Index _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | R | S | T | U | W _ __call__() (flashcart.data.padding.PadAtomicData method) (flashcart.training.loss.LossFunction method) (flashcart.training.loss.PropertyLossFunction method) (flashcart.training.loss.WeightedSumLoss method) A add_param_group() (flashcart.training.muon.HybridMuon method) apply_path_weight() (in module flashcart.o3.utils) AtomicConfig (class in flashcart.data.data) AtomicData (class in flashcart.data.data) AtomicDataset (class in flashcart.data.dataset) AtomisticModel (class in flashcart.model.atomistic) B BesselBasis (class in flashcart.nn.radial) broadcast_pre_fit_state() (flashcart.model.flashcart.FlashCartPotential method) build() (flashcart.data.neighbors.NeighborList method) build_lammps_unified() (in module flashcart.calculators.lammps_mliap) C calculate() (flashcart.calculators.ase.FlashCartCalculator method) calculate_envelope() (flashcart.nn.radial.PolynomialCutoff static method) cartesian_to_irreps() (in module flashcart.o3.utils) ChebyshevBasis (class in flashcart.nn.radial) clear_compile_cache() (flashcart.model.atomistic.AtomisticModel method) compute() (flashcart.training.loss.LossAccumulator method) compute_forces() (flashcart.calculators.lammps_mliap.FlashCartLAMMPSUnified method) compute_keys (flashcart.training.loss.LossFunction property) (flashcart.training.loss.PropertyLossFunction property) (flashcart.training.loss.WeightedSumLoss property) compute_neighbors() (flashcart.data.data.AtomicConfig method) configure_autograd_for_compile() (in module flashcart.utils.compile) copy() (flashcart.data.neighbors.NeighborList method) count_output_paths() (in module flashcart.o3.utils) D DistributedStridedSampler (class in flashcart.data.samplers) DynamicBatchSampler (class in flashcart.data.samplers) E EnergyReadoutLayer (class in flashcart.nn.layers) env_bool() (in module flashcart.utils.env) env_int() (in module flashcart.utils.env) epoch_learning_rates() (in module flashcart.training.muon_norm) EquivariantGatedLayer (class in flashcart.nn.layers) EvaluationTask (class in flashcart.training.tasks) extra_atoms (flashcart.data.padding.PadAtomicData property) extra_repr() (flashcart.o3.linear.LinearLayer method) F fabric_from_config() (in module flashcart.utils.distributed) flashcart.calculators.ase module flashcart.calculators.lammps_mliap module flashcart.cli.lammps_mliap module flashcart.cli.profile module flashcart.cli.test module flashcart.cli.train module flashcart.data.data module flashcart.data.dataset module flashcart.data.graph module flashcart.data.neighbors module flashcart.data.padding module flashcart.data.samplers module flashcart.data.statistics module flashcart.data.utils module flashcart.model.atomistic module flashcart.model.flashcart module flashcart.nn.layers module flashcart.nn.radial module flashcart.o3.irreps module flashcart.o3.kernel_config module flashcart.o3.linear module flashcart.o3.tensor_product module flashcart.o3.utils module flashcart.training.loss module flashcart.training.muon module flashcart.training.muon_norm module flashcart.training.optimizers module flashcart.training.schedulers module flashcart.training.tasks module flashcart.utils.compile module flashcart.utils.config module flashcart.utils.distributed module flashcart.utils.env module flashcart.utils.geometry module flashcart.utils.logging module flashcart.utils.parameter_groups module flashcart.utils.scatter module FlashCartCalculator (class in flashcart.calculators.ase) FlashCartLAMMPSUnified (class in flashcart.calculators.lammps_mliap) FlashCartPotential (class in flashcart.model.flashcart) forecast_weight_norm() (in module flashcart.training.muon_norm) format_forecast() (in module flashcart.training.muon_norm) forward() (flashcart.model.atomistic.AtomisticModel method) (flashcart.model.flashcart.FlashCartPotential method) (flashcart.nn.layers.EnergyReadoutLayer method) (flashcart.nn.layers.EquivariantGatedLayer method) (flashcart.nn.layers.InteractionLayer method) (flashcart.nn.layers.IrrepsSelector method) (flashcart.nn.layers.LinearLayer method) (flashcart.nn.layers.ProductLayer method) (flashcart.nn.layers.ProductPathWeights method) (flashcart.nn.layers.RescaledSigmoidLayer method) (flashcart.nn.layers.RescaledSiLULayer method) (flashcart.nn.layers.RMSLayerNorm method) (flashcart.nn.layers.ScaleShiftEnergyLayer method) (flashcart.nn.radial.BesselBasis method) (flashcart.nn.radial.ChebyshevBasis method) (flashcart.nn.radial.PolynomialCutoff method) (flashcart.o3.irreps.Irreps method) (flashcart.o3.linear.LinearLayer method) (flashcart.o3.tensor_product.TensorProduct method) forward_normalized() (flashcart.o3.irreps.Irreps method) from_arrays() (flashcart.data.neighbors.NeighborList class method) from_ase() (flashcart.data.data.AtomicConfig class method) from_checkpoint() (flashcart.calculators.ase.FlashCartCalculator class method) (flashcart.model.atomistic.AtomisticModel class method) from_config() (flashcart.data.data.AtomicData class method) (flashcart.model.atomistic.AtomisticModel class method) (flashcart.model.flashcart.FlashCartPotential class method) from_extxyz() (flashcart.data.dataset.AtomicDataset class method) from_target_batch_size() (flashcart.data.samplers.DynamicBatchSampler class method) G get() (flashcart.data.dataset.AtomicDataset method) (flashcart.data.dataset.HDF5Dataset method) get_atomic_energy_shifts() (in module flashcart.data.statistics) get_avg_neighbors() (in module flashcart.data.statistics) get_cartesian_slices() (in module flashcart.o3.utils) get_denominator() (flashcart.training.loss.PropertyLossFunction method) get_edge_vectors() (in module flashcart.utils.geometry) get_elements() (in module flashcart.data.utils) get_force_rms() (in module flashcart.data.statistics) get_irreps_shapes() (in module flashcart.o3.utils) get_irreps_slices() (in module flashcart.o3.utils) get_linear_triton_kernel_options() (in module flashcart.o3.utils) get_residuals() (flashcart.training.loss.PropertyLossFunction method) get_sizes() (flashcart.data.dataset.AtomicDataset method) get_triton_dot_input_precision() (in module flashcart.o3.utils) graph_dict_from_mliap() (in module flashcart.calculators.lammps_mliap) graph_from_ase() (in module flashcart.data.graph) graph_from_config() (in module flashcart.data.graph) graph_from_mliap() (in module flashcart.calculators.lammps_mliap) H HDF5Dataset (class in flashcart.data.dataset) HybridMuon (class in flashcart.training.muon) I implemented_properties (flashcart.calculators.ase.FlashCartCalculator attribute) initialize() (flashcart.nn.layers.ScaleShiftEnergyLayer method) InteractionLayer (class in flashcart.nn.layers) Irreps (class in flashcart.o3.irreps) irreps_to_cartesian() (in module flashcart.o3.utils) IrrepsSelector (class in flashcart.nn.layers) is_built (flashcart.data.neighbors.NeighborList property) is_extensive (flashcart.training.loss.LossFunction property) (flashcart.training.loss.PropertyLossFunction property) (flashcart.training.loss.WeightedSumLoss property) is_global_zero() (in module flashcart.utils.distributed) iter_child_special_parameters() (in module flashcart.utils.parameter_groups) K kernel_l_max() (in module flashcart.o3.kernel_config) L lammps_data_slot() (in module flashcart.utils.lammps) lammps_exchange_features() (in module flashcart.utils.lammps) lammps_forward_exchange() (in module flashcart.utils.lammps) lammps_reverse_exchange() (in module flashcart.utils.lammps) len() (flashcart.data.dataset.AtomicDataset method) (flashcart.data.dataset.HDF5Dataset method) LinearLayer (class in flashcart.nn.layers) (class in flashcart.o3.linear) load_config() (in module flashcart.utils.config) load_model_config() (flashcart.model.atomistic.AtomisticModel class method) (in module flashcart.model.atomistic) load_state_dict() (flashcart.training.muon.HybridMuon method) load_weights() (flashcart.model.atomistic.AtomisticModel method) load_yaml() (in module flashcart.utils.config) loss_from_config() (in module flashcart.training.loss) LossAccumulator (class in flashcart.training.loss) LossFunction (class in flashcart.training.loss) M main() (in module flashcart.cli.lammps_mliap) (in module flashcart.cli.profile) (in module flashcart.cli.test) (in module flashcart.cli.train) make_loader() (in module flashcart.data.dataset) make_optimizer() (in module flashcart.training.optimizers) make_predict_padder() (in module flashcart.training.tasks) make_scheduler() (in module flashcart.training.schedulers) max_graphs (flashcart.data.samplers.DynamicBatchSampler property) merge_compute_keys() (in module flashcart.training.loss) module flashcart.calculators.ase flashcart.calculators.lammps_mliap flashcart.cli.lammps_mliap flashcart.cli.profile flashcart.cli.test flashcart.cli.train flashcart.data.data flashcart.data.dataset flashcart.data.graph flashcart.data.neighbors flashcart.data.padding flashcart.data.samplers flashcart.data.statistics flashcart.data.utils flashcart.model.atomistic flashcart.model.flashcart flashcart.nn.layers flashcart.nn.radial flashcart.o3.irreps flashcart.o3.kernel_config flashcart.o3.linear flashcart.o3.tensor_product flashcart.o3.utils flashcart.training.loss flashcart.training.muon flashcart.training.muon_norm flashcart.training.optimizers flashcart.training.schedulers flashcart.training.tasks flashcart.utils.compile flashcart.utils.config flashcart.utils.distributed flashcart.utils.env flashcart.utils.geometry flashcart.utils.logging flashcart.utils.parameter_groups flashcart.utils.scatter momentum_norm_report() (in module flashcart.training.muon_norm) muon_weight_decay() (in module flashcart.training.muon_norm) N name (flashcart.training.loss.LossFunction property) (flashcart.training.loss.PropertyLossFunction property) (flashcart.training.loss.WeightedSumLoss property) NeighborList (class in flashcart.data.neighbors) nonfinite_report() (flashcart.training.muon.HybridMuon method) numbers_to_types() (in module flashcart.data.utils) O optimizer_from_config() (in module flashcart.training.optimizers) P PadAtomicData (class in flashcart.data.padding) padded_predict() (in module flashcart.training.tasks) parse_config_args() (in module flashcart.utils.config) parse_override() (in module flashcart.utils.config) per_rank_batch_size() (in module flashcart.utils.distributed) PolynomialCutoff (class in flashcart.nn.radial) pre_fit() (flashcart.model.atomistic.AtomisticModel method) (flashcart.model.flashcart.FlashCartPotential method) predict() (flashcart.model.atomistic.AtomisticModel method) predict_kwargs() (in module flashcart.training.tasks) preserve_grad_state() (in module flashcart.training.tasks) ProductLayer (class in flashcart.nn.layers) ProductPathWeights (class in flashcart.nn.layers) profile() (in module flashcart.cli.profile) PropertyLossFunction (class in flashcart.training.loss) R random_split_indices() (in module flashcart.data.dataset) read_extxyz() (in module flashcart.data.utils) read_hdf5() (in module flashcart.data.utils) reduce_batch() (flashcart.training.loss.LossFunction method) (flashcart.training.loss.PropertyLossFunction method) (flashcart.training.loss.WeightedSumLoss method) reduce_overall() (flashcart.training.loss.LossFunction method) (flashcart.training.loss.PropertyLossFunction method) (flashcart.training.loss.WeightedSumLoss method) RescaledSigmoidLayer (class in flashcart.nn.layers) RescaledSiLULayer (class in flashcart.nn.layers) reset() (flashcart.training.loss.LossAccumulator method) RMSLayerNorm (class in flashcart.nn.layers) rotate_irreps() (in module flashcart.o3.utils) run() (flashcart.training.tasks.EvaluationTask method) (flashcart.training.tasks.TrainingTask method) S save_inference_checkpoint() (flashcart.model.atomistic.AtomisticModel method) save_inference_metadata() (in module flashcart.model.atomistic) save_lammps_unified() (in module flashcart.calculators.lammps_mliap) save_weights() (flashcart.model.atomistic.AtomisticModel method) save_yaml() (in module flashcart.utils.config) ScaleShiftEnergyLayer (class in flashcart.nn.layers) scatter_sum() (in module flashcart.utils.scatter) scheduler_from_config() (in module flashcart.training.schedulers) seed_budgets() (flashcart.data.padding.PadAtomicData method) seed_padder_from_loader() (in module flashcart.training.tasks) set_avg_neighbors() (flashcart.nn.layers.InteractionLayer method) set_epoch() (flashcart.data.samplers.DistributedStridedSampler method) (flashcart.data.samplers.DynamicBatchSampler method) setup_logger() (in module flashcart.utils.logging) slice_padded_outputs() (in module flashcart.data.padding) split_dataset() (in module flashcart.data.dataset) step() (flashcart.training.muon.HybridMuon method) T TensorProduct (class in flashcart.o3.tensor_product) test() (in module flashcart.cli.test) to_ase() (flashcart.data.data.AtomicConfig method) to_config() (flashcart.data.data.AtomicData method) to_model_config() (flashcart.model.atomistic.AtomisticModel method) (flashcart.model.flashcart.FlashCartPotential method) to_voigt6() (in module flashcart.utils.geometry) torch_device_from_config() (in module flashcart.utils.config) total_atoms (flashcart.data.padding.PadAtomicData property) total_edges (flashcart.data.padding.PadAtomicData property) total_graphs (flashcart.data.padding.PadAtomicData property) train() (in module flashcart.cli.train) training_loss() (flashcart.training.loss.LossFunction method) (flashcart.training.loss.WeightedSumLoss method) TrainingTask (class in flashcart.training.tasks) types_to_one_hot() (in module flashcart.data.utils) U unwrap_model() (in module flashcart.training.tasks) update() (flashcart.training.loss.LossAccumulator method) update_graph_positions() (in module flashcart.data.graph) uses_periodic_shifts() (in module flashcart.utils.geometry) W weight_rms_report() (in module flashcart.training.muon_norm) WeightedSumLoss (class in flashcart.training.loss) write_extxyz() (in module flashcart.data.utils) write_hdf5() (in module flashcart.data.utils)