User Guide
1. Introduction
2. Installation
3. Run FitSNAP
4. Linear Models
5. PyTorch Models
6. ReaxFF Models
7. Examples
Programmer Guide
1. Contributing
2. Executable
3. Library
4. Tests
FitSNAP
Index
Index
_
|
A
|
C
|
D
|
E
|
F
|
G
|
I
|
L
|
M
|
N
|
P
|
R
|
S
|
V
_
_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)
check_fitsnap_exist (fitsnap3lib.parallel_tools.ParallelTools attribute)
collect_distributed_lists() (fitsnap3lib.calculators.calculator.Calculator method)
Config (class in fitsnap3lib.io.input)
convert_to_dict() (fitsnap3lib.io.input.Config method)
create_a() (fitsnap3lib.calculators.calculator.Calculator method)
(fitsnap3lib.calculators.lammps_base.LammpsBase method)
create_dicts() (fitsnap3lib.calculators.calculator.Calculator method)
create_shared_array() (fitsnap3lib.parallel_tools.ParallelTools method)
D
DistributedList (class in fitsnap3lib.parallel_tools)
E
error_analysis() (fitsnap3lib.solvers.solver.Solver method)
exception() (fitsnap3lib.parallel_tools.ParallelTools method)
F
fit (fitsnap3lib.solvers.solver.Solver attribute)
fitsnap3lib.calculators.calculator
module
fitsnap3lib.calculators.lammps_base
module
fitsnap3lib.io.input
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
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
indict (fitsnap3lib.io.input.Config attribute)
infile (fitsnap3lib.io.input.Config attribute)
L
LammpsBase (class in fitsnap3lib.calculators.lammps_base)
M
module
fitsnap3lib.calculators.calculator
fitsnap3lib.calculators.lammps_base
fitsnap3lib.io.input
fitsnap3lib.parallel_tools
fitsnap3lib.scrapers.scrape
fitsnap3lib.solvers.pytorch
fitsnap3lib.solvers.ridge
fitsnap3lib.solvers.solver
fitsnap3lib.solvers.svd
N
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)
P
ParallelTools (class in fitsnap3lib.parallel_tools)
parse_cmdline() (fitsnap3lib.io.input.Config method)
perform_fit() (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)
process_single() (fitsnap3lib.calculators.lammps_base.LammpsBase method)
PYTORCH (class in fitsnap3lib.solvers.pytorch)
R
random() (in module fitsnap3lib.scrapers.scrape)
RIDGE (class in fitsnap3lib.solvers.ridge)
S
SharedArray (class in fitsnap3lib.parallel_tools)
slice_array() (fitsnap3lib.parallel_tools.ParallelTools method)
Solver (class in fitsnap3lib.solvers.solver)
StubsArray (class in fitsnap3lib.parallel_tools)
SVD (class in fitsnap3lib.solvers.svd)
V
view_state() (fitsnap3lib.io.input.Config method)