nvalchemi.dynamics.HookStageEnum#
- class nvalchemi.dynamics.HookStageEnum(*values)[source]#
Enumeration of stages in the dynamics step where hooks can be executed.
Each stage corresponds to a specific point in the simulation step, allowing hooks to be triggered before or after key operations.
- BEFORE_STEP#
Fired at the very beginning of a step, before any operations.
- Type:
int
- BEFORE_PRE_UPDATE#
Fired before the pre_update (first half of integrator) is called.
- Type:
int
- AFTER_PRE_UPDATE#
Fired after the pre_update completes.
- Type:
int
- BEFORE_COMPUTE#
Fired before the model forward pass (force/energy computation).
- Type:
int
- AFTER_COMPUTE#
Fired after the model forward pass completes.
- Type:
int
- BEFORE_POST_UPDATE#
Fired before the post_update (second half of integrator) is called.
- Type:
int
- AFTER_POST_UPDATE#
Fired after the post_update completes.
- Type:
int
- AFTER_STEP#
Fired at the very end of a step, after all operations.
- Type:
int
- ON_CONVERGE#
Fired when a convergence criterion is met (e.g., for optimizers).
- Type:
int
- __init__(*args, **kwds)#
Attributes