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.DynamicsStage method) (nvalchemi.dynamics.FusedStage method) (nvalchemi.dynamics.GPUBuffer 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.ProfilerHook method) (nvalchemi.dynamics.hooks.SnapshotHook method) (nvalchemi.dynamics.HostMemory method) (nvalchemi.dynamics.SizeAwareSampler method) (nvalchemi.dynamics.ZarrData method) (nvalchemi.hooks.BiasedPotentialHook method) (nvalchemi.hooks.Hook method) (nvalchemi.hooks.HookContext method) (nvalchemi.hooks.HookRegistryMixin method) (nvalchemi.hooks.NeighborListHook method) (nvalchemi.hooks.WrapPeriodicHook 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) _config (nvalchemi.data.AtomicDataZarrWriter attribute) _dist_initialized (nvalchemi.dynamics.DistributedPipeline attribute) _prev_accelerations (nvalchemi.dynamics.DemoDynamics attribute) _profiled_stages (nvalchemi.dynamics.hooks.ProfilerHook attribute) _stage_type (nvalchemi.hooks.HookRegistryMixin attribute) _store (nvalchemi.data.AtomicDataZarrReader attribute) (nvalchemi.data.AtomicDataZarrWriter attribute) A action (nvalchemi.dynamics.hooks.EnergyDriftMonitorHook attribute) active_outputs (nvalchemi.models.base.ModelConfig attribute) adapt_input() (nvalchemi.models.aimnet2.AIMNet2Wrapper method) (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.aimnet2.AIMNet2Wrapper method) (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.DynamicsStage attribute) AFTER_POST_UPDATE (nvalchemi.dynamics.DynamicsStage attribute) AFTER_PRE_UPDATE (nvalchemi.dynamics.DynamicsStage attribute) AFTER_STEP (nvalchemi.dynamics.DynamicsStage attribute) AIMNet2Wrapper (class in nvalchemi.models.aimnet2) 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) autograd_inputs (nvalchemi.models.base.ModelConfig attribute) autograd_outputs (nvalchemi.models.base.ModelConfig attribute) B BaseDynamics (class in nvalchemi.dynamics) BaseModelMixin (class in nvalchemi.models.base) Batch (class in nvalchemi.data) batch (nvalchemi.hooks.HookContext attribute) batch_idx (nvalchemi.data.Batch property) batch_ptr (nvalchemi.data.Batch property) batch_size (nvalchemi.data.Batch property) BEFORE_COMPUTE (nvalchemi.dynamics.DynamicsStage attribute) BEFORE_POST_UPDATE (nvalchemi.dynamics.DynamicsStage attribute) BEFORE_PRE_UPDATE (nvalchemi.dynamics.DynamicsStage attribute) BEFORE_STEP (nvalchemi.dynamics.DynamicsStage attribute) bias_fn (nvalchemi.hooks.BiasedPotentialHook attribute) BiasedPotentialHook (class in nvalchemi.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) charge (nvalchemi.data.AtomicData attribute) charges (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) compute_embeddings() (nvalchemi.models.aimnet2.AIMNet2Wrapper method) (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.pipeline.PipelineModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) contiguous() (nvalchemi.data.Batch method) converged_mask (nvalchemi.hooks.HookContext attribute) 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) dipole (nvalchemi.data.AtomicData attribute) direct_derivative_keys() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.ewald.EwaldModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) 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) DynamicsStage (class in nvalchemi.dynamics) E edge_properties (nvalchemi.data.AtomicData property) edge_ptr (nvalchemi.data.Batch property) embedding_shapes (nvalchemi.models.aimnet2.AIMNet2Wrapper property) (nvalchemi.models.base.BaseModelMixin 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.pipeline.PipelineModelWrapper property) (nvalchemi.models.pme.PMEModelWrapper property) empty() (nvalchemi.data.Batch class method) empty_like() (nvalchemi.data.Batch class method) energy (nvalchemi.data.AtomicData attribute) EnergyDriftMonitorHook (class in nvalchemi.dynamics.hooks) enforce_device_consistency() (nvalchemi.data.AtomicData method) entry_status (nvalchemi.dynamics.FusedStage attribute) epoch (nvalchemi.hooks.HookContext attribute) EwaldModelWrapper (class in nvalchemi.models.ewald) exit_status (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.FusedStage attribute) export_model() (nvalchemi.models.aimnet2.AIMNet2Wrapper method) (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.pipeline.PipelineModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) extra_keys (nvalchemi.dynamics.hooks.NaNDetectorHook attribute) extra_repr() (nvalchemi.models.aimnet2.AIMNet2Wrapper 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.pipeline.PipelineModelWrapper method) (nvalchemi.models.pme.PMEModelWrapper method) F field_names (nvalchemi.data.Reader property) forces (nvalchemi.data.AtomicData attribute) forward() (nvalchemi.models.aimnet2.AIMNet2Wrapper 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.pipeline.PipelineModelWrapper 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.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.hooks.BiasedPotentialHook attribute) (nvalchemi.hooks.Hook attribute) (nvalchemi.hooks.WrapPeriodicHook attribute) from_atoms() (nvalchemi.data.AtomicData class method) from_checkpoint() (nvalchemi.models.aimnet2.AIMNet2Wrapper class method) (nvalchemi.models.demo.DemoModelWrapper class method) (nvalchemi.models.mace.MACEWrapper class method) from_data_list() (nvalchemi.data.Batch class method) from_structure() (nvalchemi.data.AtomicData class method) FusedStage (class in nvalchemi.dynamics) G get_data() (nvalchemi.data.Batch method) get_metadata() (nvalchemi.data.Dataset method) global_rank (nvalchemi.hooks.HookContext attribute) GPUBuffer (class in nvalchemi.dynamics) gradient_keys (nvalchemi.models.base.ModelConfig attribute) gradients (nvalchemi.hooks.HookContext attribute) H Hook (class in nvalchemi.hooks) HookContext (class in nvalchemi.hooks) HookRegistryMixin (class in nvalchemi.hooks) hooks (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) (nvalchemi.hooks.HookRegistryMixin attribute) 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) load() (nvalchemi.models.pipeline.PipelineModelWrapper class method) LoggingHook (class in nvalchemi.dynamics.hooks) loss (nvalchemi.hooks.HookContext attribute) lr_scheduler (nvalchemi.hooks.HookContext attribute) M MACEWrapper (class in nvalchemi.models.mace) make_neighbor_hooks() (nvalchemi.models.base.BaseModelMixin method) (nvalchemi.models.pipeline.PipelineModelWrapper 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.hooks.HookContext attribute) (nvalchemi.models.aimnet2.AIMNet2Wrapper attribute) (nvalchemi.models.mace.MACEWrapper attribute) model_config (nvalchemi.data.AtomicData attribute) (nvalchemi.data.datapipes.ZarrArrayConfig attribute) (nvalchemi.data.datapipes.ZarrWriteConfig attribute) (nvalchemi.models.aimnet2.AIMNet2Wrapper attribute) (nvalchemi.models.base.ModelConfig attribute) (nvalchemi.models.dftd3.DFTD3ModelWrapper attribute) (nvalchemi.models.ewald.EwaldModelWrapper attribute) (nvalchemi.models.lj.LennardJonesModelWrapper attribute) (nvalchemi.models.mace.MACEWrapper attribute) (nvalchemi.models.pipeline.PipelineModelWrapper attribute) (nvalchemi.models.pme.PMEModelWrapper attribute) model_dump() (nvalchemi.data.Batch method) model_is_conservative (nvalchemi.dynamics.BaseDynamics attribute) model_post_init() (nvalchemi.data.AtomicData method) ModelConfig (class in nvalchemi.models.base) N n_steps (nvalchemi.dynamics.BaseDynamics attribute) NaNDetectorHook (class in nvalchemi.dynamics.hooks) needs_neighborlist (nvalchemi.models.base.ModelConfig property) needs_pbc (nvalchemi.models.base.ModelConfig attribute) neighbor_config (nvalchemi.models.base.ModelConfig attribute) neighbor_list (nvalchemi.data.AtomicData attribute) neighbor_list_shifts (nvalchemi.data.AtomicData attribute) neighbor_matrix (nvalchemi.data.AtomicData attribute) neighbor_matrix_shifts (nvalchemi.data.AtomicData attribute) NeighborListHook (class in nvalchemi.hooks) next_rank (nvalchemi.dynamics.DemoDynamics attribute) node_attrs (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_neighbors (nvalchemi.data.AtomicData attribute) 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.DynamicsStage attribute) optimizer (nvalchemi.hooks.HookContext attribute) optional_inputs (nvalchemi.models.base.ModelConfig 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) outputs (nvalchemi.models.base.ModelConfig attribute) P pbc (nvalchemi.data.AtomicData attribute) pin_memory() (nvalchemi.data.Batch method) PipelineGroup (class in nvalchemi.models.pipeline) PipelineModelWrapper (class in nvalchemi.models.pipeline) PipelineStep (class in nvalchemi.models.pipeline) 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) 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) required_inputs (nvalchemi.models.base.ModelConfig attribute) S save() (nvalchemi.models.pipeline.PipelineModelWrapper method) send() (nvalchemi.data.Batch method) set_config() (nvalchemi.models.base.BaseModelMixin 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.hooks.EnergyDriftMonitorHook attribute) (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute) (nvalchemi.dynamics.hooks.MaxForceClampHook attribute) (nvalchemi.dynamics.hooks.NaNDetectorHook attribute) (nvalchemi.dynamics.hooks.SnapshotHook attribute) (nvalchemi.hooks.BiasedPotentialHook attribute) (nvalchemi.hooks.Hook attribute) (nvalchemi.hooks.WrapPeriodicHook attribute) stages (nvalchemi.dynamics.DistributedPipeline attribute) step_count (nvalchemi.dynamics.BaseDynamics attribute) (nvalchemi.dynamics.DemoDynamics attribute) (nvalchemi.hooks.HookContext attribute) (nvalchemi.hooks.HookRegistryMixin attribute) store (nvalchemi.dynamics.ZarrData attribute) stress (nvalchemi.data.AtomicData attribute) sub_stages (nvalchemi.dynamics.FusedStage attribute) supports_pbc (nvalchemi.models.base.ModelConfig 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 use_default_categories() (nvalchemi.data.AtomicData method) use_default_masses() (nvalchemi.data.AtomicData method) use_default_velocities() (nvalchemi.data.AtomicData method) V virial (nvalchemi.data.AtomicData attribute) W workflow (nvalchemi.hooks.HookContext attribute) WrapPeriodicHook (class in nvalchemi.hooks) write() (nvalchemi.data.AtomicDataZarrWriter method) (nvalchemi.dynamics.DataSink method) Z ZarrArrayConfig (class in nvalchemi.data.datapipes) ZarrData (class in nvalchemi.dynamics) ZarrWriteConfig (class in nvalchemi.data.datapipes) zero() (nvalchemi.data.Batch method) (nvalchemi.dynamics.DataSink method) zero_forces (nvalchemi.dynamics.hooks.FreezeAtomsHook attribute)
