Index

A

AbinitManager (class in mlacs.calc) AbinitNC (class in mlacs.utilities.io_abinit)

AceDescriptor (class in mlacs.mlip) add_block() (mlacs.utilities.io_lammps.LammpsInput method) add_variable() (mlacs.utilities.io_lammps.LammpsBlockInput method)

B

Background

BaseMepState (class in mlacs.state.mep_ase_state)

C

calc_initialize() (mlacs.properties.PropertyManager method) (mlacs.properties.RoutinePropertyManager method) CalcAcell (class in mlacs.properties.calc_property) CalcAdf (class in mlacs.properties) CalcAngles (class in mlacs.properties.calc_property) CalcElectronicEntropy (class in mlacs.properties.calc_property) CalcExecFunction (class in mlacs.properties) CalcManager (class in mlacs.calc) CalcNeb (class in mlacs.properties) CalcPafi (class in mlacs.properties) CalcPressure (class in mlacs.properties.calc_property) CalcProperty (class in mlacs.properties) CalcRdf (class in mlacs.properties) CalcRoutineFunction (class in mlacs.properties.calc_property) CalcTi (class in mlacs.properties) check_criterion (mlacs.properties.PropertyManager property) (mlacs.properties.RoutinePropertyManager property)

CiNebAseState (class in mlacs.state) Class reference CalcManager MlipManager PropertyManager StateManager compute_averaged() (in module mlacs.utilities.miscellanous) compute_centroid_atoms() (in module mlacs.utilities.path_integral) compute_correlation() (in module mlacs.utilities.miscellanous) compute_true_potential() (mlacs.calc.AbinitManager method) (mlacs.calc.CalcManager method) (mlacs.calc.DatabaseCalc method) (mlacs.calc.DlmCalcManager method) Contributing create_random_structures() (in module mlacs.utilities.miscellanous)

D

DatabaseCalc (class in mlacs.calc) DeltaLearningPotential (class in mlacs.mlip)

Descriptor (class in mlacs.mlip) DlmCalcManager (class in mlacs.calc)

E

EinsteinSolidState (class in mlacs.ti.solids)

EnergyBasedWeight (class in mlacs.mlip) extend() (mlacs.utilities.io_lammps.LammpsBlockInput method)

F

final (mlacs.core.PathAtoms property) FixedWeight (class in mlacs.mlip) free_energy_com_harmonic_oscillator() (in module mlacs.utilities.thermo)

free_energy_harmonic_oscillator() (in module mlacs.utilities.thermo) free_energy_ideal_gas() (in module mlacs.utilities.thermo) free_energy_uhlenbeck_ford() (in module mlacs.utilities.thermo)

G

get_elements_Z_and_masses() (in module mlacs.utilities.miscellanous)

get_splined_atoms() (mlacs.core.PathAtoms method)

I

images (mlacs.core.PathAtoms property) IncreasingWeight (class in mlacs.mlip) initial (mlacs.core.PathAtoms property) initialize_momenta() (mlacs.state.StateManager method)

Installation integrate_points() (in module mlacs.utilities.miscellanous) interpolate_points() (in module mlacs.utilities.miscellanous) isconverged (mlacs.properties.calc_property.CalcRoutineFunction property) (mlacs.properties.CalcProperty property)

L

LammpsBlockInput (class in mlacs.utilities.io_lammps) LammpsInput (class in mlacs.utilities.io_lammps) LammpsState (class in mlacs.state)

LangevinState (class in mlacs.state) LinearInterpolation (class in mlacs.state) LinearPotential (class in mlacs.mlip)

M

masses (mlacs.core.PathAtoms property) MbarManager (class in mlacs.mlip) mlacs module mlacs.calc module mlacs.core module mlacs.mlip module mlacs.mlip.calculator module mlacs.properties module mlacs.properties.calc_property module mlacs.state module mlacs.ti module mlacs.ti.gpthermoint module mlacs.ti.liquids module mlacs.ti.reversible_scaling module mlacs.ti.solids module mlacs.ti.thermostate module mlacs.utilities.io_abinit module

mlacs.utilities.io_lammps module mlacs.utilities.miscellanous module mlacs.utilities.thermo module MliapDescriptor (class in mlacs.mlip) MlipCalculator (class in mlacs.mlip.calculator) MlipManager (class in mlacs.mlip) MlMinimizer (class in mlacs) module mlacs mlacs.calc mlacs.core mlacs.mlip mlacs.mlip.calculator mlacs.properties mlacs.properties.calc_property mlacs.state mlacs.ti mlacs.ti.gpthermoint mlacs.ti.liquids mlacs.ti.reversible_scaling mlacs.ti.solids mlacs.ti.thermostate mlacs.utilities.io_abinit mlacs.utilities.io_lammps mlacs.utilities.miscellanous mlacs.utilities.thermo MomentTensorPotential (class in mlacs.mlip)

N

NebAseState (class in mlacs.state)

NebLammpsState (class in mlacs.state)

O

OptimizeAseState (class in mlacs.state)

OptimizeLammpsState (class in mlacs.state) OtfMlacs (class in mlacs)

P

PafiLammpsState (class in mlacs.state) PathAtoms (class in mlacs.core)

pop() (mlacs.utilities.io_lammps.LammpsBlockInput method) PropertyManager (class in mlacs.properties)

R

ReversibleScalingState (class in mlacs.ti.reversible_scaling)

RoutinePropertyManager (class in mlacs.properties) run_dynamics() (mlacs.state.StateManager method)

S

set_splined_matrices() (mlacs.core.PathAtoms method) SnapDescriptor (class in mlacs.mlip) SpinLammpsState (class in mlacs.state)

splined (mlacs.core.PathAtoms property) StateManager (class in mlacs.state) StringMethodAseState (class in mlacs.state) SumDescriptor (class in mlacs.mlip)

T

TensorpotPotential (class in mlacs.mlip) ThermodynamicIntegration (class in mlacs.ti) ThermoState (class in mlacs.ti.thermostate)

to_string() (mlacs.utilities.io_lammps.LammpsBlockInput method) (mlacs.utilities.io_lammps.LammpsInput method) Tutorial

U

UFLiquidState (class in mlacs.ti.liquids)

UniformWeight (class in mlacs.mlip) update (mlacs.core.PathAtoms property)

X

xi (mlacs.core.PathAtoms property)