Index

_

_() (janus_core.helpers.stats.Stats method) __abstractmethods__ (janus_core.calculations.base.BaseCalculation attribute) (janus_core.calculations.descriptors.Descriptors attribute) (janus_core.calculations.eos.EoS attribute) (janus_core.calculations.geom_opt.GeomOpt attribute) (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) (janus_core.calculations.single_point.SinglePoint attribute) (janus_core.helpers.janus_types.Observable attribute) (janus_core.helpers.utils.FileNameMixin attribute) __annotations__ (janus_core.calculations.descriptors.Descriptors attribute) (janus_core.calculations.eos.EoS attribute) (janus_core.calculations.geom_opt.GeomOpt attribute) (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) (janus_core.calculations.single_point.SinglePoint attribute) (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) (janus_core.helpers.utils.FileNameMixin attribute) __call__() (janus_core.helpers.janus_types.Observable method) (janus_core.processing.observables.Stress method) __dict__ (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) (janus_core.cli.types.TyperDict attribute) (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.Observable attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) (janus_core.helpers.stats.Stats attribute) (janus_core.helpers.utils.FileNameMixin attribute) (janus_core.processing.correlator.Correlation attribute) (janus_core.processing.correlator.Correlator attribute) (janus_core.processing.observables.Stress attribute) __getitem__() (janus_core.helpers.stats.Stats method) __init__() (janus_core.calculations.base.BaseCalculation method) (janus_core.calculations.descriptors.Descriptors method) (janus_core.calculations.eos.EoS method) (janus_core.calculations.geom_opt.GeomOpt method) (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) (janus_core.calculations.phonons.Phonons method) (janus_core.calculations.single_point.SinglePoint method) (janus_core.cli.types.TyperDict method) (janus_core.helpers.janus_types.Observable method) (janus_core.helpers.log.YamlFormatter method) (janus_core.helpers.stats.Stats method) (janus_core.helpers.utils.FileNameMixin method) (janus_core.processing.correlator.Correlation method) (janus_core.processing.correlator.Correlator method) (janus_core.processing.observables.Stress method) __module__ (janus_core.calculations.base.BaseCalculation attribute) (janus_core.calculations.descriptors.Descriptors attribute) (janus_core.calculations.eos.EoS attribute) (janus_core.calculations.geom_opt.GeomOpt attribute) (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) (janus_core.calculations.single_point.SinglePoint attribute) (janus_core.cli.types.TyperDict attribute) (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.LogLevel attribute) (janus_core.helpers.janus_types.Observable attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) (janus_core.helpers.log.YamlFormatter attribute) (janus_core.helpers.stats.Stats attribute) (janus_core.helpers.utils.FileNameMixin attribute) (janus_core.processing.correlator.Correlation attribute) (janus_core.processing.correlator.Correlator attribute) (janus_core.processing.observables.Stress attribute) __optional_keys__ (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) __orig_bases__ (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) __parameters__ (janus_core.helpers.janus_types.Observable attribute) __repr__() (janus_core.helpers.stats.Stats method) __required_keys__ (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) __slots__ (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) __str__() (janus_core.cli.types.TyperDict method) (janus_core.processing.correlator.Correlation method) __subclasshook__() (janus_core.helpers.janus_types.Observable method) __total__ (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) __weakref__ (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) (janus_core.cli.types.TyperDict attribute) (janus_core.helpers.janus_types.ASEOptArgs attribute) (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.CalcResults attribute) (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.helpers.janus_types.EoSResults attribute) (janus_core.helpers.janus_types.Observable attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) (janus_core.helpers.janus_types.PostProcessKwargs attribute) (janus_core.helpers.stats.Stats attribute) (janus_core.helpers.utils.FileNameMixin attribute) (janus_core.processing.correlator.Correlation attribute) (janus_core.processing.correlator.Correlator attribute) (janus_core.processing.observables.Stress attribute)

_abc_impl (janus_core.calculations.base.BaseCalculation attribute) (janus_core.calculations.descriptors.Descriptors attribute) (janus_core.calculations.eos.EoS attribute) (janus_core.calculations.geom_opt.GeomOpt attribute) (janus_core.calculations.md.MolecularDynamics attribute) (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute) (janus_core.calculations.phonons.Phonons attribute) (janus_core.calculations.single_point.SinglePoint attribute) (janus_core.helpers.janus_types.Observable attribute) (janus_core.helpers.utils.FileNameMixin attribute) _ASE_to_PhonopyAtoms() (janus_core.calculations.phonons.Phonons method) _attach_correlations() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _build_filename() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) (janus_core.calculations.phonons.Phonons method) (janus_core.helpers.utils.FileNameMixin method) _calc_descriptors() (janus_core.calculations.descriptors.Descriptors method) _calc_forces() (janus_core.calculations.phonons.Phonons method) _calc_hessian() (janus_core.calculations.single_point.SinglePoint method) _calc_volumes_energies() (janus_core.calculations.eos.EoS method) _dump_ascii() (in module janus_core.helpers.utils) _dump_csv() (in module janus_core.helpers.utils) _get_default_prefix() (janus_core.calculations.md.MolecularDynamics static method) (janus_core.calculations.md.NPH static method) (janus_core.calculations.md.NPT static method) (janus_core.calculations.md.NVE static method) (janus_core.calculations.md.NVT static method) (janus_core.calculations.md.NVT_NH static method) (janus_core.calculations.phonons.Phonons static method) (janus_core.helpers.utils.FileNameMixin static method) _get_forces() (janus_core.calculations.single_point.SinglePoint method) _get_hessian() (janus_core.calculations.single_point.SinglePoint method) _get_potential_energy() (janus_core.calculations.single_point.SinglePoint method) _get_stress() (janus_core.calculations.single_point.SinglePoint method) _getind() (janus_core.helpers.stats.Stats method) _is_protocol (janus_core.helpers.janus_types.Observable attribute) _is_runtime_protocol (janus_core.helpers.janus_types.Observable attribute) _optimize_structure() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _parse_correlations() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _Phonopy_to_ASEAtoms() (janus_core.calculations.phonons.Phonons method) _post_process() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _prepare_restart() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _process_index() (in module janus_core.processing.post_process) _propagate() (janus_core.processing.correlator.Correlator method) _reset_velocities() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _restart_file (janus_core.calculations.md.MolecularDynamics property) (janus_core.calculations.md.NPH property) (janus_core.calculations.md.NPT property) (janus_core.calculations.md.NVE property) (janus_core.calculations.md.NVT property) (janus_core.calculations.md.NVT_NH property) _restart_stem (janus_core.calculations.md.MolecularDynamics property) (janus_core.calculations.md.NPH property) (janus_core.calculations.md.NPT property) (janus_core.calculations.md.NVE property) (janus_core.calculations.md.NVT property) (janus_core.calculations.md.NVT_NH property) _rotate_restart_files() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _run_dynamics() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _set_functions() (janus_core.calculations.geom_opt.GeomOpt method) _set_info() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _set_minimize_kwargs() (in module janus_core.cli.geomopt) _set_model_path() (in module janus_core.helpers.mlip_calculators) _set_param_prefix() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _set_velocity_distribution() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _shifts_valid() (janus_core.processing.correlator.Correlator method) _write_correlations() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _write_final_state() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _write_header() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _write_restart() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _write_stats_file() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) _write_traj() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method)

A

a (janus_core.helpers.janus_types.CorrelationKwargs attribute) append (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) ASEOptArgs (class in janus_core.helpers.janus_types)

ASEReadArgs (class in janus_core.helpers.janus_types) ASEWriteArgs (class in janus_core.helpers.janus_types) attach_calculator() (in module janus_core.helpers.struct_io) averaging (janus_core.helpers.janus_types.CorrelationKwargs attribute)

B

b (janus_core.helpers.janus_types.CorrelationKwargs attribute) BaseCalculation (class in janus_core.calculations.base)

blocks (janus_core.helpers.janus_types.CorrelationKwargs attribute) bulk_modulus (janus_core.helpers.janus_types.EoSResults attribute)

C

calc_bands() (janus_core.calculations.phonons.Phonons method) calc_dos() (janus_core.calculations.phonons.Phonons method) calc_force_constants() (janus_core.calculations.phonons.Phonons method) calc_pdos() (janus_core.calculations.phonons.Phonons method) calc_thermal_props() (janus_core.calculations.phonons.Phonons method) CalcResults (class in janus_core.helpers.janus_types) calcs (janus_core.calculations.phonons.Phonons property) carbon_summary() (in module janus_core.cli.utils) check_calculator() (in module janus_core.helpers.mlip_calculators) check_config() (in module janus_core.cli.utils)

check_files_exist() (in module janus_core.helpers.utils) choose_calculator() (in module janus_core.helpers.mlip_calculators) columns (janus_core.helpers.stats.Stats property) compute_rdf() (in module janus_core.processing.post_process) compute_vaf() (in module janus_core.processing.post_process) config_logger() (in module janus_core.helpers.log) config_tracker() (in module janus_core.helpers.log) Correlation (class in janus_core.processing.correlator) CorrelationKwargs (class in janus_core.helpers.janus_types) Correlator (class in janus_core.processing.correlator)

D

data (janus_core.helpers.stats.Stats property) data_tags (janus_core.helpers.stats.Stats property) DEBUG (janus_core.helpers.janus_types.LogLevel attribute) default_formats (janus_core.calculations.md.MolecularDynamics property) (janus_core.calculations.md.NPH property) (janus_core.calculations.md.NPT property) (janus_core.calculations.md.NVE property) (janus_core.calculations.md.NVT property) (janus_core.calculations.md.NVT_NH property) Descriptors (class in janus_core.calculations.descriptors)

descriptors() (in module janus_core.cli.descriptors) dict_paths_to_strs() (in module janus_core.cli.utils) dict_remove_hyphens() (in module janus_core.cli.utils) dict_tuples_to_lists() (in module janus_core.cli.utils) do_not_split_by_at_sign (janus_core.helpers.janus_types.ASEReadArgs attribute) dyn (janus_core.calculations.md.NPH attribute) (janus_core.calculations.md.NPT attribute) (janus_core.calculations.md.NVE attribute) (janus_core.calculations.md.NVT attribute) (janus_core.calculations.md.NVT_NH attribute)

E

e_0 (janus_core.helpers.janus_types.EoSResults attribute) end_summary() (in module janus_core.cli.utils) energy (janus_core.helpers.janus_types.CalcResults attribute) EoS (class in janus_core.calculations.eos)

eos (janus_core.helpers.janus_types.EoSResults attribute) eos() (in module janus_core.cli.eos) EoSResults (class in janus_core.helpers.janus_types) ERROR (janus_core.helpers.janus_types.LogLevel attribute)

F

filename (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) FileNameMixin (class in janus_core.helpers.utils) forces (janus_core.helpers.janus_types.CalcResults attribute)

format (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) FORMAT (janus_core.helpers.log.YamlFormatter attribute) format() (janus_core.helpers.log.YamlFormatter method)

G

GeomOpt (class in janus_core.calculations.geom_opt) geomopt() (in module janus_core.cli.geomopt) get() (janus_core.processing.correlator.Correlation method) (janus_core.processing.correlator.Correlator method) get_stats() (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method)

I

images (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) index (janus_core.helpers.janus_types.ASEReadArgs attribute)

INFO (janus_core.helpers.janus_types.LogLevel attribute) input_structs() (in module janus_core.helpers.struct_io) invalidate_calc (janus_core.helpers.janus_types.OutputKwargs attribute)

J

janus_core module janus_core.calculations.base module janus_core.calculations.descriptors module janus_core.calculations.eos module janus_core.calculations.geom_opt module janus_core.calculations.md module janus_core.calculations.phonons module janus_core.calculations.single_point module janus_core.cli.descriptors module janus_core.cli.eos module janus_core.cli.geomopt module janus_core.cli.janus module janus_core.cli.md module janus_core.cli.phonons module janus_core.cli.preprocess module janus_core.cli.singlepoint module

janus_core.cli.train module janus_core.cli.types module janus_core.cli.utils module janus_core.helpers.janus_types module janus_core.helpers.log module janus_core.helpers.mlip_calculators module janus_core.helpers.stats module janus_core.helpers.struct_io module janus_core.helpers.utils module janus_core.processing.correlator module janus_core.processing.observables module janus_core.processing.post_process module janus_core.processing.symmetry module janus_core.training.preprocess module janus_core.training.train module

L

labels (janus_core.helpers.stats.Stats property)

logfile (janus_core.helpers.janus_types.ASEOptArgs attribute) LogLevel (class in janus_core.helpers.janus_types)

M

md() (in module janus_core.cli.md) module janus_core janus_core.calculations.base janus_core.calculations.descriptors janus_core.calculations.eos janus_core.calculations.geom_opt janus_core.calculations.md janus_core.calculations.phonons janus_core.calculations.single_point janus_core.cli.descriptors janus_core.cli.eos janus_core.cli.geomopt janus_core.cli.janus janus_core.cli.md janus_core.cli.phonons janus_core.cli.preprocess janus_core.cli.singlepoint janus_core.cli.train janus_core.cli.types janus_core.cli.utils janus_core.helpers.janus_types janus_core.helpers.log janus_core.helpers.mlip_calculators janus_core.helpers.stats janus_core.helpers.struct_io janus_core.helpers.utils janus_core.processing.correlator janus_core.processing.observables janus_core.processing.post_process janus_core.processing.symmetry janus_core.training.preprocess janus_core.training.train

MolecularDynamics (class in janus_core.calculations.md)

N

name (janus_core.helpers.janus_types.CorrelationKwargs attribute) none_to_dict() (in module janus_core.helpers.utils) NPH (class in janus_core.calculations.md)

NPT (class in janus_core.calculations.md) NVE (class in janus_core.calculations.md) NVT (class in janus_core.calculations.md) NVT_NH (class in janus_core.calculations.md)

O

Observable (class in janus_core.helpers.janus_types)

output_structs() (in module janus_core.helpers.struct_io) OutputKwargs (class in janus_core.helpers.janus_types)

P

parallel (janus_core.helpers.janus_types.ASEReadArgs attribute) (janus_core.helpers.janus_types.ASEWriteArgs attribute) (janus_core.helpers.janus_types.OutputKwargs attribute) parse_dict_class() (in module janus_core.cli.types) parse_typer_dicts() (in module janus_core.cli.utils) Phonons (class in janus_core.calculations.phonons) phonons() (in module janus_core.cli.phonons)

points (janus_core.helpers.janus_types.CorrelationKwargs attribute) PostProcessKwargs (class in janus_core.helpers.janus_types) preprocess() (in module janus_core.cli.preprocess) (in module janus_core.training.preprocess) print_version() (in module janus_core.cli.janus) properties (janus_core.calculations.single_point.SinglePoint property) (janus_core.helpers.janus_types.OutputKwargs attribute)

R

rdf_by_elements (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_compute (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_elements (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_nbins (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_output_file (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_rmax (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_start (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_step (janus_core.helpers.janus_types.PostProcessKwargs attribute) rdf_stop (janus_core.helpers.janus_types.PostProcessKwargs attribute) read() (janus_core.helpers.stats.Stats method) restart (janus_core.helpers.janus_types.ASEOptArgs attribute) results_to_info() (in module janus_core.helpers.struct_io)

rows (janus_core.helpers.stats.Stats property) run() (janus_core.calculations.descriptors.Descriptors method) (janus_core.calculations.eos.EoS method) (janus_core.calculations.geom_opt.GeomOpt method) (janus_core.calculations.md.MolecularDynamics method) (janus_core.calculations.md.NPH method) (janus_core.calculations.md.NPT method) (janus_core.calculations.md.NVE method) (janus_core.calculations.md.NVT method) (janus_core.calculations.md.NVT_NH method) (janus_core.calculations.phonons.Phonons method) (janus_core.calculations.single_point.SinglePoint method)

S

save_struct_calc() (in module janus_core.cli.utils) set_info (janus_core.helpers.janus_types.OutputKwargs attribute) set_optimizer() (janus_core.calculations.geom_opt.GeomOpt method) set_read_kwargs_index() (in module janus_core.cli.utils) SinglePoint (class in janus_core.calculations.single_point) singlepoint() (in module janus_core.cli.singlepoint)

snap_symmetry() (in module janus_core.processing.symmetry) source (janus_core.helpers.stats.Stats property) spacegroup() (in module janus_core.processing.symmetry) start_summary() (in module janus_core.cli.utils) Stats (class in janus_core.helpers.stats) Stress (class in janus_core.processing.observables) stress (janus_core.helpers.janus_types.CalcResults attribute)

T

track_progress() (in module janus_core.helpers.utils) train() (in module janus_core.cli.train) (in module janus_core.training.train)

trajectory (janus_core.helpers.janus_types.ASEOptArgs attribute) TyperDict (class in janus_core.cli.types)

U

unit_info (janus_core.calculations.md.MolecularDynamics property) (janus_core.calculations.md.NPH property) (janus_core.calculations.md.NPT property) (janus_core.calculations.md.NVE property) (janus_core.calculations.md.NVT property) (janus_core.calculations.md.NVT_NH property)

units (janus_core.helpers.stats.Stats property) update() (janus_core.processing.correlator.Correlation method) (janus_core.processing.correlator.Correlator method) update_frequency (janus_core.helpers.janus_types.CorrelationKwargs attribute) (janus_core.processing.correlator.Correlation property)

V

v_0 (janus_core.helpers.janus_types.EoSResults attribute) vaf_atoms (janus_core.helpers.janus_types.PostProcessKwargs attribute) vaf_compute (janus_core.helpers.janus_types.PostProcessKwargs attribute) vaf_fft (janus_core.helpers.janus_types.PostProcessKwargs attribute)

vaf_output_file (janus_core.helpers.janus_types.PostProcessKwargs attribute) vaf_start (janus_core.helpers.janus_types.PostProcessKwargs attribute) vaf_step (janus_core.helpers.janus_types.PostProcessKwargs attribute) vaf_stop (janus_core.helpers.janus_types.PostProcessKwargs attribute) vaf_velocities (janus_core.helpers.janus_types.PostProcessKwargs attribute)

W

WARNING (janus_core.helpers.janus_types.LogLevel attribute) write_bands() (janus_core.calculations.phonons.Phonons method) write_dos() (janus_core.calculations.phonons.Phonons method) write_force_constants() (janus_core.calculations.phonons.Phonons method)

write_pdos() (janus_core.calculations.phonons.Phonons method) write_results (janus_core.helpers.janus_types.OutputKwargs attribute) write_table() (in module janus_core.helpers.utils) write_thermal_props() (janus_core.calculations.phonons.Phonons method)

Y

yaml_converter_loader() (in module janus_core.cli.utils)

YamlFormatter (class in janus_core.helpers.log)