deepmd.pt package

Subpackages

• deepmd.pt.entrypoints package
  • Submodules
  • deepmd.pt.entrypoints.main module
    • SummaryPrinter
      • SummaryPrinter.get_backend_info()
      • SummaryPrinter.get_compute_device()
      • SummaryPrinter.get_ngpus()
      • SummaryPrinter.is_built_with_cuda()
      • SummaryPrinter.is_built_with_rocm()
    • freeze()
    • get_trainer()
    • main()
    • train()
• deepmd.pt.infer package
  • Submodules
  • deepmd.pt.infer.deep_eval module
    • DeepEval
      • DeepEval.eval()
      • DeepEval.get_dim_aparam()
      • DeepEval.get_dim_fparam()
      • DeepEval.get_has_efield()
      • DeepEval.get_ntypes()
      • DeepEval.get_ntypes_spin()
      • DeepEval.get_numb_dos()
      • DeepEval.get_rcut()
      • DeepEval.get_sel_type()
      • DeepEval.get_type_map()
      • DeepEval.model_type
    • eval_model()
  • deepmd.pt.infer.inference module
    • Tester
      • Tester.get_data()
      • Tester.run()
    • save_detail_file()
    • save_txt_file()
• deepmd.pt.loss package
  • DenoiseLoss
    • DenoiseLoss.forward()
    • DenoiseLoss.training
  • EnergyStdLoss
    • EnergyStdLoss.forward()
    • EnergyStdLoss.label_requirement
    • EnergyStdLoss.training
  • TaskLoss
    • TaskLoss.forward()
    • TaskLoss.label_requirement
    • TaskLoss.training
  • TensorLoss
    • TensorLoss.forward()
    • TensorLoss.label_requirement
    • TensorLoss.training
  • Submodules
  • deepmd.pt.loss.denoise module
    • DenoiseLoss
      • DenoiseLoss.forward()
      • DenoiseLoss.training
  • deepmd.pt.loss.ener module
    • EnergyStdLoss
      • EnergyStdLoss.forward()
      • EnergyStdLoss.label_requirement
      • EnergyStdLoss.training
  • deepmd.pt.loss.loss module
    • TaskLoss
      • TaskLoss.forward()
      • TaskLoss.label_requirement
      • TaskLoss.training
  • deepmd.pt.loss.tensor module
    • TensorLoss
      • TensorLoss.forward()
      • TensorLoss.label_requirement
      • TensorLoss.training
• deepmd.pt.model package
  • Subpackages
    • deepmd.pt.model.atomic_model package
      • BaseAtomicModel
      • DPAtomicModel
      • DPZBLLinearAtomicModel
      • LinearAtomicModel
      • PairTabAtomicModel
      • Submodules
      • deepmd.pt.model.atomic_model.base_atomic_model module
      • deepmd.pt.model.atomic_model.dp_atomic_model module
      • deepmd.pt.model.atomic_model.linear_atomic_model module
      • deepmd.pt.model.atomic_model.pairtab_atomic_model module
    • deepmd.pt.model.backbone package
      • BackBone
      • Evoformer2bBackBone
      • Submodules
      • deepmd.pt.model.backbone.backbone module
      • deepmd.pt.model.backbone.evoformer2b module
    • deepmd.pt.model.descriptor package
      • BaseDescriptor
      • DescriptorBlock
      • DescrptBlockHybrid
      • DescrptBlockRepformers
      • DescrptBlockSeA
      • DescrptBlockSeAtten
      • DescrptDPA1
      • DescrptDPA2
      • DescrptGaussianLcc
      • DescrptHybrid
      • DescrptSeA
      • DescrptSeR
      • make_default_type_embedding()
      • prod_env_mat()
      • Submodules
      • deepmd.pt.model.descriptor.base_descriptor module
      • deepmd.pt.model.descriptor.descriptor module
      • deepmd.pt.model.descriptor.dpa1 module
      • deepmd.pt.model.descriptor.dpa2 module
      • deepmd.pt.model.descriptor.env_mat module
      • deepmd.pt.model.descriptor.gaussian_lcc module
      • deepmd.pt.model.descriptor.hybrid module
      • deepmd.pt.model.descriptor.repformer_layer module
      • deepmd.pt.model.descriptor.repformers module
      • deepmd.pt.model.descriptor.se_a module
      • deepmd.pt.model.descriptor.se_atten module
      • deepmd.pt.model.descriptor.se_r module
    • deepmd.pt.model.model package
      • BaseModel
      • DPModel
      • DPZBLModel
      • EnergyModel
      • get_model()
      • get_zbl_model()
      • make_hessian_model()
      • make_model()
      • Submodules
      • deepmd.pt.model.model.dipole_model module
      • deepmd.pt.model.model.dp_model module
      • deepmd.pt.model.model.dp_zbl_model module
      • deepmd.pt.model.model.ener_model module
      • deepmd.pt.model.model.make_hessian_model module
      • deepmd.pt.model.model.make_model module
      • deepmd.pt.model.model.model module
      • deepmd.pt.model.model.polar_model module
      • deepmd.pt.model.model.transform_output module
    • deepmd.pt.model.network package
      • Submodules
      • deepmd.pt.model.network.mlp module
      • deepmd.pt.model.network.network module
    • deepmd.pt.model.task package
      • BaseFitting
      • DenoiseNet
      • DipoleFittingNet
      • EnergyFittingNet
      • EnergyFittingNetDirect
      • Fitting
      • FittingNetAttenLcc
      • PolarFittingNet
      • TypePredictNet
      • Submodules
      • deepmd.pt.model.task.atten_lcc module
      • deepmd.pt.model.task.base_fitting module
      • deepmd.pt.model.task.denoise module
      • deepmd.pt.model.task.dipole module
      • deepmd.pt.model.task.ener module
      • deepmd.pt.model.task.fitting module
      • deepmd.pt.model.task.polarizability module
      • deepmd.pt.model.task.task module
      • deepmd.pt.model.task.type_predict module
• deepmd.pt.optimizer package
  • KFOptimizerWrapper
    • KFOptimizerWrapper.update_denoise_coord()
    • KFOptimizerWrapper.update_energy()
    • KFOptimizerWrapper.update_force()
  • LKFOptimizer
    • LKFOptimizer.set_grad_prefactor()
    • LKFOptimizer.step()
  • Submodules
  • deepmd.pt.optimizer.KFWrapper module
    • KFOptimizerWrapper
      • KFOptimizerWrapper.update_denoise_coord()
      • KFOptimizerWrapper.update_energy()
      • KFOptimizerWrapper.update_force()
  • deepmd.pt.optimizer.LKF module
    • LKFOptimizer
      • LKFOptimizer.set_grad_prefactor()
      • LKFOptimizer.step()
• deepmd.pt.train package
  • Submodules
  • deepmd.pt.train.training module
    • Trainer
      • Trainer.get_data()
      • Trainer.print_header()
      • Trainer.print_on_training()
      • Trainer.run()
      • Trainer.save_model()
  • deepmd.pt.train.wrapper module
    • ModelWrapper
      • ModelWrapper.forward()
      • ModelWrapper.get_extra_state()
      • ModelWrapper.set_extra_state()
      • ModelWrapper.share_params()
      • ModelWrapper.training
• deepmd.pt.utils package
  • AtomExcludeMask
    • AtomExcludeMask.forward()
    • AtomExcludeMask.reinit()
    • AtomExcludeMask.training
  • PairExcludeMask
    • PairExcludeMask.forward()
    • PairExcludeMask.reinit()
    • PairExcludeMask.training
  • Submodules
  • deepmd.pt.utils.ase_calc module
    • DPCalculator
  • deepmd.pt.utils.auto_batch_size module
    • AutoBatchSize
      • AutoBatchSize.is_gpu_available()
      • AutoBatchSize.is_oom_error()
  • deepmd.pt.utils.cache module
    • lru_cache()
  • deepmd.pt.utils.dataloader module
    • BackgroundConsumer
      • BackgroundConsumer.run()
    • BufferedIterator
    • DpLoaderSet
      • DpLoaderSet.add_data_requirement()
      • DpLoaderSet.print_summary()
      • DpLoaderSet.set_noise()
    • collate_batch()
    • get_weighted_sampler()
    • setup_seed()
  • deepmd.pt.utils.dataset module
    • DeepmdDataSetForLoader
      • DeepmdDataSetForLoader.add_data_requirement()
  • deepmd.pt.utils.dp_random module
    • choice()
    • random()
    • seed()
    • shuffle()
  • deepmd.pt.utils.env module
    • GLOBAL_ENER_FLOAT_PRECISION
    • GLOBAL_NP_FLOAT_PRECISION
  • deepmd.pt.utils.env_mat_stat module
    • EnvMatStat
      • EnvMatStat.compute_stat()
    • EnvMatStatSe
      • EnvMatStatSe.get_hash()
      • EnvMatStatSe.iter()
  • deepmd.pt.utils.exclude_mask module
    • AtomExcludeMask
      • AtomExcludeMask.forward()
      • AtomExcludeMask.reinit()
      • AtomExcludeMask.training
    • PairExcludeMask
      • PairExcludeMask.forward()
      • PairExcludeMask.reinit()
      • PairExcludeMask.training
  • deepmd.pt.utils.finetune module
    • change_finetune_model_params()
  • deepmd.pt.utils.learning_rate module
    • LearningRateExp
      • LearningRateExp.value()
  • deepmd.pt.utils.multi_task module
    • get_class_name()
    • preprocess_shared_params()
  • deepmd.pt.utils.neighbor_stat module
    • NeighborStat
      • NeighborStat.iterator()
    • NeighborStatOP
      • NeighborStatOP.forward()
      • NeighborStatOP.training
  • deepmd.pt.utils.nlist module
    • build_multiple_neighbor_list()
    • build_neighbor_list()
    • extend_coord_with_ghosts()
    • extend_input_and_build_neighbor_list()
    • get_multiple_nlist_key()
    • nlist_distinguish_types()
  • deepmd.pt.utils.plugin module
    • Plugin
      • Plugin.get_plugin()
      • Plugin.register()
    • PluginVariant
    • VariantABCMeta
    • VariantMeta
  • deepmd.pt.utils.preprocess module
    • Region3D
      • Region3D.get_face_distance()
      • Region3D.inter2phys()
      • Region3D.phys2inter()
    • append_neighbors()
    • build_inside_clist()
    • build_neighbor_list()
    • compute_pbc_shift()
    • compute_serial_cid()
    • compute_smooth_weight()
    • make_env_mat()
    • normalize_coord()
  • deepmd.pt.utils.region module
    • b_to_face_distance()
    • inter2phys()
    • normalize_coord()
    • phys2inter()
    • to_face_distance()
  • deepmd.pt.utils.serialization module
    • deserialize_to_file()
    • serialize_from_file()
  • deepmd.pt.utils.stat module
    • make_stat_input()
  • deepmd.pt.utils.update_sel module
    • UpdateSel
      • UpdateSel.hook()
      • UpdateSel.neighbor_stat
  • deepmd.pt.utils.utils module
    • ActivationFn
      • ActivationFn.forward()
      • ActivationFn.training
    • dict_to_device()
    • get_activation_fn()
    • to_numpy_array()
    • to_torch_tensor()