add system idx as param

curtischong · curtischong · commit fe07159d395d · 2025-08-02T16:05:15.000-07:00
diff --git a/torch_sim/integrators/nvt.py b/torch_sim/integrators/nvt.py
@@ -389,6 +389,7 @@ def nvt_nose_hoover_init(
             cell=state.cell,
             pbc=state.pbc,
             atomic_numbers=atomic_numbers,
+            system_idx=state.system_idx,
             chain=chain_fns.initialize(total_dof, KE, kT),
             _chain_fns=chain_fns,  # Store the chain functions
         )

Original file line number	Diff line number	Diff line change
`@@ -389,6 +389,7 @@ def nvt_nose_hoover_init(`
`389`	`389`	`cell=state.cell,`
`390`	`390`	`pbc=state.pbc,`
`391`	`391`	`atomic_numbers=atomic_numbers,`
	`392`	`+ system_idx=state.system_idx,`
`392`	`393`	`chain=chain_fns.initialize(total_dof, KE, kT),`
`393`	`394`	`_chain_fns=chain_fns, # Store the chain functions`
`394`	`395`	`)`