m3triq 0.2.18 → 0.2.19

package/dist/cli.js

@@ -26,7 +26,7 @@ const program = new Command();
 program
     .name('m3t')
     .description('M3TRIQ — protein-ligand analysis from the terminal')
-    .version('0.2.18')
+    .version('0.2.19')
     .option('--json', 'Output as JSON (machine-readable)')
     .hook('preAction', (thisCommand) => {
     const opts = thisCommand.optsWithGlobals();

package/dist/commands/md.js

@@ -18,14 +18,16 @@ export function registerMdCommands(program) {
         .option('--ns <n>', 'Override simulation duration in nanoseconds (1-100)')
         .option('--temperature <K>', 'Temperature in Kelvin', '300')
         .option('--membrane', 'Cell-membrane MD: embed the protein in a POPC lipid bilayer (CHARMM36) instead of a water box. For membrane proteins (GPCRs, transporters, channels). Provide a membrane-oriented structure (TM axis along Z, e.g. from OPM); larger system so it runs slower than a soluble-protein MD of the same length.')
-        .option('--gpu <type>', 'GPU backend: a100 (default, GCP A100-40GB), h100 (Nebius H100-80GB) or h200 (Nebius H200-141GB) — both Nebius GPUs are in eu-north1. Use a Nebius GPU for large membrane/complex systems that need the big VRAM, or for lower wall-clock latency; h200 has ~1.4× h100 bandwidth (MD is bandwidth-bound) for a modestly higher rate.', 'a100')
         .description('Submit a molecular dynamics simulation job')
         .action(async (opts) => {
         const project = requireProject();
         const agents = createAgentsClient();
-        const gpu = String(opts.gpu || 'a100').toLowerCase();
-        if (gpu !== 'a100' && gpu !== 'h100' && gpu !== 'h200') {
-            process.stderr.write(`Error: --gpu must be 'a100', 'h100' or 'h200' (got '${opts.gpu}')\n`);
+        // --gpu (h100/h200 via Nebius) is deliberately NOT exposed yet: the Nebius backend is
+        // still pending provisioning. The plumbing below stays so it can be re-enabled by
+        // restoring the .option() line above once that lands.
+        const gpu = 'a100';
+        if (gpu !== 'a100') {
+            process.stderr.write(`Error: unsupported --gpu value\n`);
             process.exit(1);
         }
         const params = {

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "m3triq",
-  "version": "0.2.18",
+  "version": "0.2.19",
   "description": "M3TRIQ \u2014 protein-ligand analysis from the terminal",
   "type": "module",
   "bin": {