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Blog
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DeePMD-kit
v2.1.2
Getting Started
Getting Started
Advanced
1. Installation
2. Data
3. Model
4. Training
5. Freeze and Compress
6. Test
7. Inference
8. Command line interface
9. Integrate with third-party packages
10. FAQs
Developer Guide
Coding Conventions
Create a model
Atom Type Embedding
Python API
C++ API
Project Details
License
Authors and Credits
DeePMD-kit
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W
A
add() (deepmd.common.ClassArg method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
add_data_requirement() (in module deepmd.common)
add_dict() (deepmd.utils.data_system.DeepmdDataSystem method)
ArgsPlugin (class in deepmd.utils.argcheck)
AutoBatchSize (class in deepmd.utils.batch_size)
avg() (deepmd.utils.data.DeepmdData method)
B
build() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ebd.DescrptSeAEbd method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_a_ef.DescrptSeAEfLower method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingLocFrame method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.wfc.WFCFitting method)
(deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.loss.Loss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.train.trainer.DPTrainer method)
(deepmd.utils.learning_rate.LearningRateExp method)
(deepmd.utils.tabulate.DPTabulate method)
(deepmd.utils.type_embed.TypeEmbedNet method)
build_fv_graph() (deepmd.DipoleChargeModifier method)
(deepmd.infer.data_modifier.DipoleChargeModifier method)
(deepmd.infer.DipoleChargeModifier method)
C
calc_model_devi() (in module deepmd.infer)
(in module deepmd.infer.model_devi)
calc_model_devi_e() (in module deepmd.infer.model_devi)
calc_model_devi_f() (in module deepmd.infer.model_devi)
calc_model_devi_v() (in module deepmd.infer.model_devi)
calculate() (deepmd.calculator.DP method)
cast_precision() (in module deepmd.common)
check_batch_size() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
check_test_size() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
check_type_map_consistency() (deepmd.utils.data_system.DataSystem method)
choice() (in module deepmd.utils.random)
ClassArg (class in deepmd.common)
compress() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.compress)
compute_energy_shift() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
compute_input_stats() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_a_ef.DescrptSeAEfLower method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.polar.PolarFittingSeA method)
compute_output_stats() (deepmd.fit.ener.EnerFitting method)
config() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.config)
convert() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.convert)
convert_012_to_21() (in module deepmd.utils.convert)
convert_10_to_21() (in module deepmd.utils.convert)
convert_12_to_21() (in module deepmd.utils.convert)
convert_13_to_21() (in module deepmd.utils.convert)
convert_20_to_21() (in module deepmd.utils.convert)
convert_dp012_to_dp10() (in module deepmd.utils.convert)
convert_dp10_to_dp11() (in module deepmd.utils.convert)
convert_dp12_to_dp13() (in module deepmd.utils.convert)
convert_dp13_to_dp20() (in module deepmd.utils.convert)
convert_dp20_to_dp21() (in module deepmd.utils.convert)
convert_input_v0_v1() (in module deepmd.utils.compat)
convert_input_v1_v2() (in module deepmd.utils.compat)
convert_pb_to_pbtxt() (in module deepmd.utils.convert)
convert_pbtxt_to_pb() (in module deepmd.utils.convert)
D
data_stat() (deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
DataSets (class in deepmd.utils.data)
DataSystem (class in deepmd.utils.data_system)
DeepDipole (class in deepmd.infer)
(class in deepmd.infer.deep_dipole)
DeepEval (class in deepmd)
(class in deepmd.infer)
(class in deepmd.infer.deep_eval)
DeepGlobalPolar (class in deepmd.infer)
(class in deepmd.infer.deep_polar)
deepmd
module
deepmd.calculator
module
deepmd.cluster
module
deepmd.cluster.local
module
deepmd.cluster.slurm
module
deepmd.common
module
deepmd.descriptor
module
deepmd.descriptor.descriptor
module
deepmd.descriptor.hybrid
module
deepmd.descriptor.loc_frame
module
deepmd.descriptor.se
module
deepmd.descriptor.se_a
module
deepmd.descriptor.se_a_ebd
module
deepmd.descriptor.se_a_ef
module
deepmd.descriptor.se_r
module
deepmd.descriptor.se_t
module
deepmd.entrypoints
module
deepmd.entrypoints.compress
module
deepmd.entrypoints.config
module
deepmd.entrypoints.convert
module
deepmd.entrypoints.doc
module
deepmd.entrypoints.freeze
module
deepmd.entrypoints.main
module
deepmd.entrypoints.neighbor_stat
module
deepmd.entrypoints.test
module
deepmd.entrypoints.train
module
deepmd.entrypoints.transfer
module
deepmd.env
module
deepmd.fit
module
deepmd.fit.dipole
module
deepmd.fit.ener
module
deepmd.fit.fitting
module
deepmd.fit.polar
module
deepmd.fit.wfc
module
deepmd.infer
module
deepmd.infer.data_modifier
module
deepmd.infer.deep_dipole
module
deepmd.infer.deep_eval
module
deepmd.infer.deep_polar
module
deepmd.infer.deep_pot
module
deepmd.infer.deep_tensor
module
deepmd.infer.deep_wfc
module
deepmd.infer.ewald_recp
module
deepmd.infer.model_devi
module
deepmd.loggers
module
deepmd.loggers.loggers
module
deepmd.loss
module
deepmd.loss.ener
module
deepmd.loss.loss
module
deepmd.loss.tensor
module
deepmd.model
module
deepmd.model.ener
module
deepmd.model.model
module
deepmd.model.model_stat
module
deepmd.model.tensor
module
deepmd.op
module
deepmd.train
module
deepmd.train.run_options
module
deepmd.train.trainer
module
deepmd.utils
module
deepmd.utils.argcheck
module
deepmd.utils.batch_size
module
deepmd.utils.compat
module
deepmd.utils.convert
module
deepmd.utils.data
module
deepmd.utils.data_system
module
deepmd.utils.errors
module
deepmd.utils.graph
module
deepmd.utils.learning_rate
module
deepmd.utils.neighbor_stat
module
deepmd.utils.network
module
deepmd.utils.pair_tab
module
deepmd.utils.parallel_op
module
deepmd.utils.path
module
deepmd.utils.plugin
module
deepmd.utils.random
module
deepmd.utils.sess
module
deepmd.utils.tabulate
module
deepmd.utils.type_embed
module
deepmd.utils.weight_avg
module
deepmd::AtomMap (C++ class)
deepmd::AtomMap::AtomMap (C++ function)
,
[1]
deepmd::AtomMap::backward (C++ function)
deepmd::AtomMap::forward (C++ function)
deepmd::AtomMap::get_bkw_map (C++ function)
deepmd::AtomMap::get_fwd_map (C++ function)
deepmd::AtomMap::get_type (C++ function)
deepmd::check_status (C++ function)
deepmd::deepmd_exception (C++ struct)
deepmd::DeepPot (C++ class)
deepmd::DeepPot::compute (C++ function)
,
[1]
,
[2]
,
[3]
deepmd::DeepPot::cutoff (C++ function)
deepmd::DeepPot::DeepPot (C++ function)
,
[1]
deepmd::DeepPot::dim_aparam (C++ function)
deepmd::DeepPot::dim_fparam (C++ function)
deepmd::DeepPot::get_type_map (C++ function)
deepmd::DeepPot::init (C++ function)
deepmd::DeepPot::numb_types (C++ function)
deepmd::DeepPot::print_summary (C++ function)
deepmd::DeepPot::~DeepPot (C++ function)
deepmd::DeepPotModelDevi (C++ class)
deepmd::DeepPotModelDevi::compute (C++ function)
,
[1]
deepmd::DeepPotModelDevi::compute_avg (C++ function)
,
[1]
,
[2]
deepmd::DeepPotModelDevi::compute_relative_std (C++ function)
deepmd::DeepPotModelDevi::compute_relative_std_f (C++ function)
deepmd::DeepPotModelDevi::compute_std (C++ function)
deepmd::DeepPotModelDevi::compute_std_e (C++ function)
deepmd::DeepPotModelDevi::compute_std_f (C++ function)
deepmd::DeepPotModelDevi::cutoff (C++ function)
deepmd::DeepPotModelDevi::DeepPotModelDevi (C++ function)
,
[1]
deepmd::DeepPotModelDevi::dim_aparam (C++ function)
deepmd::DeepPotModelDevi::dim_fparam (C++ function)
deepmd::DeepPotModelDevi::init (C++ function)
deepmd::DeepPotModelDevi::numb_types (C++ function)
deepmd::DeepPotModelDevi::~DeepPotModelDevi (C++ function)
deepmd::DeepTensor (C++ class)
deepmd::DeepTensor::compute (C++ function)
,
[1]
,
[2]
,
[3]
,
[4]
,
[5]
deepmd::DeepTensor::cutoff (C++ function)
deepmd::DeepTensor::DeepTensor (C++ function)
,
[1]
deepmd::DeepTensor::init (C++ function)
deepmd::DeepTensor::numb_types (C++ function)
deepmd::DeepTensor::output_dim (C++ function)
deepmd::DeepTensor::print_summary (C++ function)
deepmd::DeepTensor::sel_types (C++ function)
deepmd::DipoleChargeModifier (C++ class)
deepmd::DipoleChargeModifier::compute (C++ function)
deepmd::DipoleChargeModifier::cutoff (C++ function)
deepmd::DipoleChargeModifier::DipoleChargeModifier (C++ function)
,
[1]
deepmd::DipoleChargeModifier::init (C++ function)
deepmd::DipoleChargeModifier::numb_types (C++ function)
deepmd::DipoleChargeModifier::print_summary (C++ function)
deepmd::DipoleChargeModifier::sel_types (C++ function)
deepmd::DipoleChargeModifier::~DipoleChargeModifier (C++ function)
deepmd::ENERGYTYPE (C++ type)
deepmd::get_env_nthreads (C++ function)
deepmd::InputNlist (C++ struct)
deepmd::load_op_library (C++ function)
deepmd::model_compatable (C++ function)
deepmd::name_prefix (C++ function)
deepmd::NeighborListData (C++ struct)
deepmd::NeighborListData::copy_from_nlist (C++ function)
deepmd::NeighborListData::firstneigh (C++ member)
deepmd::NeighborListData::ilist (C++ member)
deepmd::NeighborListData::jlist (C++ member)
deepmd::NeighborListData::make_inlist (C++ function)
deepmd::NeighborListData::numneigh (C++ member)
deepmd::NeighborListData::shuffle (C++ function)
,
[1]
deepmd::NeighborListData::shuffle_exclude_empty (C++ function)
deepmd::select_by_type (C++ function)
deepmd::select_map (C++ function)
,
[1]
deepmd::select_map_inv (C++ function)
,
[1]
deepmd::select_real_atoms (C++ function)
deepmd::session_get_scalar (C++ function)
deepmd::session_get_vector (C++ function)
deepmd::session_input_tensors (C++ function)
,
[1]
deepmd::STRINGTYPE (C++ type)
deepmd::tf_exception (C++ struct)
deepmd::tf_exception::tf_exception (C++ function)
,
[1]
deepmd::VALUETYPE (C++ type)
DeepmdData (class in deepmd.utils.data)
DeepmdDataSystem (class in deepmd.utils.data_system)
DeepPolar (class in deepmd.infer)
(class in deepmd.infer.deep_polar)
DeepPot (class in deepmd.infer)
(class in deepmd.infer.deep_pot)
DeepPotential() (in module deepmd)
(in module deepmd.infer)
DeepTensor (class in deepmd.infer.deep_tensor)
DeepWFC (class in deepmd.infer)
(class in deepmd.infer.deep_wfc)
deprecate_numb_test() (in module deepmd.utils.compat)
Descriptor (class in deepmd.descriptor.descriptor)
descrpt_hybrid_args() (in module deepmd.utils.argcheck)
descrpt_local_frame_args() (in module deepmd.utils.argcheck)
descrpt_se_a_args() (in module deepmd.utils.argcheck)
descrpt_se_a_tpe_args() (in module deepmd.utils.argcheck)
descrpt_se_r_args() (in module deepmd.utils.argcheck)
descrpt_se_t_args() (in module deepmd.utils.argcheck)
descrpt_variant_type_args() (in module deepmd.utils.argcheck)
DescrptHybrid (class in deepmd.descriptor.hybrid)
DescrptLocFrame (class in deepmd.descriptor.loc_frame)
DescrptSe (class in deepmd.descriptor.se)
DescrptSeA (class in deepmd.descriptor.se_a)
DescrptSeAEbd (class in deepmd.descriptor.se_a_ebd)
DescrptSeAEf (class in deepmd.descriptor.se_a_ef)
DescrptSeAEfLower (class in deepmd.descriptor.se_a_ef)
DescrptSeR (class in deepmd.descriptor.se_r)
DescrptSeT (class in deepmd.descriptor.se_t)
DipoleChargeModifier (class in deepmd)
(class in deepmd.infer)
(class in deepmd.infer.data_modifier)
DipoleFittingSeA (class in deepmd.fit.dipole)
DipoleModel (class in deepmd.model.tensor)
doc_train_input() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.doc)
DP (class in deepmd.calculator)
DPH5Path (class in deepmd.utils.path)
DPOSPath (class in deepmd.utils.path)
DPPath (class in deepmd.utils.path)
DPTabulate (class in deepmd.utils.tabulate)
DPTrainer (class in deepmd.train.trainer)
E
embed_atom_type() (in module deepmd.utils.type_embed)
embedding_net() (in module deepmd.utils.network)
embedding_net_rand_seed_shift() (in module deepmd.utils.network)
enable_compression() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.ener.EnerFitting method)
enable_mixed_precision() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
EnerDipoleLoss (class in deepmd.loss.ener)
EnerFitting (class in deepmd.fit.ener)
EnerModel (class in deepmd.model.ener)
EnerStdLoss (class in deepmd.loss.ener)
eval() (deepmd.DipoleChargeModifier method)
(deepmd.infer.data_modifier.DipoleChargeModifier method)
(deepmd.infer.deep_polar.DeepGlobalPolar method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.DeepGlobalPolar method)
(deepmd.infer.DeepPot method)
(deepmd.infer.DipoleChargeModifier method)
(deepmd.infer.ewald_recp.EwaldRecp method)
(deepmd.infer.EwaldRecp method)
(deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.loss.Loss method)
(deepmd.loss.tensor.TensorLoss method)
eval_descriptor() (deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.DeepPot method)
eval_full() (deepmd.infer.deep_tensor.DeepTensor method)
EwaldRecp (class in deepmd.infer)
(class in deepmd.infer.ewald_recp)
execute() (deepmd.utils.batch_size.AutoBatchSize method)
execute_all() (deepmd.utils.batch_size.AutoBatchSize method)
expand_sys_str() (in module deepmd.common)
F
Fitting (class in deepmd.fit.fitting)
fitting_dipole() (in module deepmd.utils.argcheck)
fitting_ener() (in module deepmd.utils.argcheck)
fitting_polar() (in module deepmd.utils.argcheck)
fitting_variant_type_args() (in module deepmd.utils.argcheck)
format_name_length() (deepmd.utils.data_system.DataSystem method)
freeze() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.freeze)
G
gelu() (in module deepmd.common)
gen_doc() (in module deepmd.utils.argcheck)
gen_json() (in module deepmd.utils.argcheck)
generate() (deepmd.utils.parallel_op.ParallelOp method)
get() (deepmd.utils.pair_tab.PairTab method)
get_activation_func() (in module deepmd.common)
get_all_argument() (deepmd.utils.argcheck.ArgsPlugin method)
get_atom_type() (deepmd.utils.data.DeepmdData method)
get_batch() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_batch_size() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_data_dict() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_dict() (deepmd.common.ClassArg method)
get_dim_aparam() (deepmd.infer.deep_dipole.DeepDipole method)
(deepmd.infer.deep_polar.DeepGlobalPolar method)
(deepmd.infer.deep_polar.DeepPolar method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.deep_wfc.DeepWFC method)
(deepmd.infer.DeepDipole method)
(deepmd.infer.DeepGlobalPolar method)
(deepmd.infer.DeepPolar method)
(deepmd.infer.DeepPot method)
(deepmd.infer.DeepWFC method)
get_dim_fparam() (deepmd.infer.deep_dipole.DeepDipole method)
(deepmd.infer.deep_polar.DeepGlobalPolar method)
(deepmd.infer.deep_polar.DeepPolar method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.deep_wfc.DeepWFC method)
(deepmd.infer.DeepDipole method)
(deepmd.infer.DeepGlobalPolar method)
(deepmd.infer.DeepPolar method)
(deepmd.infer.DeepPot method)
(deepmd.infer.DeepWFC method)
get_dim_out() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
get_dim_rot_mat_1() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
get_embedding_net_nodes() (in module deepmd.utils.graph)
get_embedding_net_nodes_from_graph_def() (in module deepmd.utils.graph)
get_embedding_net_variables() (in module deepmd.utils.graph)
get_embedding_net_variables_from_graph_def() (in module deepmd.utils.graph)
get_ener() (deepmd.utils.data.DataSets method)
get_evaluation_results() (deepmd.train.trainer.DPTrainer method)
get_feed_dict() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.train.trainer.DPTrainer method)
get_fitting_net_nodes() (in module deepmd.utils.graph)
get_fitting_net_nodes_from_graph_def() (in module deepmd.utils.graph)
get_fitting_net_variables() (in module deepmd.utils.graph)
get_fitting_net_variables_from_graph_def() (in module deepmd.utils.graph)
get_global_step() (deepmd.train.trainer.DPTrainer method)
get_gpus() (in module deepmd.cluster.local)
get_ll() (in module deepmd.entrypoints.main)
get_natoms() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_natoms_2() (deepmd.utils.data.DataSets method)
get_natoms_vec() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_nbatches() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_nlist() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
get_nlist_i() (deepmd.descriptor.hybrid.DescrptHybrid method)
get_np_precision() (in module deepmd.common)
get_nsystems() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_ntypes() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.DeepPot method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_numb_aparam() (deepmd.fit.ener.EnerFitting method)
get_numb_batch() (deepmd.utils.data.DeepmdData method)
get_numb_fparam() (deepmd.fit.ener.EnerFitting method)
get_numb_set() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_out_size() (deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingLocFrame method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.wfc.WFCFitting method)
(deepmd.model.tensor.TensorModel method)
get_pattern_nodes_from_graph_def() (in module deepmd.utils.graph)
get_plugin() (deepmd.utils.plugin.Plugin method)
get_precision() (in module deepmd.common)
get_rcut() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.DeepPot method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
get_resource() (in module deepmd.cluster)
(in module deepmd.cluster.local)
(in module deepmd.cluster.slurm)
get_rot_mat() (deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
get_sel_type() (deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingLocFrame method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.wfc.WFCFitting method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.DeepPot method)
(deepmd.model.tensor.TensorModel method)
get_set() (deepmd.utils.data.DataSets method)
get_stat() (deepmd.utils.neighbor_stat.NeighborStat method)
get_sys() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_sys_ntest() (deepmd.utils.data_system.DeepmdDataSystem method)
get_sys_numb_batch() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
get_tensor_by_name() (in module deepmd.utils.graph)
get_tensor_by_name_from_graph() (in module deepmd.utils.graph)
get_tensor_by_type() (in module deepmd.utils.graph)
get_tensor_names() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se.DescrptSe method)
get_test() (deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_type_embedding_net_nodes_from_graph_def() (in module deepmd.utils.graph)
get_type_embedding_net_variables_from_graph_def() (in module deepmd.utils.graph)
get_type_map() (deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.DeepPot method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.data.DataSets method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
get_wfc_numb() (deepmd.fit.wfc.WFCFitting method)
glob() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
global_cvt_2_ener_float() (in module deepmd.env)
global_cvt_2_tf_float() (in module deepmd.env)
GLOBAL_ENER_FLOAT_PRECISION (in module deepmd.env)
GLOBAL_NP_FLOAT_PRECISION (in module deepmd.env)
GlobalPolarFittingSeA (class in deepmd.fit.polar)
GlobalPolarModel (class in deepmd.model.tensor)
gpus (deepmd.train.run_options.RunOptions attribute)
GraphTooLargeError
GraphWithoutTensorError
I
implemented_properties (deepmd.calculator.DP attribute)
import_ops() (in module deepmd.op)
init_variables() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se.DescrptSe method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.fitting.Fitting method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.model.Model method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.type_embed.TypeEmbedNet method)
is_chief (deepmd.train.run_options.RunOptions property)
is_dir() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
is_file() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
J
j_loader() (in module deepmd.common)
j_must_have() (in module deepmd.common)
L
learning_rate_args() (in module deepmd.utils.argcheck)
learning_rate_exp() (in module deepmd.utils.argcheck)
learning_rate_variant_type_args() (in module deepmd.utils.argcheck)
LearningRateExp (class in deepmd.utils.learning_rate)
limit_pref() (in module deepmd.utils.argcheck)
list_to_doc() (in module deepmd.utils.argcheck)
load_batch_set() (deepmd.utils.data.DataSets method)
load_data() (deepmd.utils.data.DataSets method)
load_energy() (deepmd.utils.data.DataSets method)
load_graph_def() (in module deepmd.utils.graph)
load_numpy() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
load_prefix (deepmd.DeepEval attribute)
(deepmd.DipoleChargeModifier attribute)
(deepmd.infer.data_modifier.DipoleChargeModifier attribute)
(deepmd.infer.deep_dipole.DeepDipole attribute)
(deepmd.infer.deep_eval.DeepEval attribute)
(deepmd.infer.deep_polar.DeepGlobalPolar attribute)
(deepmd.infer.deep_polar.DeepPolar attribute)
(deepmd.infer.deep_pot.DeepPot attribute)
(deepmd.infer.deep_tensor.DeepTensor attribute)
(deepmd.infer.deep_wfc.DeepWFC attribute)
(deepmd.infer.DeepDipole attribute)
(deepmd.infer.DeepEval attribute)
(deepmd.infer.DeepGlobalPolar attribute)
(deepmd.infer.DeepPolar attribute)
(deepmd.infer.DeepPot attribute)
(deepmd.infer.DeepWFC attribute)
(deepmd.infer.DipoleChargeModifier attribute)
load_set() (deepmd.utils.data.DataSets method)
load_test_set() (deepmd.utils.data.DataSets method)
load_txt() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
load_type() (deepmd.utils.data.DataSets method)
load_type_map() (deepmd.utils.data.DataSets method)
Loss (class in deepmd.loss.loss)
loss_args() (in module deepmd.utils.argcheck)
loss_ener() (in module deepmd.utils.argcheck)
loss_tensor() (in module deepmd.utils.argcheck)
loss_variant_type_args() (in module deepmd.utils.argcheck)
M
main() (in module deepmd.entrypoints.main)
main_parser() (in module deepmd.entrypoints.main)
make_default_mesh() (in module deepmd.common)
make_index() (in module deepmd.utils.argcheck)
make_link() (in module deepmd.utils.argcheck)
make_model_devi() (in module deepmd.entrypoints)
(in module deepmd.infer.model_devi)
make_natoms_vec() (deepmd.DeepEval method)
(deepmd.infer.deep_eval.DeepEval method)
(deepmd.infer.DeepEval method)
make_stat_input() (in module deepmd.model.model_stat)
merge_sys_stat() (in module deepmd.model.model_stat)
mixed_precision_args() (in module deepmd.utils.argcheck)
Model (class in deepmd.model.model)
model_args() (in module deepmd.utils.argcheck)
model_compression() (in module deepmd.utils.argcheck)
model_compression_type_args() (in module deepmd.utils.argcheck)
model_type (deepmd.DeepEval property)
(deepmd.infer.deep_eval.DeepEval property)
(deepmd.infer.DeepEval property)
(deepmd.model.ener.EnerModel attribute)
model_version (deepmd.DeepEval property)
(deepmd.infer.deep_eval.DeepEval property)
(deepmd.infer.DeepEval property)
modifier_dipole_charge() (in module deepmd.utils.argcheck)
modifier_variant_type_args() (in module deepmd.utils.argcheck)
modify_data() (deepmd.DipoleChargeModifier method)
(deepmd.infer.data_modifier.DipoleChargeModifier method)
(deepmd.infer.DipoleChargeModifier method)
module
deepmd
deepmd.calculator
deepmd.cluster
deepmd.cluster.local
deepmd.cluster.slurm
deepmd.common
deepmd.descriptor
deepmd.descriptor.descriptor
deepmd.descriptor.hybrid
deepmd.descriptor.loc_frame
deepmd.descriptor.se
deepmd.descriptor.se_a
deepmd.descriptor.se_a_ebd
deepmd.descriptor.se_a_ef
deepmd.descriptor.se_r
deepmd.descriptor.se_t
deepmd.entrypoints
deepmd.entrypoints.compress
deepmd.entrypoints.config
deepmd.entrypoints.convert
deepmd.entrypoints.doc
deepmd.entrypoints.freeze
deepmd.entrypoints.main
deepmd.entrypoints.neighbor_stat
deepmd.entrypoints.test
deepmd.entrypoints.train
deepmd.entrypoints.transfer
deepmd.env
deepmd.fit
deepmd.fit.dipole
deepmd.fit.ener
deepmd.fit.fitting
deepmd.fit.polar
deepmd.fit.wfc
deepmd.infer
deepmd.infer.data_modifier
deepmd.infer.deep_dipole
deepmd.infer.deep_eval
deepmd.infer.deep_polar
deepmd.infer.deep_pot
deepmd.infer.deep_tensor
deepmd.infer.deep_wfc
deepmd.infer.ewald_recp
deepmd.infer.model_devi
deepmd.loggers
deepmd.loggers.loggers
deepmd.loss
deepmd.loss.ener
deepmd.loss.loss
deepmd.loss.tensor
deepmd.model
deepmd.model.ener
deepmd.model.model
deepmd.model.model_stat
deepmd.model.tensor
deepmd.op
deepmd.train
deepmd.train.run_options
deepmd.train.trainer
deepmd.utils
deepmd.utils.argcheck
deepmd.utils.batch_size
deepmd.utils.compat
deepmd.utils.convert
deepmd.utils.data
deepmd.utils.data_system
deepmd.utils.errors
deepmd.utils.graph
deepmd.utils.learning_rate
deepmd.utils.neighbor_stat
deepmd.utils.network
deepmd.utils.pair_tab
deepmd.utils.parallel_op
deepmd.utils.path
deepmd.utils.plugin
deepmd.utils.random
deepmd.utils.sess
deepmd.utils.tabulate
deepmd.utils.type_embed
deepmd.utils.weight_avg
my_device (deepmd.train.run_options.RunOptions attribute)
my_rank (deepmd.train.run_options.RunOptions attribute)
N
name (deepmd.calculator.DP attribute)
neighbor_stat() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.neighbor_stat)
NeighborStat (class in deepmd.utils.neighbor_stat)
nodelist (deepmd.train.run_options.RunOptions attribute)
nodename (deepmd.train.run_options.RunOptions attribute)
normalize() (in module deepmd.utils.argcheck)
normalize_hybrid_list() (in module deepmd.utils.argcheck)
numb_aparam() (deepmd.utils.data.DataSets method)
numb_fparam() (deepmd.utils.data.DataSets method)
(deepmd.utils.data_system.DataSystem method)
O
one_layer() (in module deepmd.utils.network)
one_layer_rand_seed_shift() (in module deepmd.utils.network)
OutOfMemoryError
P
PairTab (class in deepmd.utils.pair_tab)
ParallelOp (class in deepmd.utils.parallel_op)
parse() (deepmd.common.ClassArg method)
parse_args() (in module deepmd.entrypoints.main)
pass_tensors_from_frz_model() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se.DescrptSe method)
Plugin (class in deepmd.utils.plugin)
PluginVariant (class in deepmd.utils.plugin)
PolarFittingLocFrame (class in deepmd.fit.polar)
PolarFittingSeA (class in deepmd.fit.polar)
PolarModel (class in deepmd.model.tensor)
precision (deepmd.descriptor.se.DescrptSe property)
(deepmd.fit.fitting.Fitting property)
print_header() (deepmd.loss.ener.EnerDipoleLoss static method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.train.trainer.DPTrainer static method)
print_on_training() (deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.train.trainer.DPTrainer static method)
print_resource_summary() (deepmd.train.run_options.RunOptions method)
print_summary() (deepmd.utils.data_system.DataSystem method)
(deepmd.utils.data_system.DeepmdDataSystem method)
process_sys_weights() (deepmd.utils.data_system.DataSystem method)
prod_force_virial() (deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
R
random() (in module deepmd.utils.random)
reduce() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
register() (deepmd.descriptor.descriptor.Descriptor static method)
(deepmd.utils.argcheck.ArgsPlugin method)
(deepmd.utils.plugin.Plugin method)
reinit() (deepmd.utils.pair_tab.PairTab method)
remove_decay_rate() (in module deepmd.utils.compat)
reset_default_tf_session_config() (in module deepmd.env)
reset_get_batch() (deepmd.utils.data.DeepmdData method)
reset_iter() (deepmd.utils.data.DataSets method)
reverse_map() (deepmd.DeepEval static method)
(deepmd.infer.deep_eval.DeepEval static method)
(deepmd.infer.DeepEval static method)
rglob() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
run_sess() (in module deepmd.utils.sess)
RunOptions (class in deepmd.train.run_options)
S
safe_cast_tensor() (in module deepmd.common)
save_checkpoint() (deepmd.train.trainer.DPTrainer method)
save_compressed() (deepmd.train.trainer.DPTrainer method)
seed() (in module deepmd.utils.random)
select_idx_map() (in module deepmd.common)
set_log_handles() (in module deepmd.loggers)
(in module deepmd.loggers.loggers)
set_numb_batch() (deepmd.utils.data.DataSets method)
set_sys_probs() (deepmd.utils.data_system.DeepmdDataSystem method)
shuffle() (in module deepmd.utils.random)
sort_input() (deepmd.DeepEval static method)
(deepmd.infer.deep_eval.DeepEval static method)
(deepmd.infer.DeepEval static method)
start_lr() (deepmd.utils.learning_rate.LearningRateExp method)
start_pref() (in module deepmd.utils.argcheck)
stats_energy() (deepmd.utils.data.DataSets method)
T
TensorLoss (class in deepmd.loss.tensor)
TensorModel (class in deepmd.model.tensor)
tensors (deepmd.infer.deep_tensor.DeepTensor attribute)
test() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.test)
train() (deepmd.train.trainer.DPTrainer method)
(in module deepmd.entrypoints.train)
train_dp() (in module deepmd.entrypoints)
training_args() (in module deepmd.utils.argcheck)
training_data_args() (in module deepmd.utils.argcheck)
transfer() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.transfer)
type_embedding_args() (in module deepmd.utils.argcheck)
TypeEmbedNet (class in deepmd.utils.type_embed)
U
update_deepmd_input() (in module deepmd.utils.compat)
V
valid_on_the_fly() (deepmd.train.trainer.DPTrainer method)
validation_data_args() (in module deepmd.utils.argcheck)
value() (deepmd.utils.learning_rate.LearningRateExp method)
variable_summaries() (in module deepmd.utils.network)
VariantABCMeta (class in deepmd.utils.plugin)
VariantMeta (class in deepmd.utils.plugin)
W
weighted_average() (in module deepmd.utils.weight_avg)
WFCFitting (class in deepmd.fit.wfc)
WFCModel (class in deepmd.model.tensor)
world_size (deepmd.train.run_options.RunOptions attribute)
write_model_devi_out() (in module deepmd.infer.model_devi)
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