dev Development mode: only serve API (use npm run dev for
frontend)
--no-browser Do not open browser automatically
--enable-runner Enable the job runner: launch and live-stream `mmml md-
system` runs on this host via /api/jobs (SSE). Intended
for remote/HPC use behind an SSH port-forward. Executes
subprocesses, so keep it off public networks.
--runner-cwd RUNNER_CWD
Working directory that runner jobs launch from (default:
--data-dir or cwd)
Examples: # Use current directory as data dir; load files from file browser mmml
gui # Serve all molecular files from a specific directory mmml gui --data-dir
./trajectories # Pre-load a single file mmml gui --file simulation.npz # Custom
port mmml gui --data-dir ./data --port 8080 # Development mode (React dev server
handles frontend) mmml gui --data-dir ./data --dev Supported file formats: -
.npz : MMML NPZ format (R, Z, E, F, D, etc.) - .traj : ASE trajectory files -
.pdb : PDB protein/molecule files