Index

_

__getitem__() (mlcalcdriver.interfaces.SchnetPackData method) __len__() (mlcalcdriver.interfaces.SchnetPackData method)

_get_available_properties() (mlcalcdriver.calculators.calculator.Calculator method) _get_units() (mlcalcdriver.calculators.calculator.Calculator method)

A

AMU_TO_EMU (in module mlcalcdriver.globals) ANG_TO_B (in module mlcalcdriver.globals) angle() (mlcalcdriver.base.posinp.Posinp method) angles (mlcalcdriver.base.posinp.Posinp property) ase_atoms_to_pos_dict() (in module mlcalcdriver.interfaces) AseEnsembleCalculator (class in mlcalcdriver.calculators.ensemble)

AseSpkCalculator (class in mlcalcdriver.calculators.ase_calculators.asespkcalculator) Atom (class in mlcalcdriver.base.posinp) atoms (mlcalcdriver.base.posinp.Posinp property) ATOMS_MASS (in module mlcalcdriver.globals) AtomsToPatches (class in mlcalcdriver.interfaces.atoms_to_patches) AU_TO_DEBYE (in module mlcalcdriver.globals) available_properties (mlcalcdriver.calculators.calculator.Calculator property)

B

B_TO_ANG (in module mlcalcdriver.globals)

boundary_conditions (mlcalcdriver.base.posinp.Posinp property)

C

calculate() (mlcalcdriver.calculators.ase_calculators.asespkcalculator.AseSpkCalculator method) (mlcalcdriver.calculators.ensemble.AseEnsembleCalculator method) Calculator (class in mlcalcdriver.calculators.calculator) calculator (mlcalcdriver.base.job.Job property) (mlcalcdriver.workflows.geopt.Geopt property) (mlcalcdriver.workflows.phonon.Phonon property)

cell (mlcalcdriver.base.posinp.Posinp property) convert_units() (mlcalcdriver.base.posinp.Posinp method)

D

DEBYE_TO_AU (in module mlcalcdriver.globals)

distance() (mlcalcdriver.base.posinp.Posinp method) dyn_mat (mlcalcdriver.workflows.phonon.Phonon property)

E

EMU_TO_AMU (in module mlcalcdriver.globals) energies (mlcalcdriver.workflows.phonon.Phonon property) Ensemble (class in mlcalcdriver.calculators.ensemble)

ensemble (mlcalcdriver.calculators.ensemble.EnsembleCalculator property) EnsembleCalculator (class in mlcalcdriver.calculators.ensemble) EV_TO_HA (in module mlcalcdriver.globals)

F

final_posinp (mlcalcdriver.workflows.geopt.Geopt property) finite_difference (mlcalcdriver.workflows.phonon.Phonon property) forcemax (mlcalcdriver.workflows.geopt.Geopt property) from_ase() (mlcalcdriver.base.posinp.Posinp class method)

from_dict() (mlcalcdriver.base.posinp.Atom class method) (mlcalcdriver.base.posinp.Posinp class method) from_file() (mlcalcdriver.base.posinp.Posinp class method) from_string() (mlcalcdriver.base.posinp.Posinp class method)

G

Geopt (class in mlcalcdriver.workflows.geopt)

get_properties() (mlcalcdriver.interfaces.SchnetPackData method)

H

HA_TO_CMM1 (in module mlcalcdriver.globals)

HA_TO_EV (in module mlcalcdriver.globals)

J

Job (class in mlcalcdriver.base.job)

JobResults (class in mlcalcdriver.base.job)

M

mass (mlcalcdriver.base.posinp.Atom property) masses (mlcalcdriver.base.posinp.Posinp property) max_iter (mlcalcdriver.workflows.geopt.Geopt property) mlcalcdriver.base module mlcalcdriver.base.job module mlcalcdriver.base.posinp module mlcalcdriver.calculators module mlcalcdriver.calculators.ase_calculators.asespkcalculator module mlcalcdriver.calculators.calculator module mlcalcdriver.calculators.ensemble module mlcalcdriver.calculators.schnetpack module mlcalcdriver.globals module

mlcalcdriver.interfaces module mlcalcdriver.workflows module mlcalcdriver.workflows.geopt module mlcalcdriver.workflows.phonon module module mlcalcdriver.base mlcalcdriver.base.job mlcalcdriver.base.posinp mlcalcdriver.calculators mlcalcdriver.calculators.ase_calculators.asespkcalculator mlcalcdriver.calculators.calculator mlcalcdriver.calculators.ensemble mlcalcdriver.calculators.schnetpack mlcalcdriver.globals mlcalcdriver.interfaces mlcalcdriver.workflows mlcalcdriver.workflows.geopt mlcalcdriver.workflows.phonon

N

name (mlcalcdriver.base.job.Job property)

normal_modes (mlcalcdriver.workflows.phonon.Phonon property) num_struct (mlcalcdriver.base.job.Job property)

P

PatchSPCalculator (class in mlcalcdriver.calculators.schnetpack_patch) Phonon (class in mlcalcdriver.workflows.phonon) Posinp (class in mlcalcdriver.base.posinp) posinp (mlcalcdriver.base.job.Job property) (mlcalcdriver.workflows.geopt.Geopt property) (mlcalcdriver.workflows.phonon.Phonon property)

posinp_to_ase_atoms() (in module mlcalcdriver.interfaces.ase_interface) position (mlcalcdriver.base.posinp.Atom property) positions (mlcalcdriver.base.posinp.Posinp property)

R

relax (mlcalcdriver.workflows.phonon.Phonon property) results (mlcalcdriver.base.job.Job property) run() (mlcalcdriver.base.job.Job method) (mlcalcdriver.calculators.calculator.Calculator method) (mlcalcdriver.calculators.ensemble.EnsembleCalculator method) (mlcalcdriver.calculators.schnetpack.SchnetPackCalculator method) (mlcalcdriver.calculators.schnetpack_patch.PatchSPCalculator method) (mlcalcdriver.workflows.geopt.Geopt method) (mlcalcdriver.workflows.phonon.Phonon method)

S

SchnetPackCalculator (class in mlcalcdriver.calculators.schnetpack)

SchnetPackData (class in mlcalcdriver.interfaces) step_size (mlcalcdriver.workflows.geopt.Geopt property)

T

to_barycenter() (mlcalcdriver.base.posinp.Posinp method) to_centroid() (mlcalcdriver.base.posinp.Posinp method) translate() (mlcalcdriver.base.posinp.Atom method) (mlcalcdriver.base.posinp.Posinp method)

translate_atom() (mlcalcdriver.base.posinp.Posinp method) translation_amplitudes (mlcalcdriver.workflows.phonon.Phonon property) type (mlcalcdriver.base.posinp.Atom property)

U

units (mlcalcdriver.base.posinp.Posinp property) (mlcalcdriver.calculators.calculator.Calculator property)

W

write() (mlcalcdriver.base.posinp.Posinp method)