Index _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | R | S | T | U | V | W | Z _ __init__() (nvalchemi.dynamics.BaseDynamics method) (nvalchemi.dynamics.ConvergenceHook method) (nvalchemi.dynamics.DataSink method) (nvalchemi.dynamics.DemoDynamics method) (nvalchemi.dynamics.DistributedPipeline method) (nvalchemi.dynamics.FusedStage method) (nvalchemi.dynamics.GPUBuffer method) (nvalchemi.dynamics.Hook method) (nvalchemi.dynamics.hooks.BiasedPotentialHook method) (nvalchemi.dynamics.hooks.ConvergedSnapshotHook method) (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook method) (nvalchemi.dynamics.hooks.FreezeAtomsHook method) (nvalchemi.dynamics.hooks.LoggingHook method) (nvalchemi.dynamics.hooks.MaxForceClampHook method) (nvalchemi.dynamics.hooks.NaNDetectorHook method) (nvalchemi.dynamics.hooks.NeighborListHook method) (nvalchemi.dynamics.hooks.ProfilerHook method) (nvalchemi.dynamics.hooks.SnapshotHook method) (nvalchemi.dynamics.hooks.WrapPeriodicHook method) (nvalchemi.dynamics.HookStageEnum method) (nvalchemi.dynamics.HostMemory method) (nvalchemi.dynamics.SizeAwareSampler method) (nvalchemi.dynamics.ZarrData method) __len__() (nvalchemi.dynamics.DataSink method) __needs_keys__ (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) (nvalchemi.dynamics.FusedStage attribute) __provides_keys__ (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) (nvalchemi.dynamics.FusedStage attribute) _dist_initialized (nvalchemi.dynamics.DistributedPipeline attribute) _prev_accelerations (nvalchemi.dynamics.DemoDynamics attribute) _store (nvalchemi.data.AtomicDataZarrReader attribute) (nvalchemi.data.AtomicDataZarrWriter attribute) A action (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) adapt_input() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.demo.DemoModelWrapper method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.lj.LennardJonesModelWrapper method) (nvalchemi.models.mace.MACEWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) adapt_output() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.demo.DemoModelWrapper method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.lj.LennardJonesModelWrapper method) (nvalchemi.models.mace.MACEWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) add_custom() (nvalchemi.data.AtomicDataZarrWriter method) add_edge_property() (nvalchemi.data.AtomicData method) add_key() (nvalchemi.data.Batch method) add_node_property() (nvalchemi.data.AtomicData method) add_output_head() (nvalchemi.models.base.BaseModelMixin method) add_system_property() (nvalchemi.data.AtomicData method) AFTER_COMPUTE (nvalchemi.dynamics.HookStageEnum attribute) AFTER_POST_UPDATE (nvalchemi.dynamics.HookStageEnum attribute) AFTER_PRE_UPDATE (nvalchemi.dynamics.HookStageEnum attribute) AFTER_STEP (nvalchemi.dynamics.HookStageEnum attribute) append() (nvalchemi.data.AtomicDataZarrWriter method) (nvalchemi.data.Batch method) append_data() (nvalchemi.data.Batch method) atomic_masses (nvalchemi.data.AtomicData attribute) atomic_numbers (nvalchemi.data.AtomicData attribute) AtomicData (class in nvalchemi.data) AtomicDataZarrReader (class in nvalchemi.data) AtomicDataZarrWriter (class in nvalchemi.data) B BaseDynamics (class in nvalchemi.dynamics) BaseModelMixin (class in nvalchemi.models.base) Batch (class in nvalchemi.data) batch (nvalchemi.data.Batch property) batch_size (nvalchemi.data.Batch property) BEFORE_COMPUTE (nvalchemi.dynamics.HookStageEnum attribute) BEFORE_POST_UPDATE (nvalchemi.dynamics.HookStageEnum attribute) BEFORE_PRE_UPDATE (nvalchemi.dynamics.HookStageEnum attribute) BEFORE_STEP (nvalchemi.dynamics.HookStageEnum attribute) bias_fn (nvalchemi.dynamics.hooks.BiasedPotentialHook attribute) BiasedPotentialHook (class in nvalchemi.dynamics.hooks) C cancel_prefetch() (nvalchemi.data.Dataset method) capacity (nvalchemi.dynamics.DataSink attribute) (nvalchemi.dynamics.GPUBuffer attribute) (nvalchemi.dynamics.HostMemory attribute) (nvalchemi.dynamics.ZarrData attribute) cell (nvalchemi.data.AtomicData attribute) check_edge_consistency() (nvalchemi.data.AtomicData method) check_fp_dtype_consistency() (nvalchemi.data.AtomicData method) check_node_consistency() (nvalchemi.data.AtomicData method) chemical_hash (nvalchemi.data.AtomicData property) clone() (nvalchemi.data.Batch method) close() (nvalchemi.data.AtomicDataZarrReader method) (nvalchemi.data.Dataset method) (nvalchemi.data.Reader method) compile_kwargs (nvalchemi.dynamics.FusedStage attribute) compile_step (nvalchemi.dynamics.FusedStage attribute) ComposableModelWrapper (class in nvalchemi.models.composable) compute_dipoles (nvalchemi.models.base.ModelConfig attribute) compute_embeddings() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.composable.ComposableModelWrapper method) (nvalchemi.models.demo.DemoModelWrapper method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.lj.LennardJonesModelWrapper method) (nvalchemi.models.mace.MACEWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) compute_forces (nvalchemi.models.base.ModelConfig attribute) compute_hessians (nvalchemi.models.base.ModelConfig attribute) compute_stresses (nvalchemi.models.base.ModelConfig attribute) contiguous() (nvalchemi.data.Batch method) ConvergedSnapshotHook (class in nvalchemi.dynamics.hooks) convergence_hook (nvalchemi.dynamics.BaseDynamics attribute) ConvergenceHook (class in nvalchemi.dynamics) cpu() (nvalchemi.data.Batch method) criteria (nvalchemi.dynamics.ConvergenceHook attribute) cuda() (nvalchemi.data.Batch method) cutoff (nvalchemi.models.mace.MACEWrapper property) D DataLoader (class in nvalchemi.data) Dataset (class in nvalchemi.data) DataSink (class in nvalchemi.dynamics) defrag() (nvalchemi.data.Batch method) defragment() (nvalchemi.data.AtomicDataZarrWriter method) delete() (nvalchemi.data.AtomicDataZarrWriter method) DemoDynamics (class in nvalchemi.dynamics) DemoModel (class in nvalchemi.models.demo) DemoModelWrapper (class in nvalchemi.models.demo) device (nvalchemi.data.AtomicData property) (nvalchemi.data.Batch attribute) (nvalchemi.dynamics.GPUBuffer attribute) DFTD3ModelWrapper (class in nvalchemi.models.dftd3) dipoles (nvalchemi.data.AtomicData attribute) DistributedPipeline (class in nvalchemi.dynamics) drain() (nvalchemi.dynamics.DataSink method) dt (nvalchemi.dynamics.DemoDynamics attribute) dtype (nvalchemi.data.AtomicData property) (nvalchemi.models.demo.DemoModelWrapper property) E edge_index (nvalchemi.data.AtomicData attribute) edge_properties (nvalchemi.data.AtomicData property) edge_ptr (nvalchemi.data.Batch property) embedding_shapes (nvalchemi.models.base.BaseModelMixin property) (nvalchemi.models.composable.ComposableModelWrapper property) (nvalchemi.models.demo.DemoModelWrapper property) (nvalchemi.models.dftd3.DFTD3ModelWrapper property) (nvalchemi.models.ewald.EwaldModelWrapper property) (nvalchemi.models.lj.LennardJonesModelWrapper property) (nvalchemi.models.mace.MACEWrapper property) (nvalchemi.models.pme.PMEModelWrapper property) empty() (nvalchemi.data.Batch class method) empty_like() (nvalchemi.data.Batch class method) energies (nvalchemi.data.AtomicData attribute) EnergyDriftMonitorHook (class in nvalchemi.dynamics.hooks) enforce_device_consistency() (nvalchemi.data.AtomicData method) entry_status (nvalchemi.dynamics.FusedStage attribute) EwaldModelWrapper (class in nvalchemi.models.ewald) exit_status (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.FusedStage attribute) export_model() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.composable.ComposableModelWrapper method) (nvalchemi.models.demo.DemoModelWrapper method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.lj.LennardJonesModelWrapper method) (nvalchemi.models.mace.MACEWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) extra_keys (nvalchemi.dynamics.hooks.NaNDetectorHook attribute) F field_names (nvalchemi.data.Reader property) forces (nvalchemi.data.AtomicData attribute) forward() (nvalchemi.models.composable.ComposableModelWrapper method) (nvalchemi.models.demo.DemoModel method) (nvalchemi.models.demo.DemoModelWrapper method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.lj.LennardJonesModelWrapper method) (nvalchemi.models.mace.MACEWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) freeze_category (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute) FreezeAtomsHook (class in nvalchemi.dynamics.hooks) frequency (nvalchemi.dynamics.ConvergenceHook attribute) (nvalchemi.dynamics.Hook attribute) (nvalchemi.dynamics.hooks.BiasedPotentialHook attribute) (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute) (nvalchemi.dynamics.hooks.MaxForceClampHook attribute) (nvalchemi.dynamics.hooks.NaNDetectorHook attribute) (nvalchemi.dynamics.hooks.ProfilerHook attribute) (nvalchemi.dynamics.hooks.SnapshotHook attribute) (nvalchemi.dynamics.hooks.WrapPeriodicHook attribute) from_atoms() (nvalchemi.data.AtomicData class method) from_checkpoint() (nvalchemi.models.mace.MACEWrapper class method) from_data_list() (nvalchemi.data.Batch class method) FusedStage (class in nvalchemi.dynamics) G get_data() (nvalchemi.data.Batch method) get_metadata() (nvalchemi.data.Dataset method) GPUBuffer (class in nvalchemi.dynamics) gradient_keys (nvalchemi.models.base.ModelConfig attribute) graph_charges (nvalchemi.data.AtomicData attribute) H Hook (class in nvalchemi.dynamics) hooks (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) HookStageEnum (class in nvalchemi.dynamics) HostMemory (class in nvalchemi.dynamics) I include_kinetic (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) index_select() (nvalchemi.data.Batch method) info (nvalchemi.data.AtomicData attribute) input_data() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) invalidate_cache() (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) irecv() (nvalchemi.data.Batch class method) isend() (nvalchemi.data.Batch method) K keys (nvalchemi.data.Batch attribute) L LennardJonesModelWrapper (class in nvalchemi.models.lj) LoggingHook (class in nvalchemi.dynamics.hooks) M MACEWrapper (class in nvalchemi.models.mace) make_neighbor_hooks() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.composable.ComposableModelWrapper method) max_force (nvalchemi.dynamics.hooks.MaxForceClampHook attribute) max_num_nodes (nvalchemi.data.Batch property) MaxForceClampHook (class in nvalchemi.dynamics.hooks) metric (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) model (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) (nvalchemi.models.mace.MACEWrapper attribute) model_card (nvalchemi.models.base.BaseModelMixin property) (nvalchemi.models.composable.ComposableModelWrapper property) (nvalchemi.models.demo.DemoModelWrapper property) (nvalchemi.models.dftd3.DFTD3ModelWrapper property) (nvalchemi.models.ewald.EwaldModelWrapper property) (nvalchemi.models.lj.LennardJonesModelWrapper property) (nvalchemi.models.mace.MACEWrapper property) (nvalchemi.models.pme.PMEModelWrapper property) model_config (nvalchemi.data.AtomicData attribute) (nvalchemi.models.base.ModelCard attribute) (nvalchemi.models.base.ModelConfig attribute) (nvalchemi.models.composable.ComposableModelWrapper property) (nvalchemi.models.dftd3.DFTD3ModelWrapper attribute) (nvalchemi.models.ewald.EwaldModelWrapper attribute) (nvalchemi.models.lj.LennardJonesModelWrapper attribute) (nvalchemi.models.mace.MACEWrapper attribute) (nvalchemi.models.pme.PMEModelWrapper attribute) model_dump() (nvalchemi.data.Batch method) model_is_conservative (nvalchemi.dynamics.BaseDynamics attribute) ModelCard (class in nvalchemi.models.base) ModelConfig (class in nvalchemi.models.base) models (nvalchemi.models.composable.ComposableModelWrapper attribute) N n_steps (nvalchemi.dynamics.BaseDynamics attribute) NaNDetectorHook (class in nvalchemi.dynamics.hooks) needs_neighborlist (nvalchemi.models.base.ModelCard property) NeighborListHook (class in nvalchemi.dynamics.hooks) next_rank (nvalchemi.dynamics.DemoDynamics attribute) node_attrs (nvalchemi.data.AtomicData attribute) node_charges (nvalchemi.data.AtomicData attribute) node_properties (nvalchemi.data.AtomicData property) num_edges (nvalchemi.data.AtomicData property) (nvalchemi.data.Batch property) num_edges_list (nvalchemi.data.Batch property) num_edges_per_graph (nvalchemi.data.Batch property) num_graphs (nvalchemi.data.Batch property) num_nodes (nvalchemi.data.AtomicData property) (nvalchemi.data.Batch property) num_nodes_list (nvalchemi.data.Batch property) num_nodes_per_graph (nvalchemi.data.Batch property) num_workers (nvalchemi.data.Dataset attribute) O ON_CONVERGE (nvalchemi.dynamics.HookStageEnum attribute) output_data() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.dftd3.DFTD3ModelWrapper method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.lj.LennardJonesModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) P pbc (nvalchemi.data.AtomicData attribute) pin_memory() (nvalchemi.data.Batch method) PMEModelWrapper (class in nvalchemi.models.pme) positions (nvalchemi.data.AtomicData attribute) prefetch() (nvalchemi.data.Dataset method) prefetch_batch() (nvalchemi.data.Dataset method) prior_rank (nvalchemi.dynamics.DemoDynamics attribute) ProfilerHook (class in nvalchemi.dynamics.hooks) ptr (nvalchemi.data.Batch property) put() (nvalchemi.data.Batch method) R read() (nvalchemi.dynamics.DataSink method) Reader (class in nvalchemi.data) reader (nvalchemi.data.Dataset attribute) recv() (nvalchemi.data.Batch class method) refresh() (nvalchemi.data.AtomicDataZarrReader method) S send() (nvalchemi.data.Batch method) set_epoch() (nvalchemi.data.DataLoader method) shifts (nvalchemi.data.AtomicData attribute) sink (nvalchemi.dynamics.hooks.SnapshotHook attribute) SizeAwareSampler (class in nvalchemi.dynamics) SnapshotHook (class in nvalchemi.dynamics.hooks) source_status (nvalchemi.dynamics.ConvergenceHook attribute) stage (nvalchemi.dynamics.ConvergenceHook attribute) (nvalchemi.dynamics.Hook attribute) (nvalchemi.dynamics.hooks.BiasedPotentialHook attribute) (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute) (nvalchemi.dynamics.hooks.MaxForceClampHook attribute) (nvalchemi.dynamics.hooks.NaNDetectorHook attribute) (nvalchemi.dynamics.hooks.SnapshotHook attribute) (nvalchemi.dynamics.hooks.WrapPeriodicHook attribute) stages (nvalchemi.dynamics.DistributedPipeline attribute) (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute) (nvalchemi.dynamics.hooks.ProfilerHook attribute) step_count (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) store (nvalchemi.dynamics.ZarrData attribute) stresses (nvalchemi.data.AtomicData attribute) sub_stages (nvalchemi.dynamics.FusedStage attribute) synchronized (nvalchemi.dynamics.DistributedPipeline attribute) system_capacity (nvalchemi.data.Batch property) system_properties (nvalchemi.data.AtomicData property) T target_device (nvalchemi.data.Dataset attribute) target_status (nvalchemi.dynamics.ConvergenceHook attribute) threshold (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) timings (nvalchemi.dynamics.hooks.ProfilerHook attribute) to() (nvalchemi.data.Batch method) to_data_list() (nvalchemi.data.Batch method) trim() (nvalchemi.data.Batch method) U unit_shifts (nvalchemi.data.AtomicData attribute) use_default_categories() (nvalchemi.data.AtomicData method) use_default_masses() (nvalchemi.data.AtomicData method) use_default_velocities() (nvalchemi.data.AtomicData method) V virials (nvalchemi.data.AtomicData attribute) W WrapPeriodicHook (class in nvalchemi.dynamics.hooks) write() (nvalchemi.data.AtomicDataZarrWriter method) (nvalchemi.dynamics.DataSink method) Z ZarrData (class in nvalchemi.dynamics) zero() (nvalchemi.data.Batch method) (nvalchemi.dynamics.DataSink method) zero_forces (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute)
