hippynn package
Documentation for hippynn package.
The hippynn python package.
Subpackages
- custom_kernels package
set_custom_kernels()- autograd_wrapper module
- env_cupy module
- env_numba module
- env_pytorch module
- fast_convert module
- tensor_wrapper module
- test_env_cupy module
- test_env_numba module
Envops_testerEnvops_tester.__init__()Envops_tester.all_close_witherror()Envops_tester.check_all_grad()Envops_tester.check_all_grad_once()Envops_tester.check_allclose()Envops_tester.check_allclose_once()Envops_tester.check_correctness()Envops_tester.check_empty()Envops_tester.check_grad_and_gradgrad()Envops_tester.check_speed()
TimedSnippetTimerHolderget_simulated_data()main()
- utils module
- databases package
- experiment package
SetupParamsassemble_for_training()setup_and_train()setup_training()test_model()train_model()- assembly module
- controllers module
- device module
- evaluator module
- metric_tracker module
- routines module
- serialization module
- step_functions module
- graphs package
GraphModuleIdxTypePredictorcompute_evaluation_order()copy_subgraph()find_relatives()find_unique_relative()get_connected_nodes()get_subgraph()make_ensemble()replace_node()- indextransformers package
- indextypes package
- nodes package
- base package
- excited module
- indexers module
- inputs module
- loss module
- misc module
- networks module
- pairs module
- physics module
- tags module
- targets module
- ensemble module
- gops module
- graph module
- predictor module
- viz module
- interfaces package
- ase_interface package
AseDatabaseHippynnCalculatorHippynnCalculator.__init__()HippynnCalculator.calculate()HippynnCalculator.calculation_required()HippynnCalculator.get_charges()HippynnCalculator.get_dipole()HippynnCalculator.get_dipole_moment()HippynnCalculator.get_energies()HippynnCalculator.get_energy()HippynnCalculator.get_forces()HippynnCalculator.get_free_energy()HippynnCalculator.get_magmom()HippynnCalculator.get_magmoms()HippynnCalculator.get_potential_energies()HippynnCalculator.get_potential_energy()HippynnCalculator.get_property()HippynnCalculator.get_stress()HippynnCalculator.get_stresses()HippynnCalculator.rebuild_neighbors()HippynnCalculator.set_atoms()HippynnCalculator.to()
calculator_from_model()- ase_database module
- ase_unittests module
- calculator module
HippynnCalculatorHippynnCalculator.__init__()HippynnCalculator.calculate()HippynnCalculator.calculation_required()HippynnCalculator.get_charges()HippynnCalculator.get_dipole()HippynnCalculator.get_dipole_moment()HippynnCalculator.get_energies()HippynnCalculator.get_energy()HippynnCalculator.get_forces()HippynnCalculator.get_free_energy()HippynnCalculator.get_magmom()HippynnCalculator.get_magmoms()HippynnCalculator.get_potential_energies()HippynnCalculator.get_potential_energy()HippynnCalculator.get_property()HippynnCalculator.get_stress()HippynnCalculator.get_stresses()HippynnCalculator.rebuild_neighbors()HippynnCalculator.set_atoms()HippynnCalculator.to()
PBCHandlecalculator_from_model()pass_to_pytorch()setup_ASE_graph()
- pairfinder module
- lammps_interface package
- pyseqm_interface package
- callback module
- check module
- gen_par module
- mlseqm module
- seqm_modules module
- seqm_nodes module
- seqm_one module
- schnetpack_interface package
- ase_interface package
- layers package
- pairs package
- algebra module
- excited module
- hiplayers module
- indexers module
- physics module
- regularization module
- targets module
- transform module
- networks package
- plotting package
Submodules