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DeePMD-kit
v2.2.1
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. Use NVNMD
11. FAQs
Tutorial
Tutorials
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Developer Guide
Find DeePMD-kit C/C++ library from CMake
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Atom Type Embedding
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OP API
C++ API
C API
Core API
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DeePMD-kit
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D
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W
A
activation_function:
model/descriptor[se_a_mask]/activation_function (Argument)
model/descriptor[se_a_tpe]/activation_function (Argument)
model/descriptor[se_atten]/activation_function (Argument)
model/descriptor[se_e2_a]/activation_function (Argument)
model/descriptor[se_e2_r]/activation_function (Argument)
model/descriptor[se_e3]/activation_function (Argument)
model/fitting_net[dipole]/activation_function (Argument)
model/fitting_net[ener]/activation_function (Argument)
model/fitting_net[polar]/activation_function (Argument)
model/type_embedding/activation_function (Argument)
add() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
add_data_requirement() (in module deepmd.common)
add_dict() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
add_flt_nvnmd() (in module deepmd.env.op_module)
AddFltNvnmd() (in module deepmd.env.op_module)
ArgsPlugin (class in deepmd.utils.argcheck)
atom_ener:
model/fitting_net[ener]/atom_ener (Argument)
attn:
model/descriptor[se_atten]/attn (Argument)
attn_dotr:
model/descriptor[se_atten]/attn_dotr (Argument)
attn_layer:
model/descriptor[se_atten]/attn_layer (Argument)
attn_mask:
model/descriptor[se_atten]/attn_mask (Argument)
auto_prob:
training/training_data/auto_prob (Argument)
training/validation_data/auto_prob (Argument)
AutoBatchSize (class in deepmd.utils.batch_size)
avg() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
axis_neuron:
model/descriptor[se_a_mask]/axis_neuron (Argument)
model/descriptor[se_a_tpe]/axis_neuron (Argument)
model/descriptor[se_atten]/axis_neuron (Argument)
model/descriptor[se_e2_a]/axis_neuron (Argument)
axis_rule:
model/descriptor[loc_frame]/axis_rule (Argument)
B
batch_size:
training/training_data/batch_size (Argument)
training/validation_data/batch_size (Argument)
bin2hex() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
bin2hex_str() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
build() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEbd method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeAEfLower method)
(deepmd.descriptor.DescrptSeAMask method)
(deepmd.descriptor.DescrptSeAtten method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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_a_mask.DescrptSeAMask method)
(deepmd.descriptor.se_atten.DescrptSeAtten method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
(deepmd.fit.GlobalPolarFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.PolarFittingSeA method)
(deepmd.loss.ener.EnerDipoleLoss method)
(deepmd.loss.ener.EnerStdLoss method)
(deepmd.loss.EnerDipoleLoss method)
(deepmd.loss.EnerStdLoss method)
(deepmd.loss.loss.Loss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.loss.TensorLoss method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.EnerModel method)
(deepmd.model.model.Model method)
(deepmd.model.multi.MultiModel method)
(deepmd.model.MultiModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.train.trainer.DPTrainer method)
(deepmd.utils.learning_rate.LearningRateExp method)
(deepmd.utils.LearningRateExp method)
(deepmd.utils.tabulate.DPTabulate method)
(deepmd.utils.type_embed.TypeEmbedNet method)
build_davg_dstd() (in module deepmd.nvnmd.descriptor.se_a)
build_descrpt() (deepmd.model.model.Model method)
build_fv_graph() (deepmd.DipoleChargeModifier method)
(deepmd.infer.data_modifier.DipoleChargeModifier method)
(deepmd.infer.DipoleChargeModifier method)
build_grad() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
build_map() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
build_map_coef() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
build_op_descriptor() (in module deepmd.nvnmd.descriptor.se_a)
build_s2g() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
build_s2g_grad() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
build_type_exclude_mask() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptSeAtten method)
(deepmd.descriptor.se_atten.DescrptSeAtten method)
build_u2s() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
build_u2s_grad() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
byte2hex() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode 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)
change_energy_bias() (deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
check_batch_size() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
check_dec() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
check_switch_range() (in module deepmd.nvnmd.descriptor.se_a)
check_test_size() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
choice() (in module deepmd.utils.random)
clear_session() (in module deepmd.common)
compress() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.compress)
compress:
model/compress (Argument)
compute_energy_shift() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
compute_input_stats() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeAEfLower method)
(deepmd.descriptor.DescrptSeAMask method)
(deepmd.descriptor.DescrptSeAtten method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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_a_mask.DescrptSeAMask method)
(deepmd.descriptor.se_atten.DescrptSeAtten method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.PolarFittingSeA method)
compute_output_stats() (deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
compute_prec:
training/mixed_precision/compute_prec (Argument)
config() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.config)
config_file:
nvnmd/config_file (Argument)
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)
convert_to_21() (in module deepmd.utils.convert)
copy_flt_nvnmd() (in module deepmd.env.op_module)
CopyFltNvnmd() (in module deepmd.env.op_module)
create_file_path() (deepmd.nvnmd.utils.fio.Fio method)
D
data_bias_nsample:
model/data_bias_nsample (Argument)
data_dict:
training/data_dict (Argument)
data_stat() (deepmd.model.ener.EnerModel method)
(deepmd.model.EnerModel method)
(deepmd.model.multi.MultiModel method)
(deepmd.model.MultiModel method)
(deepmd.model.tensor.TensorModel method)
data_stat_nbatch:
model/data_stat_nbatch (Argument)
data_stat_protect:
model/data_stat_protect (Argument)
dec2bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
decay_steps:
learning_rate[exp]/decay_steps (Argument)
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_a_mask
module
deepmd.descriptor.se_atten
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.env.op_grads_module
module
deepmd.env.op_module
module
deepmd.fit
module
deepmd.fit.dipole
module
deepmd.fit.ener
module
deepmd.fit.fitting
module
deepmd.fit.polar
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.multi
module
deepmd.model.tensor
module
deepmd.nvnmd
module
deepmd.nvnmd.data
module
deepmd.nvnmd.data.data
module
deepmd.nvnmd.descriptor
module
deepmd.nvnmd.descriptor.se_a
module
deepmd.nvnmd.entrypoints
module
deepmd.nvnmd.entrypoints.freeze
module
deepmd.nvnmd.entrypoints.mapt
module
deepmd.nvnmd.entrypoints.train
module
deepmd.nvnmd.entrypoints.wrap
module
deepmd.nvnmd.fit
module
deepmd.nvnmd.fit.ener
module
deepmd.nvnmd.utils
module
deepmd.nvnmd.utils.argcheck
module
deepmd.nvnmd.utils.config
module
deepmd.nvnmd.utils.encode
module
deepmd.nvnmd.utils.fio
module
deepmd.nvnmd.utils.network
module
deepmd.nvnmd.utils.op
module
deepmd.nvnmd.utils.weight
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.finetune
module
deepmd.utils.graph
module
deepmd.utils.learning_rate
module
deepmd.utils.multi_init
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::convert_pbtxt_to_pb (C++ function)
deepmd::deepmd_exception (C++ struct)
,
[1]
deepmd::DeepPot (C++ class)
deepmd::DeepPot::compute (C++ function)
,
[1]
,
[2]
,
[3]
deepmd::DeepPot::compute_mixed_type (C++ function)
,
[1]
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]
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::DeepTensor::~DeepTensor (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::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::print_summary (C++ function)
deepmd::read_file_to_string (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_dtype (C++ function)
deepmd::session_get_scalar (C++ function)
deepmd::session_get_vector (C++ function)
deepmd::session_input_tensors (C++ function)
,
[1]
deepmd::session_input_tensors_mixed_type (C++ function)
deepmd::STRINGTYPE (C++ type)
deepmd::tf_exception (C++ struct)
deepmd::tf_exception::tf_exception (C++ function)
,
[1]
DeepmdData (class in deepmd.utils)
(class in deepmd.utils.data)
DeepmdDataSystem (class in deepmd.utils)
(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)
(class in deepmd.descriptor.descriptor)
descriptor:
model/descriptor (Argument)
Descrpt() (in module deepmd.env.op_module)
descrpt() (in module deepmd.env.op_module)
descrpt2r4() (in module deepmd.nvnmd.descriptor.se_a)
descrpt_hybrid_args() (in module deepmd.utils.argcheck)
descrpt_local_frame_args() (in module deepmd.utils.argcheck)
descrpt_norot() (in module deepmd.env.op_module)
descrpt_se_a() (in module deepmd.env.op_module)
descrpt_se_a_args() (in module deepmd.utils.argcheck)
descrpt_se_a_ef() (in module deepmd.env.op_module)
descrpt_se_a_ef_para() (in module deepmd.env.op_module)
descrpt_se_a_ef_vert() (in module deepmd.env.op_module)
descrpt_se_a_mask() (in module deepmd.env.op_module)
descrpt_se_a_mask_args() (in module deepmd.utils.argcheck)
descrpt_se_a_tpe_args() (in module deepmd.utils.argcheck)
descrpt_se_atten_args() (in module deepmd.utils.argcheck)
descrpt_se_r() (in module deepmd.env.op_module)
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)
(class in deepmd.descriptor.hybrid)
DescrptLocFrame (class in deepmd.descriptor)
(class in deepmd.descriptor.loc_frame)
DescrptNorot() (in module deepmd.env.op_module)
DescrptSe (class in deepmd.descriptor.se)
DescrptSeA (class in deepmd.descriptor)
(class in deepmd.descriptor.se_a)
DescrptSeA() (in module deepmd.env.op_module)
DescrptSeAEbd (class in deepmd.descriptor)
(class in deepmd.descriptor.se_a_ebd)
DescrptSeAEf (class in deepmd.descriptor)
(class in deepmd.descriptor.se_a_ef)
DescrptSeAEf() (in module deepmd.env.op_module)
DescrptSeAEfLower (class in deepmd.descriptor)
(class in deepmd.descriptor.se_a_ef)
DescrptSeAEfPara() (in module deepmd.env.op_module)
DescrptSeAEfVert() (in module deepmd.env.op_module)
DescrptSeAMask (class in deepmd.descriptor)
(class in deepmd.descriptor.se_a_mask)
DescrptSeAMask() (in module deepmd.env.op_module)
DescrptSeAtten (class in deepmd.descriptor)
(class in deepmd.descriptor.se_atten)
DescrptSeR (class in deepmd.descriptor)
(class in deepmd.descriptor.se_r)
DescrptSeR() (in module deepmd.env.op_module)
DescrptSeT (class in deepmd.descriptor)
(class in deepmd.descriptor.se_t)
detect_model_version() (in module deepmd.utils.convert)
DipoleChargeModifier (class in deepmd)
(class in deepmd.infer)
(class in deepmd.infer.data_modifier)
DipoleFittingSeA (class in deepmd.fit)
(class in deepmd.fit.dipole)
DipoleModel (class in deepmd.model)
(class in deepmd.model.tensor)
disp_file:
training/disp_file (Argument)
disp_freq:
training/disp_freq (Argument)
disp_message() (deepmd.nvnmd.utils.config.NvnmdConfig method)
disp_training:
training/disp_training (Argument)
doc_train_input() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.doc)
dotmul_flt_nvnmd() (in module deepmd.env.op_module)
DotmulFltNvnmd() (in module deepmd.env.op_module)
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:
nvnmd/enable (Argument)
enable_atom_ener_coeff:
loss[ener]/enable_atom_ener_coeff (Argument)
enable_compression() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
enable_mixed_precision() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
(deepmd.fit.GlobalPolarFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.PolarFittingSeA method)
enable_profiler:
training/enable_profiler (Argument)
Encode (class in deepmd.nvnmd.utils)
(class in deepmd.nvnmd.utils.encode)
EnerDipoleLoss (class in deepmd.loss)
(class in deepmd.loss.ener)
EnerFitting (class in deepmd.fit)
(class in deepmd.fit.ener)
EnerModel (class in deepmd.model)
(class in deepmd.model.ener)
EnerStdLoss (class in deepmd.loss)
(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.EnerDipoleLoss method)
(deepmd.loss.EnerStdLoss method)
(deepmd.loss.loss.Loss method)
(deepmd.loss.tensor.TensorLoss method)
(deepmd.loss.TensorLoss method)
eval_descriptor() (deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.DeepPot method)
eval_full() (deepmd.infer.deep_tensor.DeepTensor method)
eval_single_list() (deepmd.train.trainer.DPTrainer static method)
eval_typeebd() (deepmd.DeepEval method)
(deepmd.infer.deep_eval.DeepEval method)
(deepmd.infer.DeepEval method)
ewald_beta:
model/modifier[dipole_charge]/ewald_beta (Argument)
ewald_h:
model/modifier[dipole_charge]/ewald_h (Argument)
ewald_recp() (in module deepmd.env.op_module)
EwaldRecp (class in deepmd.infer)
(class in deepmd.infer.ewald_recp)
EwaldRecp() (in module deepmd.env.op_module)
exclude_types:
model/descriptor[se_a_mask]/exclude_types (Argument)
model/descriptor[se_a_tpe]/exclude_types (Argument)
model/descriptor[se_atten]/exclude_types (Argument)
model/descriptor[se_e2_a]/exclude_types (Argument)
model/descriptor[se_e2_r]/exclude_types (Argument)
execute() (deepmd.utils.batch_size.AutoBatchSize method)
execute_all() (deepmd.utils.batch_size.AutoBatchSize method)
exits() (deepmd.nvnmd.utils.fio.Fio method)
expand_sys_str() (in module deepmd.common)
extend_bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
extend_hex() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
extend_list() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
F
filter_GR2D() (in module deepmd.nvnmd.descriptor.se_a)
filter_lower_R42GR() (in module deepmd.nvnmd.descriptor.se_a)
filter_tensorVariableList() (in module deepmd.nvnmd.entrypoints.freeze)
find_max_expo() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
Fio (class in deepmd.nvnmd.utils.fio)
FioBin (class in deepmd.nvnmd.utils)
(class in deepmd.nvnmd.utils.fio)
FioDic (class in deepmd.nvnmd.utils)
(class in deepmd.nvnmd.utils.fio)
FioJsonDic (class in deepmd.nvnmd.utils.fio)
FioNpyDic (class in deepmd.nvnmd.utils.fio)
FioTxt (class in deepmd.nvnmd.utils)
(class in deepmd.nvnmd.utils.fio)
fit_diag:
model/fitting_net[polar]/fit_diag (Argument)
Fitting (class in deepmd.fit.fitting)
fitting_dipole() (in module deepmd.utils.argcheck)
fitting_ener() (in module deepmd.utils.argcheck)
fitting_net:
model/fitting_net (Argument)
fitting_net_dict:
model/fitting_net_dict (Argument)
fitting_polar() (in module deepmd.utils.argcheck)
fitting_variant_type_args() (in module deepmd.utils.argcheck)
fitting_weight:
training/fitting_weight (Argument)
flt2bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
flt2bin_one() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
flt_nvnmd() (in module deepmd.env.op_module)
FltNvnmd() (in module deepmd.env.op_module)
freeze() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.freeze)
G
gelu() (in module deepmd.common)
Gelu() (in module deepmd.env.op_module)
gelu() (in module deepmd.env.op_module)
gelu_custom() (in module deepmd.env.op_module)
gelu_grad() (in module deepmd.env.op_module)
gelu_grad_custom() (in module deepmd.env.op_module)
gelu_grad_grad() (in module deepmd.env.op_module)
gelu_grad_grad_custom() (in module deepmd.env.op_module)
gelu_tf() (in module deepmd.common)
GeluCustom() (in module deepmd.env.op_module)
GeluGrad() (in module deepmd.env.op_module)
GeluGradCustom() (in module deepmd.env.op_module)
GeluGradGrad() (in module deepmd.env.op_module)
GeluGradGradCustom() (in module deepmd.env.op_module)
gen_args() (in module deepmd.utils.argcheck)
gen_doc() (in module deepmd.utils.argcheck)
gen_json() (in module deepmd.utils.argcheck)
generate() (deepmd.utils.parallel_op.ParallelOp method)
get() (deepmd.nvnmd.utils.fio.FioDic method)
(deepmd.nvnmd.utils.FioDic method)
(deepmd.utils.pair_tab.PairTab method)
(deepmd.utils.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)
(deepmd.utils.DeepmdData method)
get_attention_layer_nodes_from_graph_def() (in module deepmd.utils.graph)
get_attention_layer_variables_from_graph_def() (in module deepmd.utils.graph)
get_batch() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
get_batch_mixed() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_batch_size() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_batch_standard() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_constant_initializer() (in module deepmd.nvnmd.utils.weight)
get_data_dict() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
get_deepmd_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig 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 method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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 method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
get_dscp_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig 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_evaluation_results() (deepmd.train.trainer.DPTrainer method)
get_feed_dict() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.train.trainer.DPTrainer method)
get_file_list() (deepmd.nvnmd.utils.fio.Fio method)
get_filter_weight() (in module deepmd.nvnmd.utils)
(in module deepmd.nvnmd.utils.weight)
get_fitn_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig method)
get_fitnet_weight() (in module deepmd.nvnmd.utils)
(in module deepmd.nvnmd.utils.weight)
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_learning_rate_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig method)
get_ll() (in module deepmd.entrypoints.main)
get_loss_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig method)
get_model_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig method)
get_natoms() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
get_natoms_vec() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
get_nbatches() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_nlist() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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_nlist_i() (deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
get_normalize() (in module deepmd.nvnmd.utils.weight)
get_np_precision() (in module deepmd.common)
get_nsystems() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_ntypes() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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.EnerModel method)
(deepmd.model.multi.MultiModel method)
(deepmd.model.MultiModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
get_numb_aparam() (deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
get_numb_batch() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
get_numb_fparam() (deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
get_numb_set() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
get_nvnmd_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig method)
get_out_size() (deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.DipoleFittingSeA method)
(deepmd.fit.GlobalPolarFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.PolarFittingSeA method)
(deepmd.model.tensor.TensorModel method)
get_pattern_nodes_from_graph_def() (in module deepmd.utils.graph)
get_plugin() (deepmd.utils.Plugin method)
(deepmd.utils.plugin.Plugin method)
get_precision() (in module deepmd.common)
get_rcut() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeAMask method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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_mask.DescrptSeAMask 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.EnerModel method)
(deepmd.model.multi.MultiModel method)
(deepmd.model.MultiModel 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.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_a_ef.DescrptSeAEf method)
get_s_range() (deepmd.nvnmd.utils.config.NvnmdConfig method)
get_sel_type() (deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.DipoleFittingSeA method)
(deepmd.fit.GlobalPolarFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.PolarFittingSeA method)
(deepmd.infer.deep_pot.DeepPot method)
(deepmd.infer.deep_tensor.DeepTensor method)
(deepmd.infer.DeepPot method)
(deepmd.model.tensor.TensorModel method)
get_sess() (in module deepmd.nvnmd.utils.network)
get_stat() (deepmd.utils.neighbor_stat.NeighborStat method)
get_sys() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_sys_ntest() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
get_sys_numb_batch() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.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 method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se.DescrptSe method)
get_test() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
get_training_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig 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.EnerModel method)
(deepmd.model.multi.MultiModel method)
(deepmd.model.MultiModel method)
(deepmd.model.tensor.TensorModel method)
(deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
get_weight() (in module deepmd.nvnmd.utils.weight)
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)
(class in deepmd.fit.polar)
GlobalPolarModel (class in deepmd.model)
(class in deepmd.model.tensor)
gpus (deepmd.train.run_options.RunOptions attribute)
GraphTooLargeError
GraphWithoutTensorError
H
hex2bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
hex2bin_str() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
I
implemented_properties (deepmd.calculator.DP attribute)
import_ops() (in module deepmd.op)
init_ctrl() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_dpin() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_dscp() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_fitn() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_from_config() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_from_deepmd_input() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_from_jdata() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_nbit() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_net_size() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_size() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_train_mode() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_value() (deepmd.nvnmd.utils.config.NvnmdConfig method)
init_variables() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAtten method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.loc_frame.DescrptLocFrame method)
(deepmd.descriptor.se.DescrptSe method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_atten.DescrptSeAtten method)
(deepmd.fit.dipole.DipoleFittingSeA method)
(deepmd.fit.DipoleFittingSeA method)
(deepmd.fit.ener.EnerFitting method)
(deepmd.fit.EnerFitting method)
(deepmd.fit.fitting.Fitting method)
(deepmd.fit.GlobalPolarFittingSeA method)
(deepmd.fit.polar.GlobalPolarFittingSeA method)
(deepmd.fit.polar.PolarFittingSeA method)
(deepmd.fit.PolarFittingSeA method)
(deepmd.model.ener.EnerModel method)
(deepmd.model.EnerModel method)
(deepmd.model.model.Model method)
(deepmd.model.multi.MultiModel method)
(deepmd.model.MultiModel 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.nvnmd.utils.fio.Fio method)
(deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
is_path() (deepmd.nvnmd.utils.fio.Fio method)
J
j_loader() (in module deepmd.common)
j_must_have() (in module deepmd.common)
L
layer_name:
model/fitting_net[ener]/layer_name (Argument)
learning_rate (Argument)
learning_rate:
learning_rate/scale_by_worker (Argument)
scale_by_worker:
learning_rate/type (Argument)
type:
learning_rate:
learning_rate (Argument)
learning_rate[exp]/decay_steps (Argument)
decay_steps:
learning_rate[exp]/start_lr (Argument)
start_lr:
learning_rate[exp]/stop_lr (Argument)
stop_lr:
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)
(class in deepmd.utils.learning_rate)
limit_pref() (in module deepmd.utils.argcheck)
limit_pref_ae:
loss[ener]/limit_pref_ae (Argument)
limit_pref_e:
loss[ener]/limit_pref_e (Argument)
limit_pref_f:
loss[ener]/limit_pref_f (Argument)
limit_pref_pf:
loss[ener]/limit_pref_pf (Argument)
limit_pref_v:
loss[ener]/limit_pref_v (Argument)
list:
model/descriptor[hybrid]/list (Argument)
list_to_doc() (in module deepmd.utils.argcheck)
load() (deepmd.nvnmd.utils.fio.FioBin method)
(deepmd.nvnmd.utils.fio.FioDic method)
(deepmd.nvnmd.utils.fio.FioJsonDic method)
(deepmd.nvnmd.utils.fio.FioNpyDic method)
(deepmd.nvnmd.utils.fio.FioTxt method)
(deepmd.nvnmd.utils.FioBin method)
(deepmd.nvnmd.utils.FioDic method)
(deepmd.nvnmd.utils.FioTxt 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_txt() (deepmd.utils.path.DPH5Path method)
(deepmd.utils.path.DPOSPath method)
(deepmd.utils.path.DPPath method)
loss (Argument)
loss:
Loss (class in deepmd.loss.loss)
loss/type (Argument)
type:
loss:
loss (Argument)
loss[ener]/enable_atom_ener_coeff (Argument)
enable_atom_ener_coeff:
loss[ener]/limit_pref_ae (Argument)
limit_pref_ae:
loss[ener]/limit_pref_e (Argument)
limit_pref_e:
loss[ener]/limit_pref_f (Argument)
limit_pref_f:
loss[ener]/limit_pref_pf (Argument)
limit_pref_pf:
loss[ener]/limit_pref_v (Argument)
limit_pref_v:
loss[ener]/relative_f (Argument)
relative_f:
loss[ener]/start_pref_ae (Argument)
start_pref_ae:
loss[ener]/start_pref_e (Argument)
start_pref_e:
loss[ener]/start_pref_f (Argument)
start_pref_f:
loss[ener]/start_pref_pf (Argument)
start_pref_pf:
loss[ener]/start_pref_v (Argument)
start_pref_v:
loss[tensor]/pref (Argument)
pref:
loss[tensor]/pref_atomic (Argument)
pref_atomic:
loss_args() (in module deepmd.utils.argcheck)
loss_dict (Argument)
loss_dict:
loss_dict:
loss_dict (Argument)
loss_dict_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)
map_aparam() (in module deepmd.env.op_module)
map_file:
nvnmd/map_file (Argument)
map_flt_nvnmd() (in module deepmd.env.op_module)
map_nvnmd() (in module deepmd.nvnmd.utils)
(in module deepmd.nvnmd.utils.op)
MapAparam() (in module deepmd.env.op_module)
MapFltNvnmd() (in module deepmd.env.op_module)
mapping() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
mapping2() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
mapt() (in module deepmd.nvnmd.entrypoints.mapt)
MapTable (class in deepmd.nvnmd.entrypoints)
(class in deepmd.nvnmd.entrypoints.mapt)
matmul2_qq() (in module deepmd.nvnmd.utils.network)
matmul3_qq() (in module deepmd.nvnmd.utils.network)
matmul_fitnet_nvnmd() (in module deepmd.env.op_module)
matmul_flt2fix_nvnmd() (in module deepmd.env.op_module)
matmul_flt_nvnmd() (in module deepmd.env.op_module)
MatmulFitnetNvnmd() (in module deepmd.env.op_module)
MatmulFlt2fixNvnmd() (in module deepmd.env.op_module)
MatmulFltNvnmd() (in module deepmd.env.op_module)
merge_bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
merge_input_stats() (deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se_a.DescrptSeA method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
merge_sys_stat() (in module deepmd.model.model_stat)
min_nbor_dist:
model/compress[se_e2_a]/min_nbor_dist (Argument)
mixed_precision:
training/mixed_precision (Argument)
mixed_precision_args() (in module deepmd.utils.argcheck)
mkdir() (deepmd.nvnmd.utils.fio.Fio method)
model (Argument)
model:
Model (class in deepmd.model.model)
model/compress (Argument)
compress:
model/compress/type (Argument)
type:
model/compress[se_e2_a]/min_nbor_dist (Argument)
min_nbor_dist:
model/compress[se_e2_a]/model_file (Argument)
model_file:
model/compress[se_e2_a]/table_config (Argument)
table_config:
model/data_bias_nsample (Argument)
data_bias_nsample:
model/data_stat_nbatch (Argument)
data_stat_nbatch:
model/data_stat_protect (Argument)
data_stat_protect:
model/descriptor (Argument)
descriptor:
model/descriptor/type (Argument)
type:
model/descriptor[hybrid]/list (Argument)
list:
model/descriptor[loc_frame]/axis_rule (Argument)
axis_rule:
model/descriptor[loc_frame]/rcut (Argument)
rcut:
model/descriptor[loc_frame]/sel_a (Argument)
sel_a:
model/descriptor[loc_frame]/sel_r (Argument)
sel_r:
model/descriptor[se_a_mask]/activation_function (Argument)
activation_function:
model/descriptor[se_a_mask]/axis_neuron (Argument)
axis_neuron:
model/descriptor[se_a_mask]/exclude_types (Argument)
exclude_types:
model/descriptor[se_a_mask]/neuron (Argument)
neuron:
model/descriptor[se_a_mask]/precision (Argument)
precision:
model/descriptor[se_a_mask]/resnet_dt (Argument)
resnet_dt:
model/descriptor[se_a_mask]/seed (Argument)
seed:
model/descriptor[se_a_mask]/sel (Argument)
sel:
model/descriptor[se_a_mask]/trainable (Argument)
trainable:
model/descriptor[se_a_mask]/type_one_side (Argument)
type_one_side:
model/descriptor[se_a_tpe]/activation_function (Argument)
activation_function:
model/descriptor[se_a_tpe]/axis_neuron (Argument)
axis_neuron:
model/descriptor[se_a_tpe]/exclude_types (Argument)
exclude_types:
model/descriptor[se_a_tpe]/neuron (Argument)
neuron:
model/descriptor[se_a_tpe]/numb_aparam (Argument)
numb_aparam:
model/descriptor[se_a_tpe]/precision (Argument)
precision:
model/descriptor[se_a_tpe]/rcut (Argument)
rcut:
model/descriptor[se_a_tpe]/rcut_smth (Argument)
rcut_smth:
model/descriptor[se_a_tpe]/resnet_dt (Argument)
resnet_dt:
model/descriptor[se_a_tpe]/seed (Argument)
seed:
model/descriptor[se_a_tpe]/sel (Argument)
sel:
model/descriptor[se_a_tpe]/set_davg_zero (Argument)
set_davg_zero:
model/descriptor[se_a_tpe]/trainable (Argument)
trainable:
model/descriptor[se_a_tpe]/type_nchanl (Argument)
type_nchanl:
model/descriptor[se_a_tpe]/type_nlayer (Argument)
type_nlayer:
model/descriptor[se_a_tpe]/type_one_side (Argument)
type_one_side:
model/descriptor[se_atten]/activation_function (Argument)
activation_function:
model/descriptor[se_atten]/attn (Argument)
attn:
model/descriptor[se_atten]/attn_dotr (Argument)
attn_dotr:
model/descriptor[se_atten]/attn_layer (Argument)
attn_layer:
model/descriptor[se_atten]/attn_mask (Argument)
attn_mask:
model/descriptor[se_atten]/axis_neuron (Argument)
axis_neuron:
model/descriptor[se_atten]/exclude_types (Argument)
exclude_types:
model/descriptor[se_atten]/neuron (Argument)
neuron:
model/descriptor[se_atten]/precision (Argument)
precision:
model/descriptor[se_atten]/rcut (Argument)
rcut:
model/descriptor[se_atten]/rcut_smth (Argument)
rcut_smth:
model/descriptor[se_atten]/resnet_dt (Argument)
resnet_dt:
model/descriptor[se_atten]/seed (Argument)
seed:
model/descriptor[se_atten]/sel (Argument)
sel:
model/descriptor[se_atten]/set_davg_zero (Argument)
set_davg_zero:
model/descriptor[se_atten]/trainable (Argument)
trainable:
model/descriptor[se_atten]/type_one_side (Argument)
type_one_side:
model/descriptor[se_e2_a]/activation_function (Argument)
activation_function:
model/descriptor[se_e2_a]/axis_neuron (Argument)
axis_neuron:
model/descriptor[se_e2_a]/exclude_types (Argument)
exclude_types:
model/descriptor[se_e2_a]/neuron (Argument)
neuron:
model/descriptor[se_e2_a]/precision (Argument)
precision:
model/descriptor[se_e2_a]/rcut (Argument)
rcut:
model/descriptor[se_e2_a]/rcut_smth (Argument)
rcut_smth:
model/descriptor[se_e2_a]/resnet_dt (Argument)
resnet_dt:
model/descriptor[se_e2_a]/seed (Argument)
seed:
model/descriptor[se_e2_a]/sel (Argument)
sel:
model/descriptor[se_e2_a]/set_davg_zero (Argument)
set_davg_zero:
model/descriptor[se_e2_a]/trainable (Argument)
trainable:
model/descriptor[se_e2_a]/type_one_side (Argument)
type_one_side:
model/descriptor[se_e2_r]/activation_function (Argument)
activation_function:
model/descriptor[se_e2_r]/exclude_types (Argument)
exclude_types:
model/descriptor[se_e2_r]/neuron (Argument)
neuron:
model/descriptor[se_e2_r]/precision (Argument)
precision:
model/descriptor[se_e2_r]/rcut (Argument)
rcut:
model/descriptor[se_e2_r]/rcut_smth (Argument)
rcut_smth:
model/descriptor[se_e2_r]/resnet_dt (Argument)
resnet_dt:
model/descriptor[se_e2_r]/seed (Argument)
seed:
model/descriptor[se_e2_r]/sel (Argument)
sel:
model/descriptor[se_e2_r]/set_davg_zero (Argument)
set_davg_zero:
model/descriptor[se_e2_r]/trainable (Argument)
trainable:
model/descriptor[se_e2_r]/type_one_side (Argument)
type_one_side:
model/descriptor[se_e3]/activation_function (Argument)
activation_function:
model/descriptor[se_e3]/neuron (Argument)
neuron:
model/descriptor[se_e3]/precision (Argument)
precision:
model/descriptor[se_e3]/rcut (Argument)
rcut:
model/descriptor[se_e3]/rcut_smth (Argument)
rcut_smth:
model/descriptor[se_e3]/resnet_dt (Argument)
resnet_dt:
model/descriptor[se_e3]/seed (Argument)
seed:
model/descriptor[se_e3]/sel (Argument)
sel:
model/descriptor[se_e3]/set_davg_zero (Argument)
set_davg_zero:
model/descriptor[se_e3]/trainable (Argument)
trainable:
model/fitting_net (Argument)
fitting_net:
model/fitting_net/type (Argument)
type:
model/fitting_net[dipole]/activation_function (Argument)
activation_function:
model/fitting_net[dipole]/neuron (Argument)
neuron:
model/fitting_net[dipole]/precision (Argument)
precision:
model/fitting_net[dipole]/resnet_dt (Argument)
resnet_dt:
model/fitting_net[dipole]/seed (Argument)
seed:
model/fitting_net[dipole]/sel_type (Argument)
sel_type:
model/fitting_net[ener]/activation_function (Argument)
activation_function:
model/fitting_net[ener]/atom_ener (Argument)
atom_ener:
model/fitting_net[ener]/layer_name (Argument)
layer_name:
model/fitting_net[ener]/neuron (Argument)
neuron:
model/fitting_net[ener]/numb_aparam (Argument)
numb_aparam:
model/fitting_net[ener]/numb_fparam (Argument)
numb_fparam:
model/fitting_net[ener]/precision (Argument)
precision:
model/fitting_net[ener]/rcond (Argument)
rcond:
model/fitting_net[ener]/resnet_dt (Argument)
resnet_dt:
model/fitting_net[ener]/seed (Argument)
seed:
model/fitting_net[ener]/trainable (Argument)
trainable:
model/fitting_net[ener]/use_aparam_as_mask (Argument)
use_aparam_as_mask:
model/fitting_net[polar]/activation_function (Argument)
activation_function:
model/fitting_net[polar]/fit_diag (Argument)
fit_diag:
model/fitting_net[polar]/neuron (Argument)
neuron:
model/fitting_net[polar]/precision (Argument)
precision:
model/fitting_net[polar]/resnet_dt (Argument)
resnet_dt:
model/fitting_net[polar]/scale (Argument)
scale:
model/fitting_net[polar]/seed (Argument)
seed:
model/fitting_net[polar]/sel_type (Argument)
sel_type:
model/fitting_net[polar]/shift_diag (Argument)
shift_diag:
model/fitting_net_dict (Argument)
fitting_net_dict:
model/modifier (Argument)
modifier:
model/modifier/type (Argument)
type:
model/modifier[dipole_charge]/ewald_beta (Argument)
ewald_beta:
model/modifier[dipole_charge]/ewald_h (Argument)
ewald_h:
model/modifier[dipole_charge]/model_charge_map (Argument)
model_charge_map:
model/modifier[dipole_charge]/model_name (Argument)
model_name:
model/modifier[dipole_charge]/sys_charge_map (Argument)
sys_charge_map:
model/smin_alpha (Argument)
smin_alpha:
model/sw_rmax (Argument)
sw_rmax:
model/sw_rmin (Argument)
sw_rmin:
model/type_embedding (Argument)
type_embedding:
model/type_embedding/activation_function (Argument)
activation_function:
model/type_embedding/neuron (Argument)
neuron:
model/type_embedding/precision (Argument)
precision:
model/type_embedding/resnet_dt (Argument)
resnet_dt:
model/type_embedding/seed (Argument)
seed:
model/type_embedding/trainable (Argument)
trainable:
model/type_map (Argument)
type_map:
model/use_srtab (Argument)
use_srtab:
model:
model (Argument)
model_args() (in module deepmd.utils.argcheck)
model_charge_map:
model/modifier[dipole_charge]/model_charge_map (Argument)
model_compression() (in module deepmd.utils.argcheck)
model_compression_type_args() (in module deepmd.utils.argcheck)
model_file:
model/compress[se_e2_a]/model_file (Argument)
model_name:
model/modifier[dipole_charge]/model_name (Argument)
model_type (deepmd.DeepEval property)
(deepmd.infer.deep_eval.DeepEval property)
(deepmd.infer.DeepEval property)
(deepmd.model.ener.EnerModel attribute)
(deepmd.model.EnerModel attribute)
(deepmd.model.multi.MultiModel attribute)
(deepmd.model.MultiModel attribute)
model_version (deepmd.DeepEval property)
(deepmd.infer.deep_eval.DeepEval property)
(deepmd.infer.DeepEval property)
modifier:
model/modifier (Argument)
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_a_mask
deepmd.descriptor.se_atten
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.env.op_grads_module
deepmd.env.op_module
deepmd.fit
deepmd.fit.dipole
deepmd.fit.ener
deepmd.fit.fitting
deepmd.fit.polar
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.multi
deepmd.model.tensor
deepmd.nvnmd
deepmd.nvnmd.data
deepmd.nvnmd.data.data
deepmd.nvnmd.descriptor
deepmd.nvnmd.descriptor.se_a
deepmd.nvnmd.entrypoints
deepmd.nvnmd.entrypoints.freeze
deepmd.nvnmd.entrypoints.mapt
deepmd.nvnmd.entrypoints.train
deepmd.nvnmd.entrypoints.wrap
deepmd.nvnmd.fit
deepmd.nvnmd.fit.ener
deepmd.nvnmd.utils
deepmd.nvnmd.utils.argcheck
deepmd.nvnmd.utils.config
deepmd.nvnmd.utils.encode
deepmd.nvnmd.utils.fio
deepmd.nvnmd.utils.network
deepmd.nvnmd.utils.op
deepmd.nvnmd.utils.weight
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.finetune
deepmd.utils.graph
deepmd.utils.learning_rate
deepmd.utils.multi_init
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
mul_flt_nvnmd() (in module deepmd.env.op_module)
MulFltNvnmd() (in module deepmd.env.op_module)
MultiModel (class in deepmd.model)
(class in deepmd.model.multi)
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)
(in module deepmd.env.op_module)
NeighborStat (class in deepmd.utils.neighbor_stat)
NeighborStat() (in module deepmd.env.op_module)
net_size:
nvnmd/net_size (Argument)
neuron:
model/descriptor[se_a_mask]/neuron (Argument)
model/descriptor[se_a_tpe]/neuron (Argument)
model/descriptor[se_atten]/neuron (Argument)
model/descriptor[se_e2_a]/neuron (Argument)
model/descriptor[se_e2_r]/neuron (Argument)
model/descriptor[se_e3]/neuron (Argument)
model/fitting_net[dipole]/neuron (Argument)
model/fitting_net[ener]/neuron (Argument)
model/fitting_net[polar]/neuron (Argument)
model/type_embedding/neuron (Argument)
nodelist (deepmd.train.run_options.RunOptions attribute)
nodename (deepmd.train.run_options.RunOptions attribute)
norm_expo() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
normalize() (in module deepmd.utils.argcheck)
normalize_data_dict() (in module deepmd.utils.argcheck)
normalize_fitting_net_dict() (in module deepmd.utils.argcheck)
normalize_fitting_weight() (in module deepmd.utils.argcheck)
normalize_hybrid_list() (in module deepmd.utils.argcheck)
normalize_loss_dict() (in module deepmd.utils.argcheck)
normalize_multi_task() (in module deepmd.utils.argcheck)
normalized_input() (in module deepmd.nvnmd.entrypoints.train)
normalized_input_qnn() (in module deepmd.nvnmd.entrypoints.train)
numb_aparam:
model/descriptor[se_a_tpe]/numb_aparam (Argument)
model/fitting_net[ener]/numb_aparam (Argument)
numb_btch:
training/validation_data/numb_btch (Argument)
numb_fparam:
model/fitting_net[ener]/numb_fparam (Argument)
numb_steps:
training/numb_steps (Argument)
nvnmd (Argument)
nvnmd:
nvnmd/config_file (Argument)
config_file:
nvnmd/enable (Argument)
enable:
nvnmd/map_file (Argument)
map_file:
nvnmd/net_size (Argument)
net_size:
nvnmd/quantize_descriptor (Argument)
quantize_descriptor:
nvnmd/quantize_fitting_net (Argument)
quantize_fitting_net:
nvnmd/restore_descriptor (Argument)
restore_descriptor:
nvnmd/restore_fitting_net (Argument)
restore_fitting_net:
nvnmd/weight_file (Argument)
weight_file:
nvnmd:
nvnmd (Argument)
nvnmd_args() (in module deepmd.nvnmd.utils)
(in module deepmd.nvnmd.utils.argcheck)
NvnmdConfig (class in deepmd.nvnmd.utils.config)
O
one_layer() (in module deepmd.nvnmd.utils)
(in module deepmd.nvnmd.utils.network)
(in module deepmd.utils.network)
one_layer_nvnmd() (in module deepmd.nvnmd.fit.ener)
one_layer_rand_seed_shift() (in module deepmd.utils.network)
one_layer_wb() (in module deepmd.nvnmd.utils.network)
OutOfMemoryError
output_prec:
training/mixed_precision/output_prec (Argument)
P
pair_tab() (in module deepmd.env.op_module)
PairTab (class in deepmd.utils)
(class in deepmd.utils.pair_tab)
PairTab() (in module deepmd.env.op_module)
parallel_prod_force_se_a() (in module deepmd.env.op_module)
ParallelOp (class in deepmd.utils.parallel_op)
ParallelProdForceSeA() (in module deepmd.env.op_module)
parse_args() (in module deepmd.entrypoints.main)
pass_tensors_from_frz_model() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.hybrid.DescrptHybrid method)
(deepmd.descriptor.se.DescrptSe method)
plot_lines() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
Plugin (class in deepmd.utils)
(class in deepmd.utils.plugin)
PluginVariant (class in deepmd.utils)
(class in deepmd.utils.plugin)
PolarFittingSeA (class in deepmd.fit)
(class in deepmd.fit.polar)
PolarModel (class in deepmd.model)
(class in deepmd.model.tensor)
precision (deepmd.descriptor.se.DescrptSe property)
(deepmd.fit.fitting.Fitting property)
precision:
model/descriptor[se_a_mask]/precision (Argument)
model/descriptor[se_a_tpe]/precision (Argument)
model/descriptor[se_atten]/precision (Argument)
model/descriptor[se_e2_a]/precision (Argument)
model/descriptor[se_e2_r]/precision (Argument)
model/descriptor[se_e3]/precision (Argument)
model/fitting_net[dipole]/precision (Argument)
model/fitting_net[ener]/precision (Argument)
model/fitting_net[polar]/precision (Argument)
model/type_embedding/precision (Argument)
pref:
loss[tensor]/pref (Argument)
pref_atomic:
loss[tensor]/pref_atomic (Argument)
print_header() (deepmd.train.trainer.DPTrainer static method)
print_on_training() (deepmd.train.trainer.DPTrainer static method)
print_resource_summary() (deepmd.train.run_options.RunOptions method)
print_summary() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
prod_env_mat_a() (in module deepmd.env.op_module)
prod_env_mat_a_mix() (in module deepmd.env.op_module)
prod_env_mat_a_nvnmd_quantize() (in module deepmd.env.op_module)
prod_env_mat_r() (in module deepmd.env.op_module)
prod_force() (in module deepmd.env.op_module)
prod_force_grad() (in module deepmd.env.op_grads_module)
prod_force_norot() (in module deepmd.env.op_module)
prod_force_se_a() (in module deepmd.env.op_module)
prod_force_se_a_grad() (in module deepmd.env.op_grads_module)
prod_force_se_a_mask() (in module deepmd.env.op_module)
prod_force_se_a_mask_grad() (in module deepmd.env.op_grads_module)
prod_force_se_r() (in module deepmd.env.op_module)
prod_force_se_r_grad() (in module deepmd.env.op_grads_module)
prod_force_virial() (deepmd.descriptor.Descriptor method)
(deepmd.descriptor.descriptor.Descriptor method)
(deepmd.descriptor.DescrptHybrid method)
(deepmd.descriptor.DescrptLocFrame method)
(deepmd.descriptor.DescrptSeA method)
(deepmd.descriptor.DescrptSeAEf method)
(deepmd.descriptor.DescrptSeAMask method)
(deepmd.descriptor.DescrptSeR method)
(deepmd.descriptor.DescrptSeT 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_mask.DescrptSeAMask method)
(deepmd.descriptor.se_r.DescrptSeR method)
(deepmd.descriptor.se_t.DescrptSeT method)
prod_virial() (in module deepmd.env.op_module)
prod_virial_grad() (in module deepmd.env.op_grads_module)
prod_virial_norot() (in module deepmd.env.op_module)
prod_virial_se_a() (in module deepmd.env.op_module)
prod_virial_se_a_grad() (in module deepmd.env.op_grads_module)
prod_virial_se_r() (in module deepmd.env.op_module)
prod_virial_se_r_grad() (in module deepmd.env.op_grads_module)
ProdEnvMatA() (in module deepmd.env.op_module)
ProdEnvMatAMix() (in module deepmd.env.op_module)
ProdEnvMatANvnmdQuantize() (in module deepmd.env.op_module)
ProdEnvMatR() (in module deepmd.env.op_module)
ProdForce() (in module deepmd.env.op_module)
ProdForceGrad() (in module deepmd.env.op_grads_module)
ProdForceNorot() (in module deepmd.env.op_module)
ProdForceSeA() (in module deepmd.env.op_module)
ProdForceSeAGrad() (in module deepmd.env.op_grads_module)
ProdForceSeAMask() (in module deepmd.env.op_module)
ProdForceSeAMaskGrad() (in module deepmd.env.op_grads_module)
ProdForceSeR() (in module deepmd.env.op_module)
ProdForceSeRGrad() (in module deepmd.env.op_grads_module)
ProdVirial() (in module deepmd.env.op_module)
ProdVirialGrad() (in module deepmd.env.op_grads_module)
ProdVirialNorot() (in module deepmd.env.op_module)
ProdVirialSeA() (in module deepmd.env.op_module)
ProdVirialSeAGrad() (in module deepmd.env.op_grads_module)
ProdVirialSeR() (in module deepmd.env.op_module)
ProdVirialSeRGrad() (in module deepmd.env.op_grads_module)
profiling:
training/profiling (Argument)
profiling_file:
training/profiling_file (Argument)
Q
qc() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
qf() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
(in module deepmd.nvnmd.utils.network)
qr() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
(in module deepmd.nvnmd.utils.network)
quantize_descriptor:
nvnmd/quantize_descriptor (Argument)
quantize_fitting_net:
nvnmd/quantize_fitting_net (Argument)
quantize_nvnmd() (in module deepmd.env.op_module)
QuantizeNvnmd() (in module deepmd.env.op_module)
R
r2s() (in module deepmd.nvnmd.utils.op)
random() (in module deepmd.utils.random)
rcond:
model/fitting_net[ener]/rcond (Argument)
rcut:
model/descriptor[loc_frame]/rcut (Argument)
model/descriptor[se_a_tpe]/rcut (Argument)
model/descriptor[se_atten]/rcut (Argument)
model/descriptor[se_e2_a]/rcut (Argument)
model/descriptor[se_e2_r]/rcut (Argument)
model/descriptor[se_e3]/rcut (Argument)
rcut_smth:
model/descriptor[se_a_tpe]/rcut_smth (Argument)
model/descriptor[se_atten]/rcut_smth (Argument)
model/descriptor[se_e2_a]/rcut_smth (Argument)
model/descriptor[se_e2_r]/rcut_smth (Argument)
model/descriptor[se_e3]/rcut_smth (Argument)
reduce() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdData method)
(deepmd.utils.DeepmdDataSystem method)
register() (deepmd.descriptor.Descriptor static method)
(deepmd.descriptor.descriptor.Descriptor static method)
(deepmd.utils.argcheck.ArgsPlugin method)
(deepmd.utils.Plugin method)
(deepmd.utils.plugin.Plugin method)
reinit() (deepmd.utils.pair_tab.PairTab method)
(deepmd.utils.PairTab method)
relative_f:
loss[ener]/relative_f (Argument)
remove_decay_rate() (in module deepmd.utils.compat)
replace_model_params_with_frz_multi_model() (in module deepmd.utils.multi_init)
replace_model_params_with_pretrained_model() (in module deepmd.utils.finetune)
reset_default_tf_session_config() (in module deepmd.env)
reset_get_batch() (deepmd.utils.data.DeepmdData method)
(deepmd.utils.DeepmdData method)
resnet_dt:
model/descriptor[se_a_mask]/resnet_dt (Argument)
model/descriptor[se_a_tpe]/resnet_dt (Argument)
model/descriptor[se_atten]/resnet_dt (Argument)
model/descriptor[se_e2_a]/resnet_dt (Argument)
model/descriptor[se_e2_r]/resnet_dt (Argument)
model/descriptor[se_e3]/resnet_dt (Argument)
model/fitting_net[dipole]/resnet_dt (Argument)
model/fitting_net[ener]/resnet_dt (Argument)
model/fitting_net[polar]/resnet_dt (Argument)
model/type_embedding/resnet_dt (Argument)
restore_descriptor:
nvnmd/restore_descriptor (Argument)
restore_fitting_net:
nvnmd/restore_fitting_net (Argument)
reverse_bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode 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_s2g() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
run_sess() (in module deepmd.utils.sess)
run_u2s() (deepmd.nvnmd.entrypoints.mapt.MapTable method)
(deepmd.nvnmd.entrypoints.MapTable method)
RunOptions (class in deepmd.train.run_options)
S
safe_cast_tensor() (in module deepmd.common)
save() (deepmd.nvnmd.utils.config.NvnmdConfig method)
(deepmd.nvnmd.utils.fio.FioBin method)
(deepmd.nvnmd.utils.fio.FioDic method)
(deepmd.nvnmd.utils.fio.FioJsonDic method)
(deepmd.nvnmd.utils.fio.FioNpyDic method)
(deepmd.nvnmd.utils.fio.FioTxt method)
(deepmd.nvnmd.utils.FioBin method)
(deepmd.nvnmd.utils.FioDic method)
(deepmd.nvnmd.utils.FioTxt method)
save_checkpoint() (deepmd.train.trainer.DPTrainer method)
save_ckpt:
training/save_ckpt (Argument)
save_compressed() (deepmd.train.trainer.DPTrainer method)
save_freq:
training/save_freq (Argument)
save_weight() (in module deepmd.nvnmd.entrypoints)
(in module deepmd.nvnmd.entrypoints.freeze)
scale:
model/fitting_net[polar]/scale (Argument)
scale_by_worker:
learning_rate/scale_by_worker (Argument)
seed() (in module deepmd.utils.random)
seed:
model/descriptor[se_a_mask]/seed (Argument)
model/descriptor[se_a_tpe]/seed (Argument)
model/descriptor[se_atten]/seed (Argument)
model/descriptor[se_e2_a]/seed (Argument)
model/descriptor[se_e2_r]/seed (Argument)
model/descriptor[se_e3]/seed (Argument)
model/fitting_net[dipole]/seed (Argument)
model/fitting_net[ener]/seed (Argument)
model/fitting_net[polar]/seed (Argument)
model/type_embedding/seed (Argument)
training/seed (Argument)
sel:
model/descriptor[se_a_mask]/sel (Argument)
model/descriptor[se_a_tpe]/sel (Argument)
model/descriptor[se_atten]/sel (Argument)
model/descriptor[se_e2_a]/sel (Argument)
model/descriptor[se_e2_r]/sel (Argument)
model/descriptor[se_e3]/sel (Argument)
sel_a:
model/descriptor[loc_frame]/sel_a (Argument)
sel_r:
model/descriptor[loc_frame]/sel_r (Argument)
sel_type:
model/fitting_net[dipole]/sel_type (Argument)
model/fitting_net[polar]/sel_type (Argument)
select_idx_map() (in module deepmd.common)
sess (deepmd.DeepEval property)
(deepmd.infer.deep_eval.DeepEval property)
(deepmd.infer.DeepEval property)
set_davg_zero:
model/descriptor[se_a_tpe]/set_davg_zero (Argument)
model/descriptor[se_atten]/set_davg_zero (Argument)
model/descriptor[se_e2_a]/set_davg_zero (Argument)
model/descriptor[se_e2_r]/set_davg_zero (Argument)
model/descriptor[se_e3]/set_davg_zero (Argument)
set_log_handles() (in module deepmd.loggers)
(in module deepmd.loggers.loggers)
set_prefix:
training/training_data/set_prefix (Argument)
training/validation_data/set_prefix (Argument)
set_sys_probs() (deepmd.utils.data_system.DeepmdDataSystem method)
(deepmd.utils.DeepmdDataSystem method)
shift_diag:
model/fitting_net[polar]/shift_diag (Argument)
shuffle() (in module deepmd.utils.random)
smin_alpha:
model/smin_alpha (Argument)
soft_min_force() (in module deepmd.env.op_module)
soft_min_force_grad() (in module deepmd.env.op_grads_module)
soft_min_switch() (in module deepmd.env.op_module)
soft_min_virial() (in module deepmd.env.op_module)
soft_min_virial_grad() (in module deepmd.env.op_grads_module)
SoftMinForce() (in module deepmd.env.op_module)
SoftMinForceGrad() (in module deepmd.env.op_grads_module)
SoftMinSwitch() (in module deepmd.env.op_module)
SoftMinVirial() (in module deepmd.env.op_module)
SoftMinVirialGrad() (in module deepmd.env.op_grads_module)
sort_input() (deepmd.DeepEval static method)
(deepmd.infer.deep_eval.DeepEval static method)
(deepmd.infer.DeepEval static method)
split_bin() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
split_expo_mant() (deepmd.nvnmd.utils.Encode method)
(deepmd.nvnmd.utils.encode.Encode method)
start_lr() (deepmd.utils.learning_rate.LearningRateExp method)
(deepmd.utils.LearningRateExp method)
start_lr:
learning_rate[exp]/start_lr (Argument)
start_pref() (in module deepmd.utils.argcheck)
start_pref_ae:
loss[ener]/start_pref_ae (Argument)
start_pref_e:
loss[ener]/start_pref_e (Argument)
start_pref_f:
loss[ener]/start_pref_f (Argument)
start_pref_pf:
loss[ener]/start_pref_pf (Argument)
start_pref_v:
loss[ener]/start_pref_v (Argument)
stop_lr:
learning_rate[exp]/stop_lr (Argument)
sw_rmax:
model/sw_rmax (Argument)
sw_rmin:
model/sw_rmin (Argument)
sys_charge_map:
model/modifier[dipole_charge]/sys_charge_map (Argument)
sys_probs:
training/training_data/sys_probs (Argument)
training/validation_data/sys_probs (Argument)
systems:
training/training_data/systems (Argument)
training/validation_data/systems (Argument)
T
table_config:
model/compress[se_e2_a]/table_config (Argument)
tabulate_fusion() (in module deepmd.env.op_module)
tabulate_fusion_grad() (in module deepmd.env.op_module)
tabulate_fusion_grad_grad() (in module deepmd.env.op_module)
tabulate_fusion_se_a() (in module deepmd.env.op_module)
tabulate_fusion_se_a_grad() (in module deepmd.env.op_module)
tabulate_fusion_se_a_grad_grad() (in module deepmd.env.op_module)
tabulate_fusion_se_r() (in module deepmd.env.op_module)
tabulate_fusion_se_r_grad() (in module deepmd.env.op_module)
tabulate_fusion_se_r_grad_grad() (in module deepmd.env.op_module)
tabulate_fusion_se_t() (in module deepmd.env.op_module)
tabulate_fusion_se_t_grad() (in module deepmd.env.op_module)
tabulate_fusion_se_t_grad_grad() (in module deepmd.env.op_module)
TabulateFusion() (in module deepmd.env.op_module)
TabulateFusionGrad() (in module deepmd.env.op_module)
TabulateFusionGradGrad() (in module deepmd.env.op_module)
TabulateFusionSeA() (in module deepmd.env.op_module)
TabulateFusionSeAGrad() (in module deepmd.env.op_module)
TabulateFusionSeAGradGrad() (in module deepmd.env.op_module)
TabulateFusionSeR() (in module deepmd.env.op_module)
TabulateFusionSeRGrad() (in module deepmd.env.op_module)
TabulateFusionSeRGradGrad() (in module deepmd.env.op_module)
TabulateFusionSeT() (in module deepmd.env.op_module)
TabulateFusionSeTGrad() (in module deepmd.env.op_module)
TabulateFusionSeTGradGrad() (in module deepmd.env.op_module)
tanh4() (in module deepmd.nvnmd.utils.network)
tanh4_flt_nvnmd() (in module deepmd.env.op_module)
Tanh4FltNvnmd() (in module deepmd.env.op_module)
tensorboard:
training/tensorboard (Argument)
tensorboard_freq:
training/tensorboard_freq (Argument)
tensorboard_log_dir:
training/tensorboard_log_dir (Argument)
TensorLoss (class in deepmd.loss)
(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)
time_training:
training/time_training (Argument)
train() (deepmd.train.trainer.DPTrainer method)
(in module deepmd.entrypoints.train)
train_dp() (in module deepmd.entrypoints)
train_nvnmd() (in module deepmd.nvnmd.entrypoints.train)
trainable:
model/descriptor[se_a_mask]/trainable (Argument)
model/descriptor[se_a_tpe]/trainable (Argument)
model/descriptor[se_atten]/trainable (Argument)
model/descriptor[se_e2_a]/trainable (Argument)
model/descriptor[se_e2_r]/trainable (Argument)
model/descriptor[se_e3]/trainable (Argument)
model/fitting_net[ener]/trainable (Argument)
model/type_embedding/trainable (Argument)
training (Argument)
training:
training/data_dict (Argument)
data_dict:
training/disp_file (Argument)
disp_file:
training/disp_freq (Argument)
disp_freq:
training/disp_training (Argument)
disp_training:
training/enable_profiler (Argument)
enable_profiler:
training/fitting_weight (Argument)
fitting_weight:
training/mixed_precision (Argument)
mixed_precision:
training/mixed_precision/compute_prec (Argument)
compute_prec:
training/mixed_precision/output_prec (Argument)
output_prec:
training/numb_steps (Argument)
numb_steps:
training/profiling (Argument)
profiling:
training/profiling_file (Argument)
profiling_file:
training/save_ckpt (Argument)
save_ckpt:
training/save_freq (Argument)
save_freq:
training/seed (Argument)
seed:
training/tensorboard (Argument)
tensorboard:
training/tensorboard_freq (Argument)
tensorboard_freq:
training/tensorboard_log_dir (Argument)
tensorboard_log_dir:
training/time_training (Argument)
time_training:
training/training_data (Argument)
training_data:
training/training_data/auto_prob (Argument)
auto_prob:
training/training_data/batch_size (Argument)
batch_size:
training/training_data/set_prefix (Argument)
set_prefix:
training/training_data/sys_probs (Argument)
sys_probs:
training/training_data/systems (Argument)
systems:
training/validation_data (Argument)
validation_data:
training/validation_data/auto_prob (Argument)
auto_prob:
training/validation_data/batch_size (Argument)
batch_size:
training/validation_data/numb_btch (Argument)
numb_btch:
training/validation_data/set_prefix (Argument)
set_prefix:
training/validation_data/sys_probs (Argument)
sys_probs:
training/validation_data/systems (Argument)
systems:
training:
training (Argument)
training_args() (in module deepmd.utils.argcheck)
training_data:
training/training_data (Argument)
training_data_args() (in module deepmd.utils.argcheck)
transfer() (in module deepmd.entrypoints)
(in module deepmd.entrypoints.transfer)
type:
learning_rate/type (Argument)
loss/type (Argument)
model/compress/type (Argument)
model/descriptor/type (Argument)
model/fitting_net/type (Argument)
model/modifier/type (Argument)
type_embedding:
model/type_embedding (Argument)
type_embedding_args() (in module deepmd.utils.argcheck)
type_map:
model/type_map (Argument)
type_nchanl:
model/descriptor[se_a_tpe]/type_nchanl (Argument)
type_nlayer:
model/descriptor[se_a_tpe]/type_nlayer (Argument)
type_one_side:
model/descriptor[se_a_mask]/type_one_side (Argument)
model/descriptor[se_a_tpe]/type_one_side (Argument)
model/descriptor[se_atten]/type_one_side (Argument)
model/descriptor[se_e2_a]/type_one_side (Argument)
model/descriptor[se_e2_r]/type_one_side (Argument)
TypeEmbedNet (class in deepmd.utils.type_embed)
U
unaggregated_dy2_dx() (in module deepmd.env.op_module)
unaggregated_dy2_dx_s() (in module deepmd.env.op_module)
unaggregated_dy_dx() (in module deepmd.env.op_module)
unaggregated_dy_dx_s() (in module deepmd.env.op_module)
UnaggregatedDy2Dx() (in module deepmd.env.op_module)
UnaggregatedDy2DxS() (in module deepmd.env.op_module)
UnaggregatedDyDx() (in module deepmd.env.op_module)
UnaggregatedDyDxS() (in module deepmd.env.op_module)
update() (deepmd.nvnmd.utils.fio.FioDic method)
(deepmd.nvnmd.utils.FioDic method)
update_config() (deepmd.nvnmd.utils.config.NvnmdConfig method)
update_deepmd_input() (in module deepmd.utils.compat)
use_aparam_as_mask:
model/fitting_net[ener]/use_aparam_as_mask (Argument)
use_srtab:
model/use_srtab (Argument)
V
valid_on_the_fly() (deepmd.train.trainer.DPTrainer method)
validation_data:
training/validation_data (Argument)
validation_data_args() (in module deepmd.utils.argcheck)
value() (deepmd.utils.learning_rate.LearningRateExp method)
(deepmd.utils.LearningRateExp method)
variable_summaries() (in module deepmd.utils.network)
VariantABCMeta (class in deepmd.utils.plugin)
VariantMeta (class in deepmd.utils.plugin)
W
weight_file:
nvnmd/weight_file (Argument)
weighted_average() (in module deepmd.utils.weight_avg)
WFCModel (class in deepmd.model)
(class in deepmd.model.tensor)
world_size (deepmd.train.run_options.RunOptions attribute)
Wrap (class in deepmd.nvnmd.entrypoints)
(class in deepmd.nvnmd.entrypoints.wrap)
wrap() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
(in module deepmd.nvnmd.entrypoints.wrap)
wrap_bias() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
wrap_dscp() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
wrap_fitn() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
wrap_head() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
wrap_map() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
wrap_weight() (deepmd.nvnmd.entrypoints.Wrap method)
(deepmd.nvnmd.entrypoints.wrap.Wrap method)
write_model_devi_out() (in module deepmd.infer.model_devi)
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v: v2.2.1
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