Index

_

__abstractmethods__ (aiida_mlip.calculations.base.BaseJanus attribute) (aiida_mlip.calculations.descriptors.Descriptors attribute) (aiida_mlip.calculations.geomopt.GeomOpt attribute) (aiida_mlip.calculations.md.MD attribute) (aiida_mlip.calculations.singlepoint.Singlepoint attribute) (aiida_mlip.calculations.train.Train attribute) (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute) (aiida_mlip.parsers.base_parser.BaseParser attribute) (aiida_mlip.parsers.descriptors_parser.DescriptorsParser attribute) (aiida_mlip.parsers.md_parser.MDParser attribute) (aiida_mlip.parsers.opt_parser.GeomOptParser attribute) (aiida_mlip.parsers.sp_parser.SPParser attribute) (aiida_mlip.parsers.train_parser.TrainParser attribute) __annotations__ (aiida_mlip.calculations.base.BaseJanus attribute) (aiida_mlip.calculations.descriptors.Descriptors attribute) (aiida_mlip.calculations.geomopt.GeomOpt attribute) (aiida_mlip.calculations.md.MD attribute) (aiida_mlip.calculations.singlepoint.Singlepoint attribute) (aiida_mlip.calculations.train.Train attribute) (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute) (aiida_mlip.parsers.base_parser.BaseParser attribute) (aiida_mlip.parsers.descriptors_parser.DescriptorsParser attribute) (aiida_mlip.parsers.md_parser.MDParser attribute) (aiida_mlip.parsers.opt_parser.GeomOptParser attribute) (aiida_mlip.parsers.sp_parser.SPParser attribute) (aiida_mlip.parsers.train_parser.TrainParser attribute) __contains__() (aiida_mlip.data.config.JanusConfigfile method) __init__() (aiida_mlip.data.config.JanusConfigfile method) (aiida_mlip.data.model.ModelData method) (aiida_mlip.parsers.base_parser.BaseParser method) (aiida_mlip.parsers.descriptors_parser.DescriptorsParser method) (aiida_mlip.parsers.md_parser.MDParser method) (aiida_mlip.parsers.opt_parser.GeomOptParser method) (aiida_mlip.parsers.sp_parser.SPParser method) (aiida_mlip.parsers.train_parser.TrainParser method) __module__ (aiida_mlip.calculations.base.BaseJanus attribute) (aiida_mlip.calculations.descriptors.Descriptors attribute) (aiida_mlip.calculations.geomopt.GeomOpt attribute) (aiida_mlip.calculations.md.MD attribute) (aiida_mlip.calculations.singlepoint.Singlepoint attribute) (aiida_mlip.calculations.train.Train attribute) (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute) (aiida_mlip.parsers.base_parser.BaseParser attribute) (aiida_mlip.parsers.descriptors_parser.DescriptorsParser attribute) (aiida_mlip.parsers.md_parser.MDParser attribute) (aiida_mlip.parsers.opt_parser.GeomOptParser attribute) (aiida_mlip.parsers.sp_parser.SPParser attribute) (aiida_mlip.parsers.train_parser.TrainParser attribute)

__parameters__ (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute) _abc_impl (aiida_mlip.calculations.base.BaseJanus attribute) (aiida_mlip.calculations.descriptors.Descriptors attribute) (aiida_mlip.calculations.geomopt.GeomOpt attribute) (aiida_mlip.calculations.md.MD attribute) (aiida_mlip.calculations.singlepoint.Singlepoint attribute) (aiida_mlip.calculations.train.Train attribute) (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute) (aiida_mlip.parsers.base_parser.BaseParser attribute) (aiida_mlip.parsers.descriptors_parser.DescriptorsParser attribute) (aiida_mlip.parsers.md_parser.MDParser attribute) (aiida_mlip.parsers.opt_parser.GeomOptParser attribute) (aiida_mlip.parsers.sp_parser.SPParser attribute) (aiida_mlip.parsers.train_parser.TrainParser attribute) _add_arch_to_cmdline() (aiida_mlip.calculations.base.BaseJanus method) _add_model_to_cmdline() (aiida_mlip.calculations.base.BaseJanus method) _calculate_hash() (aiida_mlip.data.model.ModelData static method) _get_remote_dirs() (aiida_mlip.parsers.train_parser.TrainParser method) _logger (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute) _parse_results() (aiida_mlip.parsers.train_parser.TrainParser method) _save_folders() (aiida_mlip.parsers.train_parser.TrainParser method) _save_models() (aiida_mlip.parsers.train_parser.TrainParser method) _spec (aiida_mlip.calculations.base.BaseJanus attribute) (aiida_mlip.calculations.descriptors.Descriptors attribute) (aiida_mlip.calculations.geomopt.GeomOpt attribute) (aiida_mlip.calculations.md.MD attribute) (aiida_mlip.calculations.singlepoint.Singlepoint attribute) (aiida_mlip.calculations.train.Train attribute) _validate_retrieved_files() (aiida_mlip.parsers.train_parser.TrainParser method)

A

aiida_mlip module aiida_mlip.calculations module aiida_mlip.calculations.base module aiida_mlip.calculations.descriptors module aiida_mlip.calculations.geomopt module aiida_mlip.calculations.md module aiida_mlip.calculations.singlepoint module aiida_mlip.calculations.train module aiida_mlip.data module aiida_mlip.data.config module aiida_mlip.data.model module aiida_mlip.helpers module

aiida_mlip.helpers.converters module aiida_mlip.helpers.help_load module aiida_mlip.parsers module aiida_mlip.parsers.base_parser module aiida_mlip.parsers.descriptors_parser module aiida_mlip.parsers.md_parser module aiida_mlip.parsers.opt_parser module aiida_mlip.parsers.sp_parser module aiida_mlip.parsers.train_parser module aiida_mlip.workflows module aiida_mlip.workflows.ht_workgraph module architecture (aiida_mlip.data.model.ModelData property) as_dictionary (aiida_mlip.data.config.JanusConfigfile property)

B

BaseJanus (class in aiida_mlip.calculations.base)

BaseParser (class in aiida_mlip.parsers.base_parser) build_ht_calc() (in module aiida_mlip.workflows.ht_workgraph)

C

convert_numpy() (in module aiida_mlip.helpers.converters)

convert_to_nodes() (in module aiida_mlip.helpers.converters)

D

DEFAULT_INPUT_FILE (aiida_mlip.calculations.base.BaseJanus attribute) DEFAULT_OUTPUT_FILE (aiida_mlip.calculations.base.BaseJanus attribute) (aiida_mlip.calculations.train.Train attribute) DEFAULT_STATS_FILE (aiida_mlip.calculations.md.MD attribute) DEFAULT_SUMMARY_FILE (aiida_mlip.calculations.md.MD attribute) DEFAULT_TRAJ_FILE (aiida_mlip.calculations.geomopt.GeomOpt attribute) (aiida_mlip.calculations.md.MD attribute)

define() (aiida_mlip.calculations.base.BaseJanus class method) (aiida_mlip.calculations.descriptors.Descriptors class method) (aiida_mlip.calculations.geomopt.GeomOpt class method) (aiida_mlip.calculations.md.MD class method) (aiida_mlip.calculations.singlepoint.Singlepoint class method) (aiida_mlip.calculations.train.Train class method) Descriptors (class in aiida_mlip.calculations.descriptors) DescriptorsParser (class in aiida_mlip.parsers.descriptors_parser)

F

fields (aiida_mlip.data.config.JanusConfigfile attribute) (aiida_mlip.data.model.ModelData attribute)

filepath (aiida_mlip.data.config.JanusConfigfile property) from_local() (aiida_mlip.data.model.ModelData class method) from_uri() (aiida_mlip.data.model.ModelData class method)

G

GeomOpt (class in aiida_mlip.calculations.geomopt)

GeomOptParser (class in aiida_mlip.parsers.opt_parser) get_ht_workgraph() (in module aiida_mlip.workflows.ht_workgraph)

J

JanusConfigfile (class in aiida_mlip.data.config)

L

load_model() (in module aiida_mlip.helpers.help_load)

load_structure() (in module aiida_mlip.helpers.help_load) LOG_FILE (aiida_mlip.calculations.base.BaseJanus attribute)

M

MD (class in aiida_mlip.calculations.md) MDParser (class in aiida_mlip.parsers.md_parser) model_hash (aiida_mlip.data.model.ModelData property) ModelData (class in aiida_mlip.data.model) module aiida_mlip aiida_mlip.calculations aiida_mlip.calculations.base aiida_mlip.calculations.descriptors aiida_mlip.calculations.geomopt aiida_mlip.calculations.md aiida_mlip.calculations.singlepoint aiida_mlip.calculations.train aiida_mlip.data aiida_mlip.data.config aiida_mlip.data.model aiida_mlip.helpers aiida_mlip.helpers.converters aiida_mlip.helpers.help_load aiida_mlip.parsers aiida_mlip.parsers.base_parser aiida_mlip.parsers.descriptors_parser aiida_mlip.parsers.md_parser aiida_mlip.parsers.opt_parser aiida_mlip.parsers.sp_parser aiida_mlip.parsers.train_parser aiida_mlip.workflows aiida_mlip.workflows.ht_workgraph

P

parse() (aiida_mlip.parsers.base_parser.BaseParser method) (aiida_mlip.parsers.md_parser.MDParser method) (aiida_mlip.parsers.opt_parser.GeomOptParser method) (aiida_mlip.parsers.sp_parser.SPParser method) (aiida_mlip.parsers.train_parser.TrainParser method)

prepare_for_submission() (aiida_mlip.calculations.base.BaseJanus method) (aiida_mlip.calculations.descriptors.Descriptors method) (aiida_mlip.calculations.geomopt.GeomOpt method) (aiida_mlip.calculations.md.MD method) (aiida_mlip.calculations.singlepoint.Singlepoint method) (aiida_mlip.calculations.train.Train method)

R

read_yaml() (aiida_mlip.data.config.JanusConfigfile method)

S

set_file() (aiida_mlip.data.config.JanusConfigfile method) (aiida_mlip.data.model.ModelData method)

Singlepoint (class in aiida_mlip.calculations.singlepoint) SPParser (class in aiida_mlip.parsers.sp_parser) store_content() (aiida_mlip.data.config.JanusConfigfile method)

T

Train (class in aiida_mlip.calculations.train)

TrainParser (class in aiida_mlip.parsers.train_parser)

V

validate_inputs() (in module aiida_mlip.calculations.base) (in module aiida_mlip.calculations.train)

X

XYZ_OUTPUT (aiida_mlip.calculations.singlepoint.Singlepoint attribute)

xyz_to_aiida_traj() (in module aiida_mlip.helpers.converters)