-
-

molecular_dynamics namespace

+
+

molecular_dynamics package

Documentation for hippynn.molecular_dynamics package.

Submodules

diff --git a/api_documentation/hippynn.molecular_dynamics.md.html b/api_documentation/hippynn.molecular_dynamics.md.html index 4a91d27d..e78c544a 100644 --- a/api_documentation/hippynn.molecular_dynamics.md.html +++ b/api_documentation/hippynn.molecular_dynamics.md.html @@ -23,7 +23,7 @@ - + @@ -57,7 +57,7 @@
  • graphs package
  • interfaces package
  • layers package
    • -
  • molecular_dynamics namespace
    • diff --git a/api_documentation/hippynn.networks.hipnn.html b/api_documentation/hippynn.networks.hipnn.html index 60da15ce..c50ebd80 100644 --- a/api_documentation/hippynn.networks.hipnn.html +++ b/api_documentation/hippynn.networks.hipnn.html @@ -57,7 +57,7 @@
  • graphs package
  • interfaces package
  • layers package
    • -
  • molecular_dynamics namespace
    • +
  • molecular_dynamics package
  • networks package
    • hipnn module
      • Hipnn
          diff --git a/api_documentation/hippynn.networks.html b/api_documentation/hippynn.networks.html index 9f8e3cd5..cdb41a80 100644 --- a/api_documentation/hippynn.networks.html +++ b/api_documentation/hippynn.networks.html @@ -57,7 +57,7 @@
        • graphs package
        • interfaces package
        • layers package
          • -
        • molecular_dynamics namespace
          • +
        • molecular_dynamics package
        • networks package diff --git a/api_documentation/hippynn.plotting.html b/api_documentation/hippynn.plotting.html index ace8c3fb..28ca9b3a 100644 --- a/api_documentation/hippynn.plotting.html +++ b/api_documentation/hippynn.plotting.html @@ -57,7 +57,7 @@
        • graphs package
        • interfaces package
        • layers package
          • -
        • molecular_dynamics namespace
          • +
        • molecular_dynamics package
        • networks package
        • plotting package
          • plotmaker module
            • diff --git a/api_documentation/hippynn.plotting.plotmaker.html b/api_documentation/hippynn.plotting.plotmaker.html index df5c01f6..4056308f 100644 --- a/api_documentation/hippynn.plotting.plotmaker.html +++ b/api_documentation/hippynn.plotting.plotmaker.html @@ -57,7 +57,7 @@
          • graphs package
          • interfaces package
          • layers package
            • -
          • molecular_dynamics namespace
            • +
          • molecular_dynamics package
          • networks package
          • plotting package
            • plotmaker module
                diff --git a/api_documentation/hippynn.plotting.plotters.html b/api_documentation/hippynn.plotting.plotters.html index dde041d1..d98f556b 100644 --- a/api_documentation/hippynn.plotting.plotters.html +++ b/api_documentation/hippynn.plotting.plotters.html @@ -57,7 +57,7 @@
              • graphs package
              • interfaces package
              • layers package
                • -
              • molecular_dynamics namespace
                • +
              • molecular_dynamics package
              • networks package
              • plotting package
                • plotmaker module
                  • diff --git a/api_documentation/hippynn.plotting.timeplots.html b/api_documentation/hippynn.plotting.timeplots.html index 4f39a04d..153dc322 100644 --- a/api_documentation/hippynn.plotting.timeplots.html +++ b/api_documentation/hippynn.plotting.timeplots.html @@ -57,7 +57,7 @@
                • graphs package
                • interfaces package
                • layers package
                  • -
                • molecular_dynamics namespace
                  • +
                • molecular_dynamics package
                • networks package
                • plotting package
                  • plotmaker module
                    • diff --git a/api_documentation/hippynn.pretraining.html b/api_documentation/hippynn.pretraining.html index d15b7bb9..0327db1c 100644 --- a/api_documentation/hippynn.pretraining.html +++ b/api_documentation/hippynn.pretraining.html @@ -57,7 +57,7 @@
                  • graphs package
                  • interfaces package
                  • layers package
                    • -
                  • molecular_dynamics namespace
                    • +
                  • molecular_dynamics package
                  • networks package
                  • plotting package
                  • pretraining module
                    • -
                  • molecular_dynamics namespace
                      +
                    • molecular_dynamics package
                      • diff --git a/objects.inv b/objects.inv index 2265916e..c177f8a5 100644 Binary files a/objects.inv and b/objects.inv differ diff --git a/searchindex.js b/searchindex.js index 706bf46a..f115ec2c 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"A MultiNode": [[119, "a-multinode"]], "ASE Calculators": [[101, "ase-calculators"]], "ASE Objects Database handling": [[120, "ase-objects-database-handling"]], "Adding constraints to possible parents": [[119, "adding-constraints-to-possible-parents"]], "Advanced Details": [[112, "advanced-details"]], "Caching Pre-computed Pairs": [[109, "caching-pre-computed-pairs"]], "Conda": [[115, "conda"]], "Contents:": [[114, null], [122, null]], "Controller": [[102, "controller"]], "Creating Custom Node Types": [[119, "creating-custom-node-types"]], "Cross-device restart": [[112, "cross-device-restart"]], "Custom Kernels": [[117, "custom-kernels"]], "Custom Kernels for fast execution": 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(formassertion method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.FormAssertion.add_class_doc", false]], "add_class_doc() (formassertlength method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.FormAssertLength.add_class_doc", false]], "add_class_doc() (formhandler method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.FormHandler.add_class_doc", false]], "add_class_doc() (formtransformer method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.FormTransformer.add_class_doc", false]], "add_class_doc() (indexformtransformer method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.IndexFormTransformer.add_class_doc", false]], "add_class_doc() (mainoutputtransformer method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.MainOutputTransformer.add_class_doc", false]], "add_output() (predictor method)": [[26, "hippynn.graphs.Predictor.add_output", false], [55, "hippynn.graphs.predictor.Predictor.add_output", false]], "addnode (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.AddNode", false]], "adds_to_forms() (in module hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.adds_to_forms", false]], "all_close_witherror() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.all_close_witherror", false]], "alphascreening (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.AlphaScreening", false]], "alwaysmatch (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.AlwaysMatch", false]], "apply_to_database() (predictor method)": [[26, "hippynn.graphs.Predictor.apply_to_database", false], [55, "hippynn.graphs.predictor.Predictor.apply_to_database", false]], "arrdict_len() (in module hippynn.tools)": [[99, "hippynn.tools.arrdict_len", false]], "as_numpy() (in module hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.as_numpy", false]], "as_tensor() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.as_tensor", false]], "ase_compute_neighbors() (in module hippynn.interfaces.ase_interface.pairfinder)": [[62, "hippynn.interfaces.ase_interface.pairfinder.ASE_compute_neighbors", false]], "ase_filterpair_coulomb_construct() (in module hippynn.interfaces.ase_interface.ase_unittests)": [[60, "hippynn.interfaces.ase_interface.ase_unittests.ASE_FilterPair_Coulomb_Construct", false]], "asedatabase (class in hippynn.databases)": [[11, "hippynn.databases.AseDatabase", false]], "asedatabase (class in hippynn.interfaces.ase_interface)": [[58, "hippynn.interfaces.ase_interface.AseDatabase", false]], "asedatabase (class in hippynn.interfaces.ase_interface.ase_database)": [[59, "hippynn.interfaces.ase_interface.ase_database.AseDatabase", false]], "aseneighbors (class in hippynn.interfaces.ase_interface.pairfinder)": [[62, "hippynn.interfaces.ase_interface.pairfinder.ASENeighbors", false]], "asepairnode (class in hippynn.interfaces.ase_interface.pairfinder)": [[62, "hippynn.interfaces.ase_interface.pairfinder.ASEPairNode", false]], "assemble_for_training() (in module hippynn.experiment)": [[17, "hippynn.experiment.assemble_for_training", false]], "assemble_for_training() (in module hippynn.experiment.assembly)": [[18, "hippynn.experiment.assembly.assemble_for_training", false]], "assemble_module() (plotmaker method)": [[95, "hippynn.plotting.plotmaker.PlotMaker.assemble_module", false]], "assertion() (parentexpander method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander.assertion", false]], "assertlen() (parentexpander method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander.assertlen", false]], "assign_index_aliases() (in module hippynn.graphs.indextypes.registry)": [[36, "hippynn.graphs.indextypes.registry.assign_index_aliases", false]], "atleast2d (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.AtLeast2D", false]], "atleast2d (class in hippynn.layers.algebra)": [[75, "hippynn.layers.algebra.AtLeast2D", false]], "atomdeindexer (class in hippynn.graphs.nodes.indexers)": [[46, "hippynn.graphs.nodes.indexers.AtomDeIndexer", false]], "atomdeindexer (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.AtomDeIndexer", false]], "atomindexer (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.AtomIndexer", false]], "atommask (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.AtomMask", false]], "atommasknode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.AtomMaskNode", false]], "atomreindexer (class in hippynn.graphs.nodes.indexers)": [[46, "hippynn.graphs.nodes.indexers.AtomReIndexer", false]], "atomreindexer (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.AtomReIndexer", false]], "atoms (idxtype attribute)": [[26, "hippynn.graphs.IdxType.Atoms", false], [34, "hippynn.graphs.indextypes.IdxType.Atoms", false], [37, "hippynn.graphs.indextypes.type_def.IdxType.Atoms", false]], "atomtomolsummer (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.AtomToMolSummer", false]], "attempt_reload() (norestart method)": [[16, "hippynn.databases.restarter.NoRestart.attempt_reload", false]], "attempt_reload() (restartdb method)": [[16, "hippynn.databases.restarter.RestartDB.attempt_reload", false]], "attempt_reload() (restarter method)": [[16, "hippynn.databases.restarter.Restarter.attempt_reload", false]], "auto_module() (autokw method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.AutoKw.auto_module", false]], "auto_module() (autonokw method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.AutoNoKw.auto_module", false]], "auto_module() (localenergynode method)": [[45, "hippynn.graphs.nodes.excited.LocalEnergyNode.auto_module", false]], "auto_module() (onehotencoder method)": [[46, "hippynn.graphs.nodes.indexers.OneHotEncoder.auto_module", false]], "auto_module() (openpairindexer method)": [[51, "hippynn.graphs.nodes.pairs.OpenPairIndexer.auto_module", false]], "auto_module() (valuenode method)": [[40, "hippynn.graphs.nodes.base.algebra.ValueNode.auto_module", false]], "autokw (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.AutoKw", false]], "autonokw (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.AutoNoKw", false]], "batch_convert_torch_to_numba() (in module hippynn.custom_kernels.fast_convert)": [[6, "hippynn.custom_kernels.fast_convert.batch_convert_torch_to_numba", false]], "batch_size (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.batch_size", false], [23, "hippynn.experiment.routines.SetupParams.batch_size", false]], "bin_info() (rdfbins method)": [[80, "hippynn.layers.pairs.analysis.RDFBins.bin_info", false]], "binnode (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.BinNode", false]], "bondtomolsummmer (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.BondToMolSummmer", false]], "build_loss_modules() (in module hippynn.experiment.assembly)": [[18, "hippynn.experiment.assembly.build_loss_modules", false]], "calculate() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.calculate", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.calculate", false]], "calculate_max_system_force() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.calculate_max_system_force", false]], "calculate_min_dists() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.calculate_min_dists", false]], "calculation_required() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.calculation_required", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.calculation_required", false]], "calculator_from_model() (in module hippynn.interfaces.ase_interface)": [[58, "hippynn.interfaces.ase_interface.calculator_from_model", false]], "calculator_from_model() (in module hippynn.interfaces.ase_interface.calculator)": [[61, "hippynn.interfaces.ase_interface.calculator.calculator_from_model", false]], "cellnode (class in hippynn.graphs.nodes.inputs)": [[47, "hippynn.graphs.nodes.inputs.CellNode", false]], "cellscaleinducer (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.CellScaleInducer", false]], "chargemomentnode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.ChargeMomentNode", false]], "chargepairsetup (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.ChargePairSetup", false]], "charges (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Charges", false]], "check() (in module hippynn.interfaces.pyseqm_interface.check)": [[67, "hippynn.interfaces.pyseqm_interface.check.check", false]], "check_all_grad() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_all_grad", false]], "check_all_grad_once() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_all_grad_once", false]], "check_allclose() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_allclose", false]], "check_allclose_once() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_allclose_once", false]], "check_correctness() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_correctness", false]], "check_dist() (in module 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"hippynn.custom_kernels.test_env_numba.Envops_tester.check_speed", false]], "clear_index_cache() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.clear_index_cache", false]], "clear_index_cache() (in module hippynn.graphs.indextypes.registry)": [[36, "hippynn.graphs.indextypes.registry.clear_index_cache", false]], "closure_step_fn() (in module hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.closure_step_fn", false]], "closurestep (class in hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.ClosureStep", false]], "coerces_values_to_nodes() (in module hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.coerces_values_to_nodes", false]], "collate_inputs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.collate_inputs", false]], "collate_targets() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.collate_targets", false]], "combineenergy (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.CombineEnergy", false]], "combineenergynode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.CombineEnergyNode", false]], "combinescreenings (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.CombineScreenings", false]], "compatibility_hook() (interactlayervec static method)": [[77, "hippynn.layers.hiplayers.InteractLayerVec.compatibility_hook", false]], "compatibleidxtypetransformer (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.CompatibleIdxTypeTransformer", false]], "composedplotter (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.ComposedPlotter", false]], "compute_descriptors() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.compute_descriptors", false]], "compute_evaluation_order() (in module hippynn.graphs)": [[26, "hippynn.graphs.compute_evaluation_order", false]], "compute_evaluation_order() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.compute_evaluation_order", false]], "compute_forces() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.compute_forces", false]], "compute_gradients() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.compute_gradients", false]], "compute_hipnn_e0() (in module hippynn.networks.hipnn)": [[93, "hippynn.networks.hipnn.compute_hipnn_e0", false]], "compute_index_mask() (in module hippynn.databases.database)": [[13, "hippynn.databases.database.compute_index_mask", false]], "compute_one() (aseneighbors method)": [[62, "hippynn.interfaces.ase_interface.pairfinder.ASENeighbors.compute_one", false]], "compute_one() (kdtreeneighbors method)": [[81, "hippynn.layers.pairs.dispatch.KDTreeNeighbors.compute_one", false]], "compute_one() (npneighbors method)": [[81, "hippynn.layers.pairs.dispatch.NPNeighbors.compute_one", false]], "compute_one() (torchneighbors method)": [[81, "hippynn.layers.pairs.dispatch.TorchNeighbors.compute_one", false]], "construct_outputs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.construct_outputs", false]], "controller (class in hippynn.experiment.controllers)": [[19, "hippynn.experiment.controllers.Controller", false]], "controller (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.controller", false], [23, "hippynn.experiment.routines.SetupParams.controller", false]], "copy_subgraph() (in module hippynn.graphs)": [[26, "hippynn.graphs.copy_subgraph", false]], "copy_subgraph() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.copy_subgraph", false]], "coscutoff (class in hippynn.layers.hiplayers)": [[77, "hippynn.layers.hiplayers.CosCutoff", false]], "coulombenergy (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.CoulombEnergy", false]], "coulombenergynode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.CoulombEnergyNode", false]], "cpu_kernel() (numbacompatibletensorfunction method)": [[7, "hippynn.custom_kernels.tensor_wrapper.NumbaCompatibleTensorFunction.cpu_kernel", false]], "cpu_kernel() (wrappedenvsum static method)": [[4, "hippynn.custom_kernels.env_numba.WrappedEnvsum.cpu_kernel", false]], "cpu_kernel() (wrappedfeatsum static method)": [[4, "hippynn.custom_kernels.env_numba.WrappedFeatsum.cpu_kernel", false]], "cpu_kernel() (wrappedsensesum static method)": [[4, "hippynn.custom_kernels.env_numba.WrappedSensesum.cpu_kernel", false]], "create_schnetpack_inputs() (in module hippynn.interfaces.schnetpack_interface)": [[73, "hippynn.interfaces.schnetpack_interface.create_schnetpack_inputs", false]], "create_state() (in module hippynn.experiment.serialization)": [[24, "hippynn.experiment.serialization.create_state", false]], "create_structure_file() (in module hippynn.experiment.serialization)": [[24, "hippynn.experiment.serialization.create_structure_file", false]], "cupyenvsum (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupyEnvsum", false]], "cupyfeatsum (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupyFeatsum", false]], "cupygpukernel (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupyGPUKernel", false]], "cupysensesum (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupySensesum", false]], "current_epoch (metrictracker property)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.current_epoch", false]], "database (class in hippynn.databases)": [[11, "hippynn.databases.Database", false]], "database (class in hippynn.databases.database)": [[13, "hippynn.databases.database.Database", false]], "db_form() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.db_form", false]], "db_form() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.db_form", false]], "db_state_of() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.db_state_of", false]], "defaultnetworkexpansion (class in hippynn.graphs.nodes.networks)": [[50, "hippynn.graphs.nodes.networks.DefaultNetworkExpansion", false]], "densitymatrixnode (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.DensityMatrixNode", false]], "determine_key_structure() (pyanimethods method)": [[14, "hippynn.databases.h5_pyanitools.PyAniMethods.determine_key_structure", false]], "determine_out_in_targ() (in module hippynn.experiment.assembly)": [[18, "hippynn.experiment.assembly.determine_out_in_targ", false]], "device (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.device", false], [23, "hippynn.experiment.routines.SetupParams.device", false]], "device_fallback() (in module hippynn.tools)": [[99, "hippynn.tools.device_fallback", false]], "dipole (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.Dipole", false]], "dipolenode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.DipoleNode", false]], "directorydatabase (class in hippynn.databases)": [[11, "hippynn.databases.DirectoryDatabase", false]], "directorydatabase (class in hippynn.databases.ondisk)": [[15, "hippynn.databases.ondisk.DirectoryDatabase", false]], "dispatch_indexing() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.dispatch_indexing", false]], "divnode (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.DivNode", false]], "dynamicperiodicpairs (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.DynamicPeriodicPairs", false]], "elapsed (timedsnippet property)": [[9, "hippynn.custom_kernels.test_env_numba.TimedSnippet.elapsed", false]], "elapsed (timerholder property)": [[9, "hippynn.custom_kernels.test_env_numba.TimerHolder.elapsed", false]], "elementwise_compare_reduce() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.elementwise_compare_reduce", false]], "elementwise_compare_reduce() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.elementwise_compare_reduce", false]], "empty_tensor() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.empty_tensor", false]], "encoder (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Encoder", false]], "energies (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Energies", false]], "energy_one (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.Energy_One", false]], "ensembletarget (class in 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"hippynn.databases.ondisk.DirectoryDatabase.get_file_dict", false]], "get_forces() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_forces", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_forces", false]], "get_free_energy() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_free_energy", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_free_energy", false]], "get_graphs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.get_graphs", false]], "get_magmom() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_magmom", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_magmom", false]], "get_magmoms() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_magmoms", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_magmoms", false]], "get_main_outputs() (parentexpander method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander.get_main_outputs", false]], "get_module() (graphmodule method)": [[26, "hippynn.graphs.GraphModule.get_module", false], [29, "hippynn.graphs.graph.GraphModule.get_module", false]], "get_potential_energies() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_potential_energies", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_potential_energies", false]], "get_potential_energy() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_potential_energy", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_potential_energy", false]], "get_property() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_property", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_property", false]], "get_reduced_index_state() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.get_reduced_index_state", false]], "get_reduced_index_state() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.get_reduced_index_state", false]], "get_simulated_data() (in module hippynn.custom_kernels.test_env_numba)": [[9, "hippynn.custom_kernels.test_env_numba.get_simulated_data", false]], "get_step_function() (in module hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.get_step_function", false]], "get_stress() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_stress", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_stress", false]], "get_stresses() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_stresses", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_stresses", false]], "get_subgraph() (in module hippynn.graphs)": [[26, "hippynn.graphs.get_subgraph", false]], "get_subgraph() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.get_subgraph", false]], "gradient (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.Gradient", false]], "gradientnode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.GradientNode", false]], "graphinconsistency": [[28, "hippynn.graphs.gops.GraphInconsistency", false]], "graphmodule (class in hippynn.graphs)": [[26, "hippynn.graphs.GraphModule", false]], "graphmodule (class in hippynn.graphs.graph)": [[29, "hippynn.graphs.graph.GraphModule", false]], "hamiltonian_one (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.Hamiltonian_One", false]], "hatomregressor (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.HAtomRegressor", false]], "hbondnode (class in hippynn.graphs.nodes.targets)": [[54, "hippynn.graphs.nodes.targets.HBondNode", false]], "hbondsymmetric (class in hippynn.layers.targets)": [[88, "hippynn.layers.targets.HBondSymmetric", false]], "hcharge (class in hippynn.layers.targets)": [[88, "hippynn.layers.targets.HCharge", false]], "hchargenode (class in hippynn.graphs.nodes.targets)": [[54, "hippynn.graphs.nodes.targets.HChargeNode", false]], "henergy (class in hippynn.layers.targets)": [[88, "hippynn.layers.targets.HEnergy", false]], "henergynode (class in hippynn.graphs.nodes.targets)": [[54, "hippynn.graphs.nodes.targets.HEnergyNode", false]], "hierarchical_energy_initialization() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.hierarchical_energy_initialization", false]], "hierarchicalityplot (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.HierarchicalityPlot", false]], "hipnn (class in hippynn.graphs.nodes.networks)": [[50, "hippynn.graphs.nodes.networks.Hipnn", false]], "hipnn (class in hippynn.networks.hipnn)": [[93, "hippynn.networks.hipnn.Hipnn", false]], "hipnnquad (class in hippynn.graphs.nodes.networks)": [[50, "hippynn.graphs.nodes.networks.HipnnQuad", false]], "hipnnquad (class in hippynn.networks.hipnn)": [[93, "hippynn.networks.hipnn.HipnnQuad", false]], "hipnnvec (class in hippynn.graphs.nodes.networks)": [[50, "hippynn.graphs.nodes.networks.HipnnVec", false]], "hipnnvec (class in hippynn.networks.hipnn)": [[93, "hippynn.networks.hipnn.HipnnVec", false]], "hippynn": [[0, "module-hippynn", false]], "hippynn.custom_kernels": [[1, "module-hippynn.custom_kernels", false]], "hippynn.custom_kernels.autograd_wrapper": [[2, "module-hippynn.custom_kernels.autograd_wrapper", false]], "hippynn.custom_kernels.env_cupy": [[3, "module-hippynn.custom_kernels.env_cupy", false]], "hippynn.custom_kernels.env_numba": [[4, "module-hippynn.custom_kernels.env_numba", false]], "hippynn.custom_kernels.env_pytorch": [[5, "module-hippynn.custom_kernels.env_pytorch", false]], "hippynn.custom_kernels.fast_convert": [[6, "module-hippynn.custom_kernels.fast_convert", false]], "hippynn.custom_kernels.tensor_wrapper": [[7, "module-hippynn.custom_kernels.tensor_wrapper", false]], "hippynn.custom_kernels.test_env_cupy": [[8, "module-hippynn.custom_kernels.test_env_cupy", false]], "hippynn.custom_kernels.test_env_numba": [[9, "module-hippynn.custom_kernels.test_env_numba", false]], "hippynn.custom_kernels.utils": [[10, "module-hippynn.custom_kernels.utils", false]], "hippynn.databases": [[11, "module-hippynn.databases", false]], "hippynn.databases.database": [[13, "module-hippynn.databases.database", false]], "hippynn.databases.h5_pyanitools": [[14, "module-hippynn.databases.h5_pyanitools", false]], "hippynn.databases.ondisk": [[15, "module-hippynn.databases.ondisk", false]], "hippynn.databases.restarter": [[16, "module-hippynn.databases.restarter", false]], "hippynn.databases.snapjson": [[12, "module-hippynn.databases.SNAPJson", false]], "hippynn.experiment": [[17, "module-hippynn.experiment", false]], "hippynn.experiment.assembly": [[18, "module-hippynn.experiment.assembly", false]], "hippynn.experiment.controllers": [[19, "module-hippynn.experiment.controllers", false]], "hippynn.experiment.device": [[20, "module-hippynn.experiment.device", false]], "hippynn.experiment.evaluator": [[21, "module-hippynn.experiment.evaluator", false]], "hippynn.experiment.metric_tracker": [[22, "module-hippynn.experiment.metric_tracker", false]], "hippynn.experiment.routines": [[23, "module-hippynn.experiment.routines", false]], "hippynn.experiment.serialization": [[24, "module-hippynn.experiment.serialization", false]], "hippynn.experiment.step_functions": [[25, "module-hippynn.experiment.step_functions", false]], "hippynn.graphs": [[26, "module-hippynn.graphs", false]], "hippynn.graphs.ensemble": [[27, "module-hippynn.graphs.ensemble", false]], "hippynn.graphs.gops": [[28, "module-hippynn.graphs.gops", false]], "hippynn.graphs.graph": [[29, "module-hippynn.graphs.graph", false]], "hippynn.graphs.indextransformers": [[30, "module-hippynn.graphs.indextransformers", false]], "hippynn.graphs.indextransformers.atoms": [[31, "module-hippynn.graphs.indextransformers.atoms", false]], "hippynn.graphs.indextransformers.pairs": [[32, "module-hippynn.graphs.indextransformers.pairs", false]], "hippynn.graphs.indextransformers.tensors": [[33, "module-hippynn.graphs.indextransformers.tensors", false]], "hippynn.graphs.indextypes": [[34, "module-hippynn.graphs.indextypes", false]], "hippynn.graphs.indextypes.reduce_funcs": [[35, "module-hippynn.graphs.indextypes.reduce_funcs", false]], "hippynn.graphs.indextypes.registry": [[36, "module-hippynn.graphs.indextypes.registry", false]], "hippynn.graphs.indextypes.type_def": [[37, "module-hippynn.graphs.indextypes.type_def", false]], "hippynn.graphs.nodes": [[38, "module-hippynn.graphs.nodes", false]], "hippynn.graphs.nodes.base": [[39, "module-hippynn.graphs.nodes.base", false]], "hippynn.graphs.nodes.base.algebra": [[40, "module-hippynn.graphs.nodes.base.algebra", false]], "hippynn.graphs.nodes.base.base": [[41, "module-hippynn.graphs.nodes.base.base", false]], "hippynn.graphs.nodes.base.definition_helpers": [[42, "module-hippynn.graphs.nodes.base.definition_helpers", false]], "hippynn.graphs.nodes.base.multi": [[43, "module-hippynn.graphs.nodes.base.multi", false]], "hippynn.graphs.nodes.base.node_functions": [[44, "module-hippynn.graphs.nodes.base.node_functions", false]], "hippynn.graphs.nodes.excited": [[45, "module-hippynn.graphs.nodes.excited", false]], "hippynn.graphs.nodes.indexers": [[46, "module-hippynn.graphs.nodes.indexers", false]], "hippynn.graphs.nodes.inputs": [[47, "module-hippynn.graphs.nodes.inputs", false]], "hippynn.graphs.nodes.loss": [[48, "module-hippynn.graphs.nodes.loss", false]], "hippynn.graphs.nodes.misc": [[49, "module-hippynn.graphs.nodes.misc", false]], "hippynn.graphs.nodes.networks": [[50, "module-hippynn.graphs.nodes.networks", false]], "hippynn.graphs.nodes.pairs": [[51, "module-hippynn.graphs.nodes.pairs", false]], "hippynn.graphs.nodes.physics": [[52, "module-hippynn.graphs.nodes.physics", false]], "hippynn.graphs.nodes.tags": [[53, "module-hippynn.graphs.nodes.tags", false]], "hippynn.graphs.nodes.targets": [[54, "module-hippynn.graphs.nodes.targets", false]], "hippynn.graphs.predictor": [[55, "module-hippynn.graphs.predictor", false]], "hippynn.graphs.viz": [[56, "module-hippynn.graphs.viz", false]], "hippynn.interfaces": [[57, "module-hippynn.interfaces", false]], "hippynn.interfaces.ase_interface": [[58, "module-hippynn.interfaces.ase_interface", false]], "hippynn.interfaces.ase_interface.ase_database": [[59, "module-hippynn.interfaces.ase_interface.ase_database", false]], "hippynn.interfaces.ase_interface.ase_unittests": [[60, "module-hippynn.interfaces.ase_interface.ase_unittests", false]], "hippynn.interfaces.ase_interface.calculator": [[61, "module-hippynn.interfaces.ase_interface.calculator", false]], "hippynn.interfaces.ase_interface.pairfinder": [[62, "module-hippynn.interfaces.ase_interface.pairfinder", false]], "hippynn.interfaces.lammps_interface": [[63, "module-hippynn.interfaces.lammps_interface", false]], "hippynn.interfaces.lammps_interface.mliap_interface": [[64, "module-hippynn.interfaces.lammps_interface.mliap_interface", false]], "hippynn.interfaces.pyseqm_interface": [[65, "module-hippynn.interfaces.pyseqm_interface", false]], "hippynn.interfaces.pyseqm_interface.callback": [[66, "module-hippynn.interfaces.pyseqm_interface.callback", false]], "hippynn.interfaces.pyseqm_interface.check": [[67, "module-hippynn.interfaces.pyseqm_interface.check", false]], "hippynn.interfaces.pyseqm_interface.gen_par": [[68, "module-hippynn.interfaces.pyseqm_interface.gen_par", false]], "hippynn.interfaces.pyseqm_interface.mlseqm": [[69, "module-hippynn.interfaces.pyseqm_interface.mlseqm", false]], "hippynn.interfaces.pyseqm_interface.seqm_modules": [[70, "module-hippynn.interfaces.pyseqm_interface.seqm_modules", false]], "hippynn.interfaces.pyseqm_interface.seqm_nodes": [[71, "module-hippynn.interfaces.pyseqm_interface.seqm_nodes", false]], "hippynn.interfaces.pyseqm_interface.seqm_one": [[72, "module-hippynn.interfaces.pyseqm_interface.seqm_one", false]], "hippynn.interfaces.schnetpack_interface": [[73, "module-hippynn.interfaces.schnetpack_interface", false]], "hippynn.layers": [[74, "module-hippynn.layers", false]], "hippynn.layers.algebra": [[75, "module-hippynn.layers.algebra", false]], "hippynn.layers.excited": [[76, "module-hippynn.layers.excited", false]], "hippynn.layers.hiplayers": [[77, "module-hippynn.layers.hiplayers", false]], "hippynn.layers.indexers": [[78, "module-hippynn.layers.indexers", false]], "hippynn.layers.pairs": [[79, "module-hippynn.layers.pairs", false]], "hippynn.layers.pairs.analysis": [[80, "module-hippynn.layers.pairs.analysis", false]], "hippynn.layers.pairs.dispatch": [[81, "module-hippynn.layers.pairs.dispatch", false]], "hippynn.layers.pairs.filters": [[82, "module-hippynn.layers.pairs.filters", false]], "hippynn.layers.pairs.indexing": [[83, "module-hippynn.layers.pairs.indexing", false]], "hippynn.layers.pairs.open": [[84, "module-hippynn.layers.pairs.open", false]], "hippynn.layers.pairs.periodic": [[85, "module-hippynn.layers.pairs.periodic", false]], "hippynn.layers.physics": [[86, "module-hippynn.layers.physics", false]], "hippynn.layers.regularization": [[87, "module-hippynn.layers.regularization", false]], "hippynn.layers.targets": [[88, "module-hippynn.layers.targets", false]], "hippynn.layers.transform": [[89, "module-hippynn.layers.transform", false]], "hippynn.networks": [[92, "module-hippynn.networks", false]], "hippynn.networks.hipnn": [[93, "module-hippynn.networks.hipnn", false]], "hippynn.plotting": [[94, "module-hippynn.plotting", false]], "hippynn.plotting.plotmaker": [[95, "module-hippynn.plotting.plotmaker", false]], "hippynn.plotting.plotters": [[96, "module-hippynn.plotting.plotters", false]], "hippynn.plotting.timeplots": [[97, "module-hippynn.plotting.timeplots", false]], "hippynn.pretraining": [[98, "module-hippynn.pretraining", false]], "hippynn.tools": [[99, "module-hippynn.tools", false]], "hippynncalculator (class in hippynn.interfaces.ase_interface)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator", false]], "hippynncalculator (class in hippynn.interfaces.ase_interface.calculator)": [[61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator", false]], "hist1d (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.Hist1D", false]], "hist1dcomp (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.Hist1DComp", false]], "hist2d (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.Hist2D", false]], "identify_inputs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.identify_inputs", false]], "identify_targets() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.identify_targets", false]], "idx (class in hippynn.layers.algebra)": [[75, "hippynn.layers.algebra.Idx", false]], "idx_atom_molatom() (in module hippynn.graphs.indextransformers.atoms)": [[31, "hippynn.graphs.indextransformers.atoms.idx_atom_molatom", false]], "idx_molatom_atom() (in module hippynn.graphs.indextransformers.atoms)": [[31, "hippynn.graphs.indextransformers.atoms.idx_molatom_atom", false]], "idx_molatomatom_pair() (in module hippynn.graphs.indextransformers.pairs)": [[32, "hippynn.graphs.indextransformers.pairs.idx_molatomatom_pair", false]], "idx_pair_molatomatom() (in module hippynn.graphs.indextransformers.pairs)": [[32, "hippynn.graphs.indextransformers.pairs.idx_pair_molatomatom", false]], "idx_quadtrimol() (in module hippynn.graphs.indextransformers.tensors)": [[33, "hippynn.graphs.indextransformers.tensors.idx_QuadTriMol", false]], "idxtype (class in hippynn.graphs)": [[26, "hippynn.graphs.IdxType", false]], "idxtype (class in hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.IdxType", false]], "idxtype (class in hippynn.graphs.indextypes.type_def)": [[37, "hippynn.graphs.indextypes.type_def.IdxType", false]], "index_type_coercion() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.index_type_coercion", false]], "index_type_coercion() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.index_type_coercion", false]], "indexformtransformer (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.IndexFormTransformer", false]], "indexnode (class in hippynn.graphs.nodes.base.multi)": [[43, "hippynn.graphs.nodes.base.multi.IndexNode", false]], "indices (class in hippynn.graphs.nodes.inputs)": [[47, "hippynn.graphs.nodes.inputs.Indices", false]], "initialize_buffers() (pairmemory method)": [[84, "hippynn.layers.pairs.open.PairMemory.initialize_buffers", false]], "input_type_str (cellnode attribute)": [[47, "hippynn.graphs.nodes.inputs.CellNode.input_type_str", false]], "input_type_str (densitymatrixnode attribute)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.DensityMatrixNode.input_type_str", false]], "input_type_str (forcenode attribute)": [[47, "hippynn.graphs.nodes.inputs.ForceNode.input_type_str", false]], "input_type_str (indices attribute)": [[47, "hippynn.graphs.nodes.inputs.Indices.input_type_str", false]], "input_type_str (inputcharges attribute)": [[47, "hippynn.graphs.nodes.inputs.InputCharges.input_type_str", false]], "input_type_str (inputnode attribute)": [[41, "hippynn.graphs.nodes.base.base.InputNode.input_type_str", false]], "input_type_str (notconvergednode attribute)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.NotConvergedNode.input_type_str", false]], "input_type_str (pairindices attribute)": [[47, "hippynn.graphs.nodes.inputs.PairIndices.input_type_str", false]], "input_type_str (positionsnode attribute)": [[47, "hippynn.graphs.nodes.inputs.PositionsNode.input_type_str", false]], "input_type_str (speciesnode attribute)": [[47, "hippynn.graphs.nodes.inputs.SpeciesNode.input_type_str", false]], "input_type_str (splitindices attribute)": [[47, "hippynn.graphs.nodes.inputs.SplitIndices.input_type_str", false]], "inputcharges (class in hippynn.graphs.nodes.inputs)": [[47, "hippynn.graphs.nodes.inputs.InputCharges", false]], "inputnode (class in hippynn.graphs.nodes.base.base)": [[41, "hippynn.graphs.nodes.base.base.InputNode", false]], "inputs (predictor property)": [[26, "hippynn.graphs.Predictor.inputs", false], [55, "hippynn.graphs.predictor.Predictor.inputs", false]], "interaction_layers (hipnn property)": [[93, 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false]], "isiterable() (in module hippynn.tools)": [[99, "hippynn.tools.isiterable", false]], "kdtreeneighbors (class in hippynn.layers.pairs.dispatch)": [[81, "hippynn.layers.pairs.dispatch.KDTreeNeighbors", false]], "kdtreepairs (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.KDTreePairs", false]], "kdtreepairsmemory (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.KDTreePairsMemory", false]], "kdtreepairsmemory (class in hippynn.layers.pairs.dispatch)": [[81, "hippynn.layers.pairs.dispatch.KDTreePairsMemory", false]], "l1reg() (in module hippynn.graphs.nodes.loss)": [[48, "hippynn.graphs.nodes.loss.l1reg", false]], "l2reg() (in module hippynn.graphs.nodes.loss)": [[48, "hippynn.graphs.nodes.loss.l2reg", false]], "lambdamodule (class in hippynn.layers.algebra)": [[75, "hippynn.layers.algebra.LambdaModule", false]], "launch_bounds() (numbacompatibletensorfunction method)": [[7, 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false]], "pairuncacher (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.PairUncacher", false]], "pairuncacher (class in hippynn.layers.pairs.indexing)": [[83, "hippynn.layers.pairs.indexing.PairUncacher", false]], "param_print() (in module hippynn.tools)": [[99, "hippynn.tools.param_print", false]], "parentexpander (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander", false]], "pass_to_pytorch() (in module hippynn.interfaces.ase_interface.calculator)": [[61, "hippynn.interfaces.ase_interface.calculator.pass_to_pytorch", false]], "patiencecontroller (class in hippynn.experiment.controllers)": [[19, "hippynn.experiment.controllers.PatienceController", false]], "pbchandle (class in hippynn.interfaces.ase_interface.calculator)": [[61, "hippynn.interfaces.ase_interface.calculator.PBCHandle", false]], "peratom (class in hippynn.graphs.nodes.physics)": [[52, 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"hippynn.plotting.timeplots.plot_over_time", false]], "plot_over_time() (metrictracker method)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.plot_over_time", false]], "plot_phase() (plotmaker method)": [[95, "hippynn.plotting.plotmaker.PlotMaker.plot_phase", false]], "plotmaker (class in hippynn.plotting.plotmaker)": [[95, "hippynn.plotting.plotmaker.PlotMaker", false]], "plotter (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.Plotter", false]], "plt_fn() (composedplotter method)": [[96, "hippynn.plotting.plotters.ComposedPlotter.plt_fn", false]], "plt_fn() (hierarchicalityplot method)": [[96, "hippynn.plotting.plotters.HierarchicalityPlot.plt_fn", false]], "plt_fn() (hist1d method)": [[96, "hippynn.plotting.plotters.Hist1D.plt_fn", false]], "plt_fn() (hist1dcomp method)": [[96, "hippynn.plotting.plotters.Hist1DComp.plt_fn", false]], "plt_fn() (hist2d method)": [[96, "hippynn.plotting.plotters.Hist2D.plt_fn", false]], "plt_fn() (interactionplot 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hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.QuadPack", false]], "quadpack (idxtype attribute)": [[26, "hippynn.graphs.IdxType.QuadPack", false], [34, "hippynn.graphs.indextypes.IdxType.QuadPack", false], [37, "hippynn.graphs.indextypes.type_def.IdxType.QuadPack", false]], "quadrupole (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.Quadrupole", false]], "quadrupolenode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.QuadrupoleNode", false]], "quadunpack (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.QuadUnpack", false]], "quadunpacknode (class in hippynn.graphs.nodes.indexers)": [[46, "hippynn.graphs.nodes.indexers.QuadUnpackNode", false]], "raisebatchsizeonplateau (class in hippynn.experiment.controllers)": [[19, "hippynn.experiment.controllers.RaiseBatchSizeOnPlateau", false]], "rdfbins (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.RDFBins", false]], "rdfbins (class in 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false]], "seqm_energy (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_Energy", false]], "seqm_energynode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_EnergyNode", false]], "seqm_maskonmol (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMol", false]], "seqm_maskonmolatom (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolAtom", false]], "seqm_maskonmolatomnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MaskOnMolAtomNode", false]], "seqm_maskonmolnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MaskOnMolNode", false]], 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"hippynn.experiment.routines.SetupParams.batch_size", false]], "bin_info() (rdfbins method)": [[80, "hippynn.layers.pairs.analysis.RDFBins.bin_info", false]], "binnode (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.BinNode", false]], "bondtomolsummmer (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.BondToMolSummmer", false]], "build_loss_modules() (in module hippynn.experiment.assembly)": [[18, "hippynn.experiment.assembly.build_loss_modules", false]], "calculate() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.calculate", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.calculate", false]], "calculate_max_system_force() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.calculate_max_system_force", false]], "calculate_min_dists() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.calculate_min_dists", false]], "calculation_required() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.calculation_required", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.calculation_required", false]], "calculator_from_model() (in module hippynn.interfaces.ase_interface)": [[58, "hippynn.interfaces.ase_interface.calculator_from_model", false]], "calculator_from_model() (in module hippynn.interfaces.ase_interface.calculator)": [[61, "hippynn.interfaces.ase_interface.calculator.calculator_from_model", false]], "cellnode (class in hippynn.graphs.nodes.inputs)": [[47, "hippynn.graphs.nodes.inputs.CellNode", false]], "cellscaleinducer (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.CellScaleInducer", false]], "chargemomentnode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.ChargeMomentNode", false]], "chargepairsetup (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.ChargePairSetup", false]], "charges (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Charges", false]], "check() (in module hippynn.interfaces.pyseqm_interface.check)": [[67, "hippynn.interfaces.pyseqm_interface.check.check", false]], "check_all_grad() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_all_grad", false]], "check_all_grad_once() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_all_grad_once", false]], "check_allclose() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_allclose", false]], "check_allclose_once() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_allclose_once", false]], "check_correctness() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_correctness", false]], "check_dist() (in module hippynn.interfaces.pyseqm_interface.check)": [[67, "hippynn.interfaces.pyseqm_interface.check.check_dist", false]], "check_empty() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_empty", false]], "check_evaluation_order() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.check_evaluation_order", false]], "check_grad_and_gradgrad() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_grad_and_gradgrad", false]], "check_gradient() (in module hippynn.interfaces.pyseqm_interface.check)": [[67, "hippynn.interfaces.pyseqm_interface.check.check_gradient", false]], "check_link_consistency() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.check_link_consistency", false]], "check_mapping_devices() (in module hippynn.experiment.serialization)": [[24, "hippynn.experiment.serialization.check_mapping_devices", false]], "check_speed() (envops_tester method)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester.check_speed", false]], "clear_index_cache() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.clear_index_cache", false]], "clear_index_cache() (in module hippynn.graphs.indextypes.registry)": [[36, "hippynn.graphs.indextypes.registry.clear_index_cache", false]], "closure_step_fn() (in module hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.closure_step_fn", false]], "closurestep (class in hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.ClosureStep", false]], "coerces_values_to_nodes() (in module hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.coerces_values_to_nodes", false]], "collate_inputs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.collate_inputs", false]], "collate_targets() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.collate_targets", false]], "combineenergy (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.CombineEnergy", false]], "combineenergynode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.CombineEnergyNode", false]], "combinescreenings (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.CombineScreenings", false]], "compatibility_hook() (interactlayervec static method)": [[77, "hippynn.layers.hiplayers.InteractLayerVec.compatibility_hook", false]], "compatibleidxtypetransformer (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.CompatibleIdxTypeTransformer", false]], "composedplotter (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.ComposedPlotter", false]], "compute_descriptors() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.compute_descriptors", false]], "compute_evaluation_order() (in module hippynn.graphs)": [[26, "hippynn.graphs.compute_evaluation_order", false]], "compute_evaluation_order() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.compute_evaluation_order", false]], "compute_forces() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.compute_forces", false]], "compute_gradients() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.compute_gradients", false]], "compute_hipnn_e0() (in module hippynn.networks.hipnn)": [[93, "hippynn.networks.hipnn.compute_hipnn_e0", false]], "compute_index_mask() (in module hippynn.databases.database)": [[13, "hippynn.databases.database.compute_index_mask", false]], "compute_one() (aseneighbors method)": [[62, "hippynn.interfaces.ase_interface.pairfinder.ASENeighbors.compute_one", false]], "compute_one() (kdtreeneighbors method)": [[81, "hippynn.layers.pairs.dispatch.KDTreeNeighbors.compute_one", false]], "compute_one() (npneighbors method)": [[81, "hippynn.layers.pairs.dispatch.NPNeighbors.compute_one", false]], "compute_one() (torchneighbors method)": [[81, "hippynn.layers.pairs.dispatch.TorchNeighbors.compute_one", false]], "construct_outputs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.construct_outputs", false]], "controller (class in hippynn.experiment.controllers)": [[19, "hippynn.experiment.controllers.Controller", false]], "controller (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.controller", false], [23, "hippynn.experiment.routines.SetupParams.controller", false]], "copy_subgraph() (in module hippynn.graphs)": [[26, "hippynn.graphs.copy_subgraph", false]], "copy_subgraph() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.copy_subgraph", false]], "coscutoff (class in hippynn.layers.hiplayers)": [[77, "hippynn.layers.hiplayers.CosCutoff", false]], "coulombenergy (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.CoulombEnergy", false]], "coulombenergynode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.CoulombEnergyNode", false]], "cpu_kernel() (numbacompatibletensorfunction method)": [[7, "hippynn.custom_kernels.tensor_wrapper.NumbaCompatibleTensorFunction.cpu_kernel", false]], "cpu_kernel() (wrappedenvsum static method)": [[4, "hippynn.custom_kernels.env_numba.WrappedEnvsum.cpu_kernel", false]], "cpu_kernel() (wrappedfeatsum static method)": [[4, "hippynn.custom_kernels.env_numba.WrappedFeatsum.cpu_kernel", false]], "cpu_kernel() (wrappedsensesum static method)": [[4, "hippynn.custom_kernels.env_numba.WrappedSensesum.cpu_kernel", false]], "create_schnetpack_inputs() (in module hippynn.interfaces.schnetpack_interface)": [[73, "hippynn.interfaces.schnetpack_interface.create_schnetpack_inputs", false]], "create_state() (in module hippynn.experiment.serialization)": [[24, "hippynn.experiment.serialization.create_state", false]], "create_structure_file() (in module hippynn.experiment.serialization)": [[24, "hippynn.experiment.serialization.create_structure_file", false]], "cupyenvsum (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupyEnvsum", false]], "cupyfeatsum (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupyFeatsum", false]], "cupygpukernel (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupyGPUKernel", false]], "cupysensesum (class in hippynn.custom_kernels.env_cupy)": [[3, "hippynn.custom_kernels.env_cupy.CupySensesum", false]], "current_epoch (metrictracker property)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.current_epoch", false]], "database (class in hippynn.databases)": [[11, "hippynn.databases.Database", false]], "database (class in hippynn.databases.database)": [[13, "hippynn.databases.database.Database", false]], "db_form() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.db_form", false]], "db_form() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.db_form", false]], "db_state_of() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.db_state_of", false]], "defaultnetworkexpansion (class in hippynn.graphs.nodes.networks)": [[50, "hippynn.graphs.nodes.networks.DefaultNetworkExpansion", false]], "densitymatrixnode (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.DensityMatrixNode", false]], "determine_key_structure() (pyanimethods method)": [[14, "hippynn.databases.h5_pyanitools.PyAniMethods.determine_key_structure", false]], "determine_out_in_targ() (in module hippynn.experiment.assembly)": [[18, "hippynn.experiment.assembly.determine_out_in_targ", false]], "device (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.device", false], [23, "hippynn.experiment.routines.SetupParams.device", false]], "device_fallback() (in module hippynn.tools)": [[99, "hippynn.tools.device_fallback", false]], "dipole (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.Dipole", false]], "dipolenode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.DipoleNode", false]], "directorydatabase (class in hippynn.databases)": [[11, "hippynn.databases.DirectoryDatabase", false]], "directorydatabase (class in hippynn.databases.ondisk)": [[15, "hippynn.databases.ondisk.DirectoryDatabase", false]], "dispatch_indexing() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.dispatch_indexing", false]], "divnode (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.DivNode", false]], "dynamicperiodicpairs (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.DynamicPeriodicPairs", false]], "elapsed (timedsnippet property)": [[9, "hippynn.custom_kernels.test_env_numba.TimedSnippet.elapsed", false]], "elapsed (timerholder property)": [[9, "hippynn.custom_kernels.test_env_numba.TimerHolder.elapsed", false]], "elementwise_compare_reduce() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.elementwise_compare_reduce", false]], "elementwise_compare_reduce() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.elementwise_compare_reduce", false]], "empty_tensor() (mliapinterface method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.MLIAPInterface.empty_tensor", false]], "encoder (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Encoder", false]], "energies (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Energies", false]], "energy_one (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.Energy_One", false]], "ensembletarget (class in hippynn.graphs.nodes.misc)": [[49, "hippynn.graphs.nodes.misc.EnsembleTarget", false]], "ensembletarget (class in hippynn.layers.algebra)": [[75, "hippynn.layers.algebra.EnsembleTarget", false]], "envops_tester (class in hippynn.custom_kernels.test_env_numba)": [[9, "hippynn.custom_kernels.test_env_numba.Envops_tester", false]], "envsum() (in module hippynn.custom_kernels.env_pytorch)": [[5, "hippynn.custom_kernels.env_pytorch.envsum", false]], "eval_batch_size (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.eval_batch_size", false], [23, "hippynn.experiment.routines.SetupParams.eval_batch_size", false]], "evaluate() (evaluator method)": [[21, "hippynn.experiment.evaluator.Evaluator.evaluate", false]], "evaluation_print() (metrictracker method)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.evaluation_print", false]], "evaluation_print_better() (metrictracker method)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.evaluation_print_better", false]], "evaluator (class in hippynn.experiment.evaluator)": [[21, "hippynn.experiment.evaluator.Evaluator", false]], "evaluator (trainingmodules attribute)": [[18, "hippynn.experiment.assembly.TrainingModules.evaluator", false]], "ewaldrealspacescreening (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.EwaldRealSpaceScreening", false]], "expand0() (atomdeindexer method)": [[46, "hippynn.graphs.nodes.indexers.AtomDeIndexer.expand0", false]], "expand0() (atomreindexer method)": [[46, "hippynn.graphs.nodes.indexers.AtomReIndexer.expand0", false]], "expand0() (hbondnode method)": [[54, "hippynn.graphs.nodes.targets.HBondNode.expand0", false]], "expand0() (mindistnode method)": [[51, "hippynn.graphs.nodes.pairs.MinDistNode.expand0", false]], "expand0() (openpairindexer method)": [[51, "hippynn.graphs.nodes.pairs.OpenPairIndexer.expand0", false]], "expand0() (paddedneighbornode method)": [[51, "hippynn.graphs.nodes.pairs.PaddedNeighborNode.expand0", false]], "expand0() (paddingindexer method)": [[46, "hippynn.graphs.nodes.indexers.PaddingIndexer.expand0", false]], "expand0() (paircacher method)": [[51, "hippynn.graphs.nodes.pairs.PairCacher.expand0", false]], "expand0() (pairdeindexer method)": [[51, "hippynn.graphs.nodes.pairs.PairDeIndexer.expand0", false]], "expand0() (pairfilter method)": [[51, "hippynn.graphs.nodes.pairs.PairFilter.expand0", false]], "expand0() (pairreindexer method)": [[51, "hippynn.graphs.nodes.pairs.PairReIndexer.expand0", false]], "expand0() (pairuncacher method)": [[51, "hippynn.graphs.nodes.pairs.PairUncacher.expand0", false]], "expand0() (periodicpairindexer method)": [[51, "hippynn.graphs.nodes.pairs.PeriodicPairIndexer.expand0", false]], "expand0() (rdfbins method)": [[51, "hippynn.graphs.nodes.pairs.RDFBins.expand0", false]], "expand0() (seqm_energynode method)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_EnergyNode.expand0", false]], "expand0() (seqm_one_energynode method)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_EnergyNode.expand0", false]], "expand1() (atomreindexer method)": [[46, "hippynn.graphs.nodes.indexers.AtomReIndexer.expand1", false]], "expand1() (hbondnode method)": [[54, "hippynn.graphs.nodes.targets.HBondNode.expand1", false]], "expand1() (mindistnode method)": [[51, "hippynn.graphs.nodes.pairs.MinDistNode.expand1", false]], "expand1() (paircacher method)": [[51, "hippynn.graphs.nodes.pairs.PairCacher.expand1", false]], "expand1() (pairdeindexer method)": [[51, "hippynn.graphs.nodes.pairs.PairDeIndexer.expand1", false]], "expand1() (pairreindexer method)": [[51, "hippynn.graphs.nodes.pairs.PairReIndexer.expand1", false]], "expand1() (pairuncacher method)": [[51, "hippynn.graphs.nodes.pairs.PairUncacher.expand1", false]], "expand1() (periodicpairindexer method)": [[51, "hippynn.graphs.nodes.pairs.PeriodicPairIndexer.expand1", false]], "expand1() (rdfbins method)": [[51, "hippynn.graphs.nodes.pairs.RDFBins.expand1", false]], "expand2() (mindistnode method)": [[51, "hippynn.graphs.nodes.pairs.MinDistNode.expand2", false]], "expand2() (rdfbins method)": [[51, "hippynn.graphs.nodes.pairs.RDFBins.expand2", false]], "expand3() (rdfbins method)": [[51, "hippynn.graphs.nodes.pairs.RDFBins.expand3", false]], "expand_parents() (expandparents method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ExpandParents.expand_parents", false]], "expandparentmeta (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ExpandParentMeta", false]], "expandparents (class in hippynn.graphs.nodes.base.definition_helpers)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ExpandParents", false]], "expansion0() (atomtomolsummer method)": [[52, "hippynn.graphs.nodes.physics.AtomToMolSummer.expansion0", false]], "expansion0() (bondtomolsummmer method)": [[52, "hippynn.graphs.nodes.physics.BondToMolSummmer.expansion0", false]], "expansion0() (chargemomentnode method)": [[52, "hippynn.graphs.nodes.physics.ChargeMomentNode.expansion0", false]], "expansion0() (chargepairsetup method)": [[52, "hippynn.graphs.nodes.physics.ChargePairSetup.expansion0", false]], "expansion0() (combineenergynode method)": [[52, "hippynn.graphs.nodes.physics.CombineEnergyNode.expansion0", false]], "expansion0() (defaultnetworkexpansion method)": [[50, "hippynn.graphs.nodes.networks.DefaultNetworkExpansion.expansion0", false]], "expansion0() (hchargenode method)": [[54, "hippynn.graphs.nodes.targets.HChargeNode.expansion0", false]], "expansion0() (henergynode method)": [[54, "hippynn.graphs.nodes.targets.HEnergyNode.expansion0", false]], "expansion0() (localchargeenergy method)": [[54, "hippynn.graphs.nodes.targets.LocalChargeEnergy.expansion0", false]], "expansion0() (localenergynode method)": [[45, "hippynn.graphs.nodes.excited.LocalEnergyNode.expansion0", false]], "expansion0() (peratom method)": [[52, "hippynn.graphs.nodes.physics.PerAtom.expansion0", false]], "expansion0() (sysmaxofatomsnode method)": [[46, "hippynn.graphs.nodes.indexers.SysMaxOfAtomsNode.expansion0", false]], "expansion1() (atomtomolsummer method)": [[52, "hippynn.graphs.nodes.physics.AtomToMolSummer.expansion1", false]], "expansion1() (bondtomolsummmer method)": [[52, "hippynn.graphs.nodes.physics.BondToMolSummmer.expansion1", false]], "expansion1() (chargemomentnode method)": [[52, "hippynn.graphs.nodes.physics.ChargeMomentNode.expansion1", false]], "expansion1() (chargepairsetup method)": [[52, "hippynn.graphs.nodes.physics.ChargePairSetup.expansion1", false]], "expansion1() (combineenergynode method)": [[52, "hippynn.graphs.nodes.physics.CombineEnergyNode.expansion1", false]], "expansion1() (defaultnetworkexpansion method)": [[50, "hippynn.graphs.nodes.networks.DefaultNetworkExpansion.expansion1", false]], "expansion1() (localenergynode method)": [[45, "hippynn.graphs.nodes.excited.LocalEnergyNode.expansion1", false]], "expansion1() (peratom method)": [[52, 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"hippynn.graphs.nodes.physics.ChargePairSetup.expansion3", false]], "expansion4() (chargepairsetup method)": [[52, "hippynn.graphs.nodes.physics.ChargePairSetup.expansion4", false]], "externalneighborindexer (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.ExternalNeighborIndexer", false]], "externalneighbors (class in hippynn.layers.pairs.indexing)": [[83, "hippynn.layers.pairs.indexing.ExternalNeighbors", false]], "extra_repr() (graphmodule method)": [[26, "hippynn.graphs.GraphModule.extra_repr", false], [29, "hippynn.graphs.graph.GraphModule.extra_repr", false]], "extra_repr() (idx method)": [[75, "hippynn.layers.algebra.Idx.extra_repr", false]], "extra_repr() (lambdamodule method)": [[75, "hippynn.layers.algebra.LambdaModule.extra_repr", false]], "extra_repr() (valuemod method)": [[75, "hippynn.layers.algebra.ValueMod.extra_repr", false]], "extract_full_file() (pyanimethods method)": [[14, "hippynn.databases.h5_pyanitools.PyAniMethods.extract_full_file", 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"hippynn.graphs.GraphModule.forward", false], [29, "hippynn.graphs.graph.GraphModule.forward", false]], "forward() (hamiltonian_one method)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.Hamiltonian_One.forward", false]], "forward() (hbondsymmetric method)": [[88, "hippynn.layers.targets.HBondSymmetric.forward", false]], "forward() (hcharge method)": [[88, "hippynn.layers.targets.HCharge.forward", false]], "forward() (henergy method)": [[88, "hippynn.layers.targets.HEnergy.forward", false]], "forward() (hipnn method)": [[93, "hippynn.networks.hipnn.Hipnn.forward", false]], "forward() (hipnnvec method)": [[93, "hippynn.networks.hipnn.HipnnVec.forward", false]], "forward() (idx method)": [[75, "hippynn.layers.algebra.Idx.forward", false]], "forward() (interactlayer method)": [[77, "hippynn.layers.hiplayers.InteractLayer.forward", false]], "forward() (interactlayerquad method)": [[77, "hippynn.layers.hiplayers.InteractLayerQuad.forward", false]], "forward() (interactlayervec 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"hippynn.layers.regularization.LPReg.forward", false]], "forward() (mindistmodule method)": [[80, "hippynn.layers.pairs.analysis.MinDistModule.forward", false]], "forward() (mlseqm method)": [[69, "hippynn.interfaces.pyseqm_interface.mlseqm.MLSEQM.forward", false]], "forward() (molpairsummer method)": [[83, "hippynn.layers.pairs.indexing.MolPairSummer.forward", false]], "forward() (molsummer method)": [[78, "hippynn.layers.indexers.MolSummer.forward", false]], "forward() (multigradient method)": [[86, "hippynn.layers.physics.MultiGradient.forward", false]], "forward() (nacr method)": [[76, "hippynn.layers.excited.NACR.forward", false]], "forward() (nacrmultistate method)": [[76, "hippynn.layers.excited.NACRMultiState.forward", false]], "forward() (onehotspecies method)": [[78, "hippynn.layers.indexers.OneHotSpecies.forward", false]], "forward() (openpairindexer method)": [[84, "hippynn.layers.pairs.open.OpenPairIndexer.forward", false]], "forward() (paddedneighmodule method)": [[83, "hippynn.layers.pairs.indexing.PaddedNeighModule.forward", false]], "forward() (paddingindexer method)": [[78, "hippynn.layers.indexers.PaddingIndexer.forward", false]], "forward() (paircacher method)": [[83, "hippynn.layers.pairs.indexing.PairCacher.forward", false]], "forward() (pairdeindexer method)": [[83, "hippynn.layers.pairs.indexing.PairDeIndexer.forward", false]], "forward() (pairmemory method)": [[84, "hippynn.layers.pairs.open.PairMemory.forward", false]], "forward() (pairreindexer method)": [[83, "hippynn.layers.pairs.indexing.PairReIndexer.forward", false]], "forward() (pairuncacher method)": [[83, "hippynn.layers.pairs.indexing.PairUncacher.forward", false]], "forward() (peratom method)": [[86, "hippynn.layers.physics.PerAtom.forward", false]], "forward() (periodicpairindexer method)": [[85, "hippynn.layers.pairs.periodic.PeriodicPairIndexer.forward", false]], "forward() (periodicpairindexermemory method)": [[85, "hippynn.layers.pairs.periodic.PeriodicPairIndexerMemory.forward", false]], "forward() (qscreening method)": [[86, "hippynn.layers.physics.QScreening.forward", false]], "forward() (quadpack method)": [[78, "hippynn.layers.indexers.QuadPack.forward", false]], "forward() (quadrupole method)": [[86, "hippynn.layers.physics.Quadrupole.forward", false]], "forward() (quadunpack method)": [[78, "hippynn.layers.indexers.QuadUnpack.forward", false]], "forward() (rdfbins method)": [[80, "hippynn.layers.pairs.analysis.RDFBins.forward", false]], "forward() (reindexatommod method)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.ReIndexAtomMod.forward", false]], "forward() (resnetwrapper method)": [[89, "hippynn.layers.transform.ResNetWrapper.forward", false]], "forward() (rsqmod method)": [[48, "hippynn.graphs.nodes.loss.RsqMod.forward", false]], "forward() (scale method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.Scale.forward", false]], "forward() (schnetwrapper method)": [[73, "hippynn.interfaces.schnetpack_interface.SchNetWrapper.forward", false]], "forward() (screenedcoulombenergy method)": [[86, "hippynn.layers.physics.ScreenedCoulombEnergy.forward", false]], "forward() (sensitivitybottleneck method)": [[77, "hippynn.layers.hiplayers.SensitivityBottleneck.forward", false]], "forward() (seqm_all method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_All.forward", false]], "forward() (seqm_energy method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_Energy.forward", false]], "forward() (seqm_maskonmol method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMol.forward", false]], "forward() (seqm_maskonmolatom method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolAtom.forward", false]], "forward() (seqm_maskonmolorbital method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolOrbital.forward", false]], "forward() (seqm_maskonmolorbitalatom method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolOrbitalAtom.forward", false]], "forward() (seqm_molmask method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MolMask.forward", false]], "forward() (seqm_one_all method)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_All.forward", false]], "forward() (seqm_one_energy method)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_Energy.forward", false]], "forward() (seqm_orbitalmask method)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_OrbitalMask.forward", false]], "forward() (staticimageperiodicpairindexer method)": [[85, "hippynn.layers.pairs.periodic.StaticImagePeriodicPairIndexer.forward", false]], "forward() (stressforce method)": [[86, "hippynn.layers.physics.StressForce.forward", false]], "forward() (sysmaxofatoms method)": [[78, "hippynn.layers.indexers.SysMaxOfAtoms.forward", false]], "forward() (valuemod method)": [[75, "hippynn.layers.algebra.ValueMod.forward", false]], "forward() (vecmag method)": [[86, "hippynn.layers.physics.VecMag.forward", false]], "forward() (wolfscreening method)": [[86, "hippynn.layers.physics.WolfScreening.forward", false]], "fraction_train_eval (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.fraction_train_eval", false], [23, "hippynn.experiment.routines.SetupParams.fraction_train_eval", false]], "from_evaluator() (metrictracker class method)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.from_evaluator", false]], "from_graph() (predictor class method)": [[26, "hippynn.graphs.Predictor.from_graph", false], [55, "hippynn.graphs.predictor.Predictor.from_graph", false]], "fuzzyhistogram (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.FuzzyHistogram", false]], "fuzzyhistogrammer (class in hippynn.graphs.nodes.indexers)": [[46, "hippynn.graphs.nodes.indexers.FuzzyHistogrammer", false]], "gaussiansensitivitymodule (class in hippynn.layers.hiplayers)": [[77, "hippynn.layers.hiplayers.GaussianSensitivityModule", false]], "gen_par (class in hippynn.interfaces.pyseqm_interface.gen_par)": [[68, "hippynn.interfaces.pyseqm_interface.gen_par.gen_par", false]], "generate_database_info() (in module hippynn.experiment.assembly)": [[18, "hippynn.experiment.assembly.generate_database_info", false]], "get_charges() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_charges", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_charges", false]], "get_connected_nodes() (in module hippynn.graphs)": [[26, "hippynn.graphs.get_connected_nodes", false]], "get_connected_nodes() (in module hippynn.graphs.nodes.base.node_functions)": [[44, "hippynn.graphs.nodes.base.node_functions.get_connected_nodes", false]], "get_dipole() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_dipole", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_dipole", false]], "get_dipole_moment() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_dipole_moment", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_dipole_moment", false]], "get_energies() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_energies", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_energies", false]], "get_energy() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_energy", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_energy", false]], "get_extra_state() (interactlayervec method)": [[77, "hippynn.layers.hiplayers.InteractLayerVec.get_extra_state", false]], "get_file_dict() (directorydatabase method)": [[11, "hippynn.databases.DirectoryDatabase.get_file_dict", false], [15, "hippynn.databases.ondisk.DirectoryDatabase.get_file_dict", false]], "get_forces() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_forces", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_forces", false]], "get_free_energy() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_free_energy", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_free_energy", false]], "get_graphs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.get_graphs", false]], "get_magmom() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_magmom", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_magmom", false]], "get_magmoms() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_magmoms", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_magmoms", false]], "get_main_outputs() (parentexpander method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander.get_main_outputs", false]], "get_module() (graphmodule method)": [[26, "hippynn.graphs.GraphModule.get_module", false], [29, "hippynn.graphs.graph.GraphModule.get_module", false]], "get_potential_energies() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_potential_energies", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_potential_energies", false]], "get_potential_energy() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_potential_energy", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_potential_energy", false]], "get_property() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_property", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_property", false]], "get_reduced_index_state() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.get_reduced_index_state", false]], "get_reduced_index_state() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.get_reduced_index_state", false]], "get_simulated_data() (in module hippynn.custom_kernels.test_env_numba)": [[9, "hippynn.custom_kernels.test_env_numba.get_simulated_data", false]], "get_step_function() (in module hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.get_step_function", false]], "get_stress() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_stress", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_stress", false]], "get_stresses() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.get_stresses", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.get_stresses", false]], "get_subgraph() (in module hippynn.graphs)": [[26, "hippynn.graphs.get_subgraph", false]], "get_subgraph() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.get_subgraph", false]], "gradient (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.Gradient", false]], "gradientnode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.GradientNode", false]], "graphinconsistency": [[28, "hippynn.graphs.gops.GraphInconsistency", false]], "graphmodule (class in hippynn.graphs)": [[26, "hippynn.graphs.GraphModule", false]], "graphmodule (class in hippynn.graphs.graph)": [[29, "hippynn.graphs.graph.GraphModule", false]], "hamiltonian_one (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.Hamiltonian_One", false]], "hatomregressor (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.HAtomRegressor", false]], "hbondnode (class in hippynn.graphs.nodes.targets)": [[54, "hippynn.graphs.nodes.targets.HBondNode", false]], "hbondsymmetric (class in hippynn.layers.targets)": [[88, "hippynn.layers.targets.HBondSymmetric", false]], "hcharge (class in hippynn.layers.targets)": [[88, "hippynn.layers.targets.HCharge", false]], "hchargenode (class in hippynn.graphs.nodes.targets)": [[54, "hippynn.graphs.nodes.targets.HChargeNode", false]], "henergy (class in hippynn.layers.targets)": [[88, "hippynn.layers.targets.HEnergy", false]], "henergynode (class in hippynn.graphs.nodes.targets)": [[54, "hippynn.graphs.nodes.targets.HEnergyNode", false]], "hierarchical_energy_initialization() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.hierarchical_energy_initialization", false]], "hierarchicalityplot (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.HierarchicalityPlot", false]], "hipnn (class in 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hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.QuadPack", false]], "quadpack (idxtype attribute)": [[26, "hippynn.graphs.IdxType.QuadPack", false], [34, "hippynn.graphs.indextypes.IdxType.QuadPack", false], [37, "hippynn.graphs.indextypes.type_def.IdxType.QuadPack", false]], "quadrupole (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.Quadrupole", false]], "quadrupolenode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.QuadrupoleNode", false]], "quadunpack (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.QuadUnpack", false]], "quadunpacknode (class in hippynn.graphs.nodes.indexers)": [[46, "hippynn.graphs.nodes.indexers.QuadUnpackNode", false]], "raisebatchsizeonplateau (class in hippynn.experiment.controllers)": [[19, "hippynn.experiment.controllers.RaiseBatchSizeOnPlateau", false]], "rdfbins (class in hippynn.graphs.nodes.pairs)": [[51, "hippynn.graphs.nodes.pairs.RDFBins", false]], "rdfbins (class in hippynn.layers.pairs.analysis)": [[80, "hippynn.layers.pairs.analysis.RDFBins", false]], "rebuild_neighbors() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.rebuild_neighbors", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.rebuild_neighbors", false]], "recalculation_needed() (pairmemory method)": [[84, "hippynn.layers.pairs.open.PairMemory.recalculation_needed", false]], "reducesinglenode (class in hippynn.graphs.nodes.loss)": [[48, "hippynn.graphs.nodes.loss.ReduceSingleNode", false]], "register_index_transformer() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.register_index_transformer", false]], "register_index_transformer() (in module hippynn.graphs.indextypes.registry)": [[36, "hippynn.graphs.indextypes.registry.register_index_transformer", false]], "register_metrics() (metrictracker method)": [[22, "hippynn.experiment.metric_tracker.MetricTracker.register_metrics", false]], "regularization_params() (hipnn method)": [[93, "hippynn.networks.hipnn.Hipnn.regularization_params", false]], "regularization_params() (interactlayer method)": [[77, "hippynn.layers.hiplayers.InteractLayer.regularization_params", false]], "regularization_params() (resnetwrapper method)": [[89, "hippynn.layers.transform.ResNetWrapper.regularization_params", false]], "reindexatommod (class in hippynn.interfaces.lammps_interface.mliap_interface)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.ReIndexAtomMod", false]], "reindexatomnode (class in hippynn.interfaces.lammps_interface.mliap_interface)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.ReIndexAtomNode", false]], "remove_high_property() (database method)": [[11, "hippynn.databases.Database.remove_high_property", false], [13, "hippynn.databases.database.Database.remove_high_property", false]], "replace_inputs() (in module hippynn.graphs.ensemble)": [[27, "hippynn.graphs.ensemble.replace_inputs", false]], "replace_node() (in module hippynn.graphs)": [[26, "hippynn.graphs.replace_node", false]], "replace_node() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.replace_node", false]], "replace_node_with_constant() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.replace_node_with_constant", false]], "require_compatible_idx_states() (parentexpander method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander.require_compatible_idx_states", false]], "require_idx_states() (parentexpander method)": [[42, "hippynn.graphs.nodes.base.definition_helpers.ParentExpander.require_idx_states", false]], "required_nodes (plotmaker property)": [[95, "hippynn.plotting.plotmaker.PlotMaker.required_nodes", false]], "requires_grad (inputnode attribute)": [[41, "hippynn.graphs.nodes.base.base.InputNode.requires_grad", false]], "reset_reuse_percentage() (memory method)": [[51, "hippynn.graphs.nodes.pairs.Memory.reset_reuse_percentage", false]], "reset_reuse_percentage() (pairmemory method)": [[84, "hippynn.layers.pairs.open.PairMemory.reset_reuse_percentage", false]], "resnetwrapper (class in hippynn.layers.transform)": [[89, "hippynn.layers.transform.ResNetWrapper", false]], "resort_pairs_cached() (in module hippynn.custom_kernels.utils)": [[10, "hippynn.custom_kernels.utils.resort_pairs_cached", false]], "restartable (class in hippynn.databases.restarter)": [[16, "hippynn.databases.restarter.Restartable", false]], "restartdb (class in hippynn.databases.restarter)": [[16, "hippynn.databases.restarter.RestartDB", false]], "restarter (class in hippynn.databases.restarter)": [[16, "hippynn.databases.restarter.Restarter", false]], "restore_checkpoint() (in module hippynn.experiment.serialization)": [[24, "hippynn.experiment.serialization.restore_checkpoint", false]], "reuse_percentage (memory property)": [[51, "hippynn.graphs.nodes.pairs.Memory.reuse_percentage", false]], "reuse_percentage (pairmemory property)": [[84, "hippynn.layers.pairs.open.PairMemory.reuse_percentage", false]], "rsq (class in hippynn.graphs.nodes.loss)": [[48, "hippynn.graphs.nodes.loss.Rsq", false]], "rsqmod (class in hippynn.graphs.nodes.loss)": [[48, "hippynn.graphs.nodes.loss.RsqMod", false]], "save() (in module hippynn.interfaces.pyseqm_interface.check)": [[67, "hippynn.interfaces.pyseqm_interface.check.save", false]], "save() (mlseqm method)": [[69, "hippynn.interfaces.pyseqm_interface.mlseqm.MLSEQM.save", false]], "save_and_stop_after() (in module hippynn.interfaces.pyseqm_interface.callback)": [[66, "hippynn.interfaces.pyseqm_interface.callback.save_and_stop_after", false]], "scalar (idxtype attribute)": [[26, "hippynn.graphs.IdxType.Scalar", false], [34, "hippynn.graphs.indextypes.IdxType.Scalar", false], [37, "hippynn.graphs.indextypes.type_def.IdxType.Scalar", false]], "scale (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.Scale", false]], "scalenode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.ScaleNode", false]], "scheduler (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.scheduler", false], [23, "hippynn.experiment.routines.SetupParams.scheduler", false]], "schnetnode (class in hippynn.interfaces.schnetpack_interface)": [[73, "hippynn.interfaces.schnetpack_interface.SchNetNode", false]], "schnetwrapper (class in hippynn.interfaces.schnetpack_interface)": [[73, "hippynn.interfaces.schnetpack_interface.SchNetWrapper", false]], "screenedcoulombenergy (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.ScreenedCoulombEnergy", false]], "screenedcoulombenergynode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.ScreenedCoulombEnergyNode", false]], "search_by_name() (in module hippynn.graphs.gops)": [[28, "hippynn.graphs.gops.search_by_name", false]], "send_to_device() (database method)": [[11, "hippynn.databases.Database.send_to_device", false], [13, "hippynn.databases.database.Database.send_to_device", false]], "sensesum() (in module hippynn.custom_kernels.env_pytorch)": [[5, "hippynn.custom_kernels.env_pytorch.sensesum", false]], "sensitivity_layers (hipnn property)": [[93, "hippynn.networks.hipnn.Hipnn.sensitivity_layers", false]], "sensitivitybottleneck (class in hippynn.layers.hiplayers)": [[77, "hippynn.layers.hiplayers.SensitivityBottleneck", false]], "sensitivitymodule (class in hippynn.layers.hiplayers)": [[77, "hippynn.layers.hiplayers.SensitivityModule", false]], "sensitivityplot (class in hippynn.plotting.plotters)": [[96, "hippynn.plotting.plotters.SensitivityPlot", false]], "seqm_all (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_All", false]], "seqm_allnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_AllNode", false]], "seqm_energy (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_Energy", false]], "seqm_energynode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_EnergyNode", false]], "seqm_maskonmol (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMol", false]], "seqm_maskonmolatom (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolAtom", false]], "seqm_maskonmolatomnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MaskOnMolAtomNode", false]], "seqm_maskonmolnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MaskOnMolNode", false]], "seqm_maskonmolorbital (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolOrbital", false]], "seqm_maskonmolorbitalatom (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MaskOnMolOrbitalAtom", false]], "seqm_maskonmolorbitalatomnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MaskOnMolOrbitalAtomNode", false]], "seqm_maskonmolorbitalnode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MaskOnMolOrbitalNode", false]], "seqm_molmask (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_MolMask", false]], "seqm_molmasknode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_MolMaskNode", false]], "seqm_one_all (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_All", false]], "seqm_one_allnode (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_AllNode", false]], "seqm_one_energy (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_Energy", false]], "seqm_one_energynode (class in hippynn.interfaces.pyseqm_interface.seqm_one)": [[72, "hippynn.interfaces.pyseqm_interface.seqm_one.SEQM_One_EnergyNode", false]], "seqm_orbitalmask (class in hippynn.interfaces.pyseqm_interface.seqm_modules)": [[70, "hippynn.interfaces.pyseqm_interface.seqm_modules.SEQM_OrbitalMask", false]], "seqm_orbitalmasknode (class in hippynn.interfaces.pyseqm_interface.seqm_nodes)": [[71, "hippynn.interfaces.pyseqm_interface.seqm_nodes.SEQM_OrbitalMaskNode", false]], "set() (pbchandle method)": [[61, "hippynn.interfaces.ase_interface.calculator.PBCHandle.set", false]], "set_atoms() (hippynncalculator method)": [[58, "hippynn.interfaces.ase_interface.HippynnCalculator.set_atoms", false], [61, "hippynn.interfaces.ase_interface.calculator.HippynnCalculator.set_atoms", false]], "set_controller() (raisebatchsizeonplateau method)": [[19, "hippynn.experiment.controllers.RaiseBatchSizeOnPlateau.set_controller", false]], "set_custom_kernels() (in module hippynn.custom_kernels)": [[1, "hippynn.custom_kernels.set_custom_kernels", false]], "set_dbname() (multinode method)": [[43, "hippynn.graphs.nodes.base.multi.MultiNode.set_dbname", false]], "set_devices() (in module hippynn.experiment.device)": [[20, "hippynn.experiment.device.set_devices", false]], "set_e0_values() (in module hippynn.pretraining)": [[98, "hippynn.pretraining.set_e0_values", false]], "set_extra_state() (interactlayervec method)": [[77, "hippynn.layers.hiplayers.InteractLayerVec.set_extra_state", false]], "set_images() (paircacher method)": [[83, "hippynn.layers.pairs.indexing.PairCacher.set_images", false]], "set_images() (pairuncacher method)": [[83, "hippynn.layers.pairs.indexing.PairUncacher.set_images", false]], "set_skin() (pairmemory method)": [[84, "hippynn.layers.pairs.open.PairMemory.set_skin", false]], "setup_and_train() (in module hippynn.experiment)": [[17, "hippynn.experiment.setup_and_train", false]], "setup_and_train() (in module hippynn.experiment.routines)": [[23, "hippynn.experiment.routines.setup_and_train", false]], "setup_ase_graph() (in module hippynn.interfaces.ase_interface.calculator)": [[61, "hippynn.interfaces.ase_interface.calculator.setup_ASE_graph", false]], "setup_lammps_graph() (in module hippynn.interfaces.lammps_interface.mliap_interface)": [[64, "hippynn.interfaces.lammps_interface.mliap_interface.setup_LAMMPS_graph", false]], "setup_training() (in module hippynn.experiment)": [[17, "hippynn.experiment.setup_training", false]], "setup_training() (in module hippynn.experiment.routines)": [[23, "hippynn.experiment.routines.setup_training", false]], "setupparams (class in hippynn.experiment)": [[17, "hippynn.experiment.SetupParams", false]], "setupparams (class in hippynn.experiment.routines)": [[23, "hippynn.experiment.routines.SetupParams", false]], "singlenode (class in hippynn.graphs.nodes.base.base)": [[41, "hippynn.graphs.nodes.base.base.SingleNode", false]], "skin (memory property)": [[51, "hippynn.graphs.nodes.pairs.Memory.skin", false]], "skin (pairmemory property)": [[84, "hippynn.layers.pairs.open.PairMemory.skin", false]], "snapdirectorydatabase (class in hippynn.databases.snapjson)": [[12, "hippynn.databases.SNAPJson.SNAPDirectoryDatabase", false]], "soft_index_type_coercion() (in module hippynn.graphs.indextypes)": [[34, "hippynn.graphs.indextypes.soft_index_type_coercion", false]], "soft_index_type_coercion() (in module hippynn.graphs.indextypes.reduce_funcs)": [[35, "hippynn.graphs.indextypes.reduce_funcs.soft_index_type_coercion", false]], "species (class in hippynn.graphs.nodes.tags)": [[53, "hippynn.graphs.nodes.tags.Species", false]], "species_set (encoder attribute)": [[53, "hippynn.graphs.nodes.tags.Encoder.species_set", false]], "speciesnode (class in hippynn.graphs.nodes.inputs)": [[47, "hippynn.graphs.nodes.inputs.SpeciesNode", false]], "split_the_rest() (database method)": [[11, "hippynn.databases.Database.split_the_rest", false], [13, "hippynn.databases.database.Database.split_the_rest", false]], "splitindices (class in hippynn.graphs.nodes.inputs)": [[47, "hippynn.graphs.nodes.inputs.SplitIndices", false]], "standard_step_fn() (in module hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.standard_step_fn", false]], "standardstep (class in hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.StandardStep", false]], "state_dict() (controller method)": [[19, "hippynn.experiment.controllers.Controller.state_dict", false]], "state_dict() (raisebatchsizeonplateau method)": [[19, "hippynn.experiment.controllers.RaiseBatchSizeOnPlateau.state_dict", false]], "staticimageperiodicpairindexer (class in hippynn.layers.pairs.periodic)": [[85, "hippynn.layers.pairs.periodic.StaticImagePeriodicPairIndexer", false]], "std (class in hippynn.graphs.nodes.loss)": [[48, "hippynn.graphs.nodes.loss.Std", false]], "step (stepfn attribute)": [[25, "hippynn.experiment.step_functions.StepFn.step", false]], "step() (closurestep static method)": [[25, "hippynn.experiment.step_functions.ClosureStep.step", false]], "step() (raisebatchsizeonplateau method)": [[19, "hippynn.experiment.controllers.RaiseBatchSizeOnPlateau.step", false]], "step() (standardstep static method)": [[25, "hippynn.experiment.step_functions.StandardStep.step", false]], "step() (twostep static method)": [[25, "hippynn.experiment.step_functions.TwoStep.step", false]], "stepfn (class in hippynn.experiment.step_functions)": [[25, "hippynn.experiment.step_functions.StepFn", false]], "stopping_key (setupparams attribute)": [[17, "hippynn.experiment.SetupParams.stopping_key", false], [23, "hippynn.experiment.routines.SetupParams.stopping_key", false]], "straininducer (class in hippynn.graphs.nodes.misc)": [[49, "hippynn.graphs.nodes.misc.StrainInducer", false]], "stressforce (class in hippynn.layers.physics)": [[86, "hippynn.layers.physics.StressForce", false]], "stressforcenode (class in hippynn.graphs.nodes.physics)": [[52, "hippynn.graphs.nodes.physics.StressForceNode", false]], "subnode (class in hippynn.graphs.nodes.base.algebra)": [[40, "hippynn.graphs.nodes.base.algebra.SubNode", false]], "sysmaxofatoms (class in hippynn.layers.indexers)": [[78, "hippynn.layers.indexers.SysMaxOfAtoms", false]], "sysmaxofatomsnode (class in hippynn.graphs.nodes.indexers)": [[46, "hippynn.graphs.nodes.indexers.SysMaxOfAtomsNode", false]], "table_evaluation_print() 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