Index

_

_len (fitsnap3lib.parallel_tools.DistributedList attribute)

_list (fitsnap3lib.parallel_tools.DistributedList attribute)

A

add_2_fitsnap() (fitsnap3lib.parallel_tools.ParallelTools method) allocate_per_config() (fitsnap3lib.calculators.calculator.Calculator method)

array (fitsnap3lib.parallel_tools.SharedArray attribute) (fitsnap3lib.parallel_tools.StubsArray attribute)

C

Calculator (class in fitsnap3lib.calculators.calculator) calculator (fitsnap3lib.fitsnap.FitSnap attribute) check_fitsnap_exist (fitsnap3lib.parallel_tools.ParallelTools attribute) collect_distributed_lists() (fitsnap3lib.calculators.calculator.Calculator method) Config (class in fitsnap3lib.io.input) config (fitsnap3lib.fitsnap.FitSnap attribute) create_a() (fitsnap3lib.calculators.calculator.Calculator method) (fitsnap3lib.calculators.lammps_base.LammpsBase method)

create_datasets() (fitsnap3lib.solvers.pytorch.PYTORCH method) create_dicts() (fitsnap3lib.calculators.calculator.Calculator method) create_shared_array() (fitsnap3lib.parallel_tools.ParallelTools method) create_torch_network() (in module fitsnap3lib.lib.neural_networks.pairwise) (in module fitsnap3lib.lib.neural_networks.pytorch) cutoff (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute)

D

data (fitsnap3lib.fitsnap.FitSnap attribute) descriptor_count (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute)

device (fitsnap3lib.solvers.pytorch.PYTORCH attribute) DistributedList (class in fitsnap3lib.parallel_tools)

E

error_analysis() (fitsnap3lib.solvers.solver.Solver method)

evaluate_configs() (fitsnap3lib.solvers.pytorch.PYTORCH method) exception() (fitsnap3lib.parallel_tools.ParallelTools method)

F

fit (fitsnap3lib.solvers.solver.Solver attribute) FitSnap (class in fitsnap3lib.fitsnap) fitsnap3lib.calculators.calculator module fitsnap3lib.calculators.lammps_base module fitsnap3lib.fitsnap module fitsnap3lib.io.input module fitsnap3lib.lib.neural_networks.pairwise module fitsnap3lib.lib.neural_networks.pytorch module fitsnap3lib.parallel_tools module

fitsnap3lib.scrapers.scrape module fitsnap3lib.solvers.pytorch module fitsnap3lib.solvers.ridge module fitsnap3lib.solvers.solver module fitsnap3lib.solvers.svd module FitTorch (class in fitsnap3lib.lib.neural_networks.pairwise) (class in fitsnap3lib.lib.neural_networks.pytorch) forward() (fitsnap3lib.lib.neural_networks.pairwise.FitTorch method) (fitsnap3lib.lib.neural_networks.pytorch.FitTorch method) free() (fitsnap3lib.parallel_tools.ParallelTools method)

G

gather_fitsnap() (fitsnap3lib.parallel_tools.ParallelTools method) get_list() (fitsnap3lib.parallel_tools.DistributedList method)

get_ncpn() (fitsnap3lib.parallel_tools.ParallelTools method) GracefulError

I

import_wb() (fitsnap3lib.lib.neural_networks.pairwise.FitTorch method) (fitsnap3lib.lib.neural_networks.pytorch.FitTorch method)

indict (fitsnap3lib.io.input.Config attribute) infile (fitsnap3lib.io.input.Config attribute)

L

LammpsBase (class in fitsnap3lib.calculators.lammps_base) learning_Rate (fitsnap3lib.solvers.pytorch.PYTORCH attribute)

load_lammps_torch() (fitsnap3lib.lib.neural_networks.pairwise.FitTorch method) (fitsnap3lib.lib.neural_networks.pytorch.FitTorch method) loss_function (fitsnap3lib.solvers.pytorch.PYTORCH attribute)

M

model (fitsnap3lib.solvers.pytorch.PYTORCH attribute) module fitsnap3lib.calculators.calculator fitsnap3lib.calculators.lammps_base fitsnap3lib.fitsnap fitsnap3lib.io.input fitsnap3lib.lib.neural_networks.pairwise fitsnap3lib.lib.neural_networks.pytorch fitsnap3lib.parallel_tools fitsnap3lib.scrapers.scrape fitsnap3lib.solvers.pytorch fitsnap3lib.solvers.ridge fitsnap3lib.solvers.solver fitsnap3lib.solvers.svd

multi_element_option (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute)

N

n_elements (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute) networks (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute) new_slice_a() (fitsnap3lib.parallel_tools.ParallelTools method) new_slice_b() (fitsnap3lib.parallel_tools.ParallelTools method) new_slice_c() (fitsnap3lib.parallel_tools.ParallelTools method)

new_slice_dgrad() (fitsnap3lib.parallel_tools.ParallelTools method) new_slice_neighlist() (fitsnap3lib.parallel_tools.ParallelTools method) new_slice_t() (fitsnap3lib.parallel_tools.ParallelTools method) num_3body (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute) num_radial (fitsnap3lib.lib.neural_networks.pairwise.FitTorch attribute)

O

optimizer (fitsnap3lib.solvers.pytorch.PYTORCH attribute)

P

ParallelTools (class in fitsnap3lib.parallel_tools) parse_cmdline() (fitsnap3lib.io.input.Config method) perform_fit() (fitsnap3lib.fitsnap.FitSnap method) (fitsnap3lib.solvers.pytorch.PYTORCH method) (fitsnap3lib.solvers.ridge.RIDGE method) (fitsnap3lib.solvers.solver.Solver method) (fitsnap3lib.solvers.svd.SVD method)

prepare_data() (fitsnap3lib.solvers.solver.Solver method) preprocess_allocate() (fitsnap3lib.calculators.lammps_base.LammpsBase method) process_configs() (fitsnap3lib.calculators.lammps_base.LammpsBase method) (fitsnap3lib.fitsnap.FitSnap method) process_single() (fitsnap3lib.calculators.lammps_base.LammpsBase method) pt (fitsnap3lib.fitsnap.FitSnap attribute) PYTORCH (class in fitsnap3lib.solvers.pytorch)

R

random() (in module fitsnap3lib.scrapers.scrape)

RIDGE (class in fitsnap3lib.solvers.ridge)

S

scheduler (fitsnap3lib.solvers.pytorch.PYTORCH attribute) scrape_configs() (fitsnap3lib.fitsnap.FitSnap method) scraper (fitsnap3lib.fitsnap.FitSnap attribute) SharedArray (class in fitsnap3lib.parallel_tools)

slice_array() (fitsnap3lib.parallel_tools.ParallelTools method) Solver (class in fitsnap3lib.solvers.solver) solver (fitsnap3lib.fitsnap.FitSnap attribute) StubsArray (class in fitsnap3lib.parallel_tools) SVD (class in fitsnap3lib.solvers.svd)

T

training_data (fitsnap3lib.solvers.pytorch.PYTORCH attribute)

training_loader (fitsnap3lib.solvers.pytorch.PYTORCH attribute)

W

write_lammps_torch() (fitsnap3lib.lib.neural_networks.pairwise.FitTorch method) (fitsnap3lib.lib.neural_networks.pytorch.FitTorch method)