Index

_

__init__() (atomistics.calculators.ase.ASEExecutor method) (atomistics.calculators.interface.TaskEnum method) (atomistics.calculators.interface.TaskOutputEnum method) (atomistics.calculators.lammps.filecalculator.GenericOutput method) (atomistics.calculators.vasp.OutputParser method) (atomistics.shared.output.EquilibriumBulkModul method) (atomistics.shared.output.EquilibriumBulkModulDerivative method) (atomistics.shared.output.EquilibriumEnergy method) (atomistics.shared.output.EquilibriumVolume method) (atomistics.shared.output.Output method) (atomistics.shared.output.OutputElastic method) (atomistics.shared.output.OutputEnergyVolumeCurve method) (atomistics.shared.output.OutputMolecularDynamics method) (atomistics.shared.output.OutputPhonons method) (atomistics.shared.output.OutputStatic method) (atomistics.shared.output.OutputThermalExpansion method) (atomistics.shared.output.OutputThermodynamic method) (atomistics.shared.thermal_expansion.ThermalExpansionProperties method) (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) (atomistics.workflows.elastic.workflow.ElasticMatrixWorkflow method) (atomistics.workflows.evcurve.debye.DebyeModel method) (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) (atomistics.workflows.evcurve.thermo.ThermoBulk method) (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow method) (atomistics.workflows.interface.Workflow method) (atomistics.workflows.langevin.LangevinWorkflow method) (atomistics.workflows.phonons.helper.PhonopyProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method)

A

analyse_results_for_elastic_matrix() (in module atomistics.workflows.elastic.helper) analyse_results_for_energy_volume_curve() (in module atomistics.workflows.evcurve.helper) analyse_results_for_harmonic_approximation() (in module atomistics.workflows.phonons.helper) analyse_results_for_quasi_harmonic_approximation() (in module atomistics.workflows.quasiharmonic) analyse_structures() (atomistics.workflows.elastic.workflow.ElasticMatrixWorkflow method) (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow method) (atomistics.workflows.interface.Workflow method) (atomistics.workflows.langevin.LangevinWorkflow method), [1] (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method) apply_strain() (in module atomistics.workflows.evcurve.helper) as_task_dict_evaluator() (in module atomistics.calculators.wrapper) ase_to_spglib() (in module atomistics.workflows.elastic.symmetry) ASEExecutor (class in atomistics.calculators.ase) atomistics module atomistics.calculators module atomistics.calculators.ase module atomistics.calculators.hessian module atomistics.calculators.interface module atomistics.calculators.lammps module atomistics.calculators.lammps.commands module atomistics.calculators.lammps.filecalculator module atomistics.calculators.lammps.helpers module atomistics.calculators.lammps.libcalculator module atomistics.calculators.lammps.melting module atomistics.calculators.lammps.shared module atomistics.calculators.vasp module atomistics.calculators.wrapper module atomistics.referencedata module atomistics.referencedata.wikipedia module atomistics.shared module atomistics.shared.import_warning module atomistics.shared.output module

atomistics.shared.parallel module atomistics.shared.thermal_expansion module atomistics.shared.tqdm_iterator module atomistics.workflows module atomistics.workflows.elastic module atomistics.workflows.elastic.elastic_moduli module atomistics.workflows.elastic.helper module atomistics.workflows.elastic.symmetry module atomistics.workflows.elastic.workflow module atomistics.workflows.evcurve module atomistics.workflows.evcurve.debye module atomistics.workflows.evcurve.fit module atomistics.workflows.evcurve.helper module atomistics.workflows.evcurve.thermo module atomistics.workflows.evcurve.workflow module atomistics.workflows.interface module atomistics.workflows.langevin module atomistics.workflows.molecular_dynamics module atomistics.workflows.phonons module atomistics.workflows.phonons.helper module atomistics.workflows.phonons.units module atomistics.workflows.phonons.workflow module atomistics.workflows.quasiharmonic module atomistics.workflows.structure_optimization module AVR (atomistics.shared.output.OutputElastic attribute) AVR() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method)

B

b_prime_eq (atomistics.shared.output.EquilibriumBulkModulDerivative attribute) b_prime_eq() (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) band_structure_dict (atomistics.shared.output.OutputPhonons attribute) band_structure_dict() (atomistics.workflows.phonons.helper.PhonopyProperties method) birch() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) birchmurnaghan_energy() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) bulkmodul_eq (atomistics.shared.output.EquilibriumBulkModul attribute)

bulkmodul_eq() (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) bulkmodul_hill (atomistics.shared.output.OutputElastic attribute) bulkmodul_hill() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) bulkmodul_reuss (atomistics.shared.output.OutputElastic attribute) bulkmodul_reuss() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) bulkmodul_voigt (atomistics.shared.output.OutputElastic attribute) bulkmodul_voigt() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method)

C

calc_forces_transformed() (in module atomistics.calculators.hessian) calc_molecular_dynamics_langevin_with_ase() (in module atomistics.calculators.ase) calc_molecular_dynamics_langevin_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) calc_molecular_dynamics_nph_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) calc_molecular_dynamics_npt_with_ase() (in module atomistics.calculators.ase) calc_molecular_dynamics_npt_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) calc_molecular_dynamics_nvt_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) calc_molecular_dynamics_thermal_expansion() (in module atomistics.workflows.molecular_dynamics) calc_molecular_dynamics_thermal_expansion_with_ase() (in module atomistics.calculators.ase) calc_molecular_dynamics_thermal_expansion_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) calc_static_with_ase() (in module atomistics.calculators.ase) calc_static_with_lammpsfile() (in module atomistics.calculators.lammps.filecalculator)

calc_static_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) calc_static_with_vasp() (in module atomistics.calculators.vasp) capitalize() (atomistics.calculators.interface.TaskEnum method) casefold() (atomistics.calculators.interface.TaskEnum method) cell (atomistics.shared.output.OutputMolecularDynamics attribute) cell() (atomistics.calculators.ase.ASEExecutor method) center() (atomistics.calculators.interface.TaskEnum method) check_force_constants() (in module atomistics.calculators.hessian) contour_entropy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) contour_pressure() (atomistics.workflows.evcurve.thermo.ThermoBulk method) convert_to_acceleration() (in module atomistics.workflows.langevin) copy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) count() (atomistics.calculators.interface.TaskEnum method)

D

damping_timescale (atomistics.workflows.langevin.LangevinWorkflow attribute) debye_function() (in module atomistics.workflows.evcurve.debye) debye_integral() (in module atomistics.workflows.evcurve.debye) debye_temperature (atomistics.workflows.evcurve.debye.DebyeModel property)

DebyeModel (class in atomistics.workflows.evcurve.debye) DebyeThermalProperties (class in atomistics.workflows.evcurve.debye) dynamical_matrix (atomistics.shared.output.OutputPhonons attribute) dynamical_matrix() (atomistics.workflows.phonons.helper.PhonopyProperties method) dynamical_matrix_at_q() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method)

E

elastic_matrix (atomistics.shared.output.OutputElastic attribute) elastic_matrix() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) elastic_matrix_eigval (atomistics.shared.output.OutputElastic attribute) elastic_matrix_eigval() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) elastic_matrix_inverse (atomistics.shared.output.OutputElastic attribute) elastic_matrix_inverse() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) ElasticMatrixWorkflow (class in atomistics.workflows.elastic.workflow) ElasticProperties (class in atomistics.workflows.elastic.elastic_moduli) encode() (atomistics.calculators.interface.TaskEnum method) endswith() (atomistics.calculators.interface.TaskEnum method) energies (atomistics.workflows.evcurve.thermo.ThermoBulk property) energy (atomistics.shared.output.OutputEnergyVolumeCurve attribute) (atomistics.shared.output.OutputStatic attribute) energy() (atomistics.calculators.ase.ASEExecutor method) (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) energy_eq (atomistics.shared.output.EquilibriumEnergy attribute) energy_eq() (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) energy_lst (atomistics.workflows.evcurve.fit.EnergyVolumeFit property) energy_pot (atomistics.shared.output.OutputMolecularDynamics attribute)

energy_pot() (atomistics.calculators.ase.ASEExecutor method) energy_tot (atomistics.shared.output.OutputMolecularDynamics attribute) energy_tot() (atomistics.calculators.ase.ASEExecutor method) energy_vib() (atomistics.workflows.evcurve.debye.DebyeModel method) EnergyVolumeCurveProperties (class in atomistics.workflows.evcurve.helper) EnergyVolumeCurveWorkflow (class in atomistics.workflows.evcurve.workflow) EnergyVolumeFit (class in atomistics.workflows.evcurve.fit) entropy (atomistics.shared.output.OutputThermodynamic attribute) (atomistics.workflows.evcurve.thermo.ThermoBulk property) entropy() (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method) EquilibriumBulkModul (class in atomistics.shared.output) EquilibriumBulkModulDerivative (class in atomistics.shared.output) EquilibriumEnergy (class in atomistics.shared.output) EquilibriumVolume (class in atomistics.shared.output) estimate_melting_temperature_using_bisection_CNA() (in module atomistics.calculators.lammps.melting) evaluate_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) evaluate_with_parallel_executor() (in module atomistics.shared.parallel) expandtabs() (atomistics.calculators.interface.TaskEnum method)

F

find() (atomistics.calculators.interface.TaskEnum method) find_symmetry_group_number() (in module atomistics.workflows.elastic.symmetry) fit() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) fit_dict (atomistics.shared.output.OutputEnergyVolumeCurve attribute) (atomistics.workflows.evcurve.fit.EnergyVolumeFit property) (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow property) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow property) fit_dict() (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) fit_eos_general() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) fit_equation_of_state() (in module atomistics.workflows.evcurve.fit) fit_ev_curve() (in module atomistics.workflows.evcurve.helper) fit_ev_curve_internal() (in module atomistics.workflows.evcurve.helper) fit_leastsq() (in module atomistics.workflows.evcurve.fit) fit_leastsq_eos() (in module atomistics.workflows.evcurve.fit)

fit_polynomial() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) (in module atomistics.workflows.evcurve.fit) fitfunction() (in module atomistics.workflows.evcurve.fit) force_constants (atomistics.shared.output.OutputPhonons attribute) force_constants() (atomistics.workflows.phonons.helper.PhonopyProperties method) forces (atomistics.shared.output.OutputMolecularDynamics attribute) (atomistics.shared.output.OutputStatic attribute) (atomistics.workflows.langevin.LangevinWorkflow attribute) forces() (atomistics.calculators.ase.ASEExecutor method) format() (atomistics.calculators.interface.TaskEnum method) format_map() (atomistics.calculators.interface.TaskEnum method) free_energy (atomistics.shared.output.OutputThermodynamic attribute) free_energy() (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method)

G

gamma (atomistics.workflows.langevin.LangevinWorkflow attribute) generate_structures() (atomistics.workflows.elastic.workflow.ElasticMatrixWorkflow method) (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow method) (atomistics.workflows.interface.Workflow method) (atomistics.workflows.langevin.LangevinWorkflow method), [1] (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method) GenericOutput (class in atomistics.calculators.lammps.filecalculator) get() (atomistics.shared.output.EquilibriumBulkModul method) (atomistics.shared.output.EquilibriumBulkModulDerivative method) (atomistics.shared.output.EquilibriumEnergy method) (atomistics.shared.output.EquilibriumVolume method) (atomistics.shared.output.Output method) (atomistics.shared.output.OutputElastic method) (atomistics.shared.output.OutputEnergyVolumeCurve method) (atomistics.shared.output.OutputMolecularDynamics method) (atomistics.shared.output.OutputPhonons method) (atomistics.shared.output.OutputStatic method) (atomistics.shared.output.OutputThermalExpansion method) (atomistics.shared.output.OutputThermodynamic method) get_AVR() (in module atomistics.workflows.elastic.elastic_moduli) get_band_structure() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (in module atomistics.workflows.phonons.helper) get_box_relax_command() (in module atomistics.calculators.lammps.shared) get_bulkmodul_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_bulkmodul_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_bulkmodul_voigt() (in module atomistics.workflows.elastic.elastic_moduli) get_C_from_A2() (in module atomistics.workflows.elastic.symmetry) get_debye_model() (in module atomistics.workflows.evcurve.debye) get_displacement() (in module atomistics.calculators.hessian) get_dynamical_matrix() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (in module atomistics.workflows.phonons.helper) get_elastic_matrix_eigval() (in module atomistics.workflows.elastic.elastic_moduli) get_elastic_matrix_inverse() (in module atomistics.workflows.elastic.elastic_moduli) get_elastic_properties() (in module atomistics.referencedata.wikipedia) get_energy() (atomistics.calculators.vasp.OutputParser method) get_energy_lst() (in module atomistics.workflows.evcurve.helper) get_energy_pot() (atomistics.calculators.lammps.filecalculator.GenericOutput method) (in module atomistics.calculators.hessian) get_energy_volume_curve_fit() (in module atomistics.workflows.evcurve.fit) get_entropy_p() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_entropy_v() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_error() (in module atomistics.workflows.evcurve.fit) get_first_half_step() (in module atomistics.workflows.langevin)

get_forces() (atomistics.calculators.lammps.filecalculator.GenericOutput method) (atomistics.calculators.vasp.OutputParser method) (in module atomistics.calculators.hessian) get_free_energy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_free_energy_classical() (in module atomistics.workflows.quasiharmonic) get_free_energy_p() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_hesse_matrix() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (in module atomistics.workflows.phonons.helper) get_initial_velocities() (in module atomistics.workflows.langevin) get_LAG_Strain_List() (in module atomistics.workflows.elastic.symmetry) get_minimum_energy_path() (atomistics.workflows.evcurve.thermo.ThermoBulk method) get_poissonsratio_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_poissonsratio_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_poissonsratio_voigt() (in module atomistics.workflows.elastic.elastic_moduli) get_pressure_times_volume() (in module atomistics.calculators.hessian) get_property() (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method) get_quantities_from_tasks() (in module atomistics.calculators.interface) get_shearmodul_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_shearmodul_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_shearmodul_voigt() (in module atomistics.workflows.elastic.elastic_moduli) get_stiffness_tensor() (in module atomistics.calculators.hessian) get_strains() (in module atomistics.workflows.evcurve.helper) get_stress() (atomistics.calculators.lammps.filecalculator.GenericOutput method) (atomistics.calculators.vasp.OutputParser method) get_supercell_matrix() (in module atomistics.workflows.phonons.helper) get_symmetry_family_from_SGN() (in module atomistics.workflows.elastic.symmetry) get_tasks_for_elastic_matrix() (in module atomistics.workflows.elastic.helper) get_tasks_for_energy_volume_curve() (in module atomistics.workflows.evcurve.helper) get_tasks_for_harmonic_approximation() (in module atomistics.workflows.phonons.helper) get_tasks_for_quasi_harmonic_approximation() (in module atomistics.workflows.quasiharmonic) get_thermal_expansion_output() (in module atomistics.shared.thermal_expansion) get_thermal_properties() (atomistics.workflows.evcurve.workflow.EnergyVolumeCurveWorkflow method) (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (atomistics.workflows.quasiharmonic.QuasiHarmonicWorkflow method) get_thermal_properties_for_energy_volume_curve() (in module atomistics.workflows.evcurve.debye) get_thermal_properties_for_harmonic_approximation() (in module atomistics.workflows.phonons.helper) get_thermal_properties_for_quasi_harmonic_approximation() (in module atomistics.workflows.quasiharmonic) get_thermo_bulk_model() (in module atomistics.workflows.evcurve.thermo) get_tqdm_iterator() (in module atomistics.shared.tqdm_iterator) get_volume() (atomistics.calculators.lammps.filecalculator.GenericOutput method) (atomistics.calculators.vasp.OutputParser method) get_volume_lst() (in module atomistics.workflows.evcurve.helper) get_youngsmodul_hill() (in module atomistics.workflows.elastic.elastic_moduli) get_youngsmodul_reuss() (in module atomistics.workflows.elastic.elastic_moduli) get_youngsmodul_voigt() (in module atomistics.workflows.elastic.elastic_moduli)

H

heat_capacity (atomistics.shared.output.OutputThermodynamic attribute) heat_capacity() (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method)

I

index() (atomistics.calculators.interface.TaskEnum method) interpolate() (atomistics.workflows.evcurve.debye.DebyeModel method) interpolate_energy() (atomistics.workflows.evcurve.fit.EnergyVolumeFit method) (in module atomistics.workflows.evcurve.fit) interpolate_volume() (atomistics.workflows.evcurve.thermo.ThermoBulk method) isalnum() (atomistics.calculators.interface.TaskEnum method) isalpha() (atomistics.calculators.interface.TaskEnum method) isascii() (atomistics.calculators.interface.TaskEnum method)

isdecimal() (atomistics.calculators.interface.TaskEnum method) isdigit() (atomistics.calculators.interface.TaskEnum method) isidentifier() (atomistics.calculators.interface.TaskEnum method) islower() (atomistics.calculators.interface.TaskEnum method) isnumeric() (atomistics.calculators.interface.TaskEnum method) isprintable() (atomistics.calculators.interface.TaskEnum method) isspace() (atomistics.calculators.interface.TaskEnum method) istitle() (atomistics.calculators.interface.TaskEnum method) isupper() (atomistics.calculators.interface.TaskEnum method)

J

join() (atomistics.calculators.interface.TaskEnum method)

K

keys() (atomistics.shared.output.EquilibriumBulkModul class method) (atomistics.shared.output.EquilibriumBulkModulDerivative class method) (atomistics.shared.output.EquilibriumEnergy class method) (atomistics.shared.output.EquilibriumVolume class method) (atomistics.shared.output.Output class method) (atomistics.shared.output.OutputElastic class method) (atomistics.shared.output.OutputEnergyVolumeCurve class method) (atomistics.shared.output.OutputMolecularDynamics class method) (atomistics.shared.output.OutputPhonons class method) (atomistics.shared.output.OutputStatic class method) (atomistics.shared.output.OutputThermalExpansion class method) (atomistics.shared.output.OutputThermodynamic class method)

L

lammps_calc_md() (in module atomistics.calculators.lammps.helpers) lammps_calc_md_step() (in module atomistics.calculators.lammps.helpers) lammps_run() (in module atomistics.calculators.lammps.helpers) lammps_shutdown() (in module atomistics.calculators.lammps.helpers) lammps_thermal_expansion_loop() (in module atomistics.calculators.lammps.helpers)

langevin_delta_v() (in module atomistics.workflows.langevin) LangevinWorkflow (class in atomistics.workflows.langevin) ljust() (atomistics.calculators.interface.TaskEnum method) lower() (atomistics.calculators.interface.TaskEnum method) lstrip() (atomistics.calculators.interface.TaskEnum method)

M

maketrans() (atomistics.calculators.interface.TaskEnum static method) masses (atomistics.workflows.langevin.LangevinWorkflow attribute) mesh_dict (atomistics.shared.output.OutputPhonons attribute) mesh_dict() (atomistics.workflows.phonons.helper.PhonopyProperties method) meshgrid() (atomistics.workflows.evcurve.thermo.ThermoBulk method) module atomistics atomistics.calculators atomistics.calculators.ase atomistics.calculators.hessian atomistics.calculators.interface atomistics.calculators.lammps atomistics.calculators.lammps.commands atomistics.calculators.lammps.filecalculator atomistics.calculators.lammps.helpers atomistics.calculators.lammps.libcalculator atomistics.calculators.lammps.melting atomistics.calculators.lammps.shared atomistics.calculators.vasp atomistics.calculators.wrapper atomistics.referencedata atomistics.referencedata.wikipedia atomistics.shared atomistics.shared.import_warning atomistics.shared.output atomistics.shared.parallel atomistics.shared.thermal_expansion atomistics.shared.tqdm_iterator atomistics.workflows atomistics.workflows.elastic atomistics.workflows.elastic.elastic_moduli atomistics.workflows.elastic.helper atomistics.workflows.elastic.symmetry atomistics.workflows.elastic.workflow atomistics.workflows.evcurve atomistics.workflows.evcurve.debye atomistics.workflows.evcurve.fit atomistics.workflows.evcurve.helper atomistics.workflows.evcurve.thermo atomistics.workflows.evcurve.workflow atomistics.workflows.interface atomistics.workflows.langevin atomistics.workflows.molecular_dynamics atomistics.workflows.phonons atomistics.workflows.phonons.helper atomistics.workflows.phonons.units atomistics.workflows.phonons.workflow atomistics.workflows.quasiharmonic atomistics.workflows.structure_optimization

murnaghan() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method)

N

num_atoms (atomistics.workflows.evcurve.thermo.ThermoBulk property)

num_steps (atomistics.workflows.evcurve.debye.DebyeModel property)

O

optimize_cell() (in module atomistics.workflows.structure_optimization) optimize_cell_with_vasp() (in module atomistics.calculators.vasp) optimize_positions() (in module atomistics.workflows.structure_optimization) optimize_positions_and_volume() (in module atomistics.workflows.structure_optimization) optimize_positions_and_volume_with_ase() (in module atomistics.calculators.ase) optimize_positions_and_volume_with_lammpsfile() (in module atomistics.calculators.lammps.filecalculator) optimize_positions_and_volume_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) optimize_positions_and_volume_with_vasp() (in module atomistics.calculators.vasp) optimize_positions_with_ase() (in module atomistics.calculators.ase) optimize_positions_with_lammpsfile() (in module atomistics.calculators.lammps.filecalculator) optimize_positions_with_lammpslib() (in module atomistics.calculators.lammps.libcalculator) optimize_positions_with_vasp() (in module atomistics.calculators.vasp)

optimize_volume() (in module atomistics.workflows.structure_optimization) optimize_volume_with_ase() (in module atomistics.calculators.ase) optimize_volume_with_vasp() (in module atomistics.calculators.vasp) Output (class in atomistics.shared.output) OutputElastic (class in atomistics.shared.output) OutputEnergyVolumeCurve (class in atomistics.shared.output) OutputMolecularDynamics (class in atomistics.shared.output) OutputParser (class in atomistics.calculators.vasp) OutputPhonons (class in atomistics.shared.output) OutputStatic (class in atomistics.shared.output) OutputThermalExpansion (class in atomistics.shared.output) OutputThermodynamic (class in atomistics.shared.output) overheat_fraction (atomistics.workflows.langevin.LangevinWorkflow attribute)

P

partition() (atomistics.calculators.interface.TaskEnum method) PhonopyProperties (class in atomistics.workflows.phonons.helper) PhonopyThermalProperties (class in atomistics.workflows.phonons.helper) PhonopyWorkflow (class in atomistics.workflows.phonons.workflow) plot_band_structure() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (in module atomistics.workflows.phonons.helper) plot_contourf() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_dos() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method) (in module atomistics.workflows.phonons.helper) plot_entropy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_free_energy() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_heat_capacity() (atomistics.workflows.evcurve.thermo.ThermoBulk method) plot_min_energy_path() (atomistics.workflows.evcurve.thermo.ThermoBulk method)

poissonsratio_hill (atomistics.shared.output.OutputElastic attribute) poissonsratio_hill() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) poissonsratio_reuss (atomistics.shared.output.OutputElastic attribute) poissonsratio_reuss() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) poissonsratio_voigt (atomistics.shared.output.OutputElastic attribute) poissonsratio_voigt() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) positions (atomistics.shared.output.OutputMolecularDynamics attribute) (atomistics.workflows.langevin.LangevinWorkflow attribute) positions() (atomistics.calculators.ase.ASEExecutor method) pouriertarantola() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) pressure (atomistics.shared.output.OutputMolecularDynamics attribute) (atomistics.workflows.evcurve.thermo.ThermoBulk property) pressure() (atomistics.calculators.ase.ASEExecutor method)

Q

QuasiHarmonicThermalProperties (class in atomistics.workflows.quasiharmonic)

QuasiHarmonicWorkflow (class in atomistics.workflows.quasiharmonic)

R

raise_warning() (in module atomistics.shared.import_warning) removeprefix() (atomistics.calculators.interface.TaskEnum method) removesuffix() (atomistics.calculators.interface.TaskEnum method) replace() (atomistics.calculators.interface.TaskEnum method) restore_magmoms() (in module atomistics.workflows.phonons.helper)

rfind() (atomistics.calculators.interface.TaskEnum method) rindex() (atomistics.calculators.interface.TaskEnum method) rjust() (atomistics.calculators.interface.TaskEnum method) rpartition() (atomistics.calculators.interface.TaskEnum method) rsplit() (atomistics.calculators.interface.TaskEnum method) rstrip() (atomistics.calculators.interface.TaskEnum method)

S

set_temperatures() (atomistics.workflows.evcurve.thermo.ThermoBulk method) set_volumes() (atomistics.workflows.evcurve.thermo.ThermoBulk method) shearmodul_hill (atomistics.shared.output.OutputElastic attribute) shearmodul_hill() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) shearmodul_reuss (atomistics.shared.output.OutputElastic attribute) shearmodul_reuss() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) shearmodul_voigt (atomistics.shared.output.OutputElastic attribute) shearmodul_voigt() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method)

split() (atomistics.calculators.interface.TaskEnum method) splitlines() (atomistics.calculators.interface.TaskEnum method) startswith() (atomistics.calculators.interface.TaskEnum method) stress (atomistics.shared.output.OutputStatic attribute) stress() (atomistics.calculators.ase.ASEExecutor method) strip() (atomistics.calculators.interface.TaskEnum method) structure (atomistics.workflows.langevin.LangevinWorkflow attribute) swapcase() (atomistics.calculators.interface.TaskEnum method) symmetry_analysis() (in module atomistics.workflows.elastic.symmetry)

T

TaskEnum (class in atomistics.calculators.interface) TaskOutputEnum (class in atomistics.calculators.interface) temperature (atomistics.shared.output.OutputMolecularDynamics attribute) (atomistics.workflows.langevin.LangevinWorkflow attribute) temperature() (atomistics.calculators.ase.ASEExecutor method) temperatures (atomistics.shared.output.OutputThermalExpansion attribute) (atomistics.workflows.evcurve.thermo.ThermoBulk property) temperatures() (atomistics.shared.thermal_expansion.ThermalExpansionProperties method) (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method)

ThermalExpansionProperties (class in atomistics.shared.thermal_expansion) ThermoBulk (class in atomistics.workflows.evcurve.thermo) time_step (atomistics.workflows.langevin.LangevinWorkflow attribute) title() (atomistics.calculators.interface.TaskEnum method) to_dict() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) total_dos_dict (atomistics.shared.output.OutputPhonons attribute) total_dos_dict() (atomistics.workflows.phonons.helper.PhonopyProperties method) translate() (atomistics.calculators.interface.TaskEnum method)

U

upper() (atomistics.calculators.interface.TaskEnum method)

V

velocities (atomistics.shared.output.OutputMolecularDynamics attribute) (atomistics.workflows.langevin.LangevinWorkflow attribute) velocities() (atomistics.calculators.ase.ASEExecutor method) vinet_energy() (atomistics.workflows.evcurve.fit.EnergyVolumeFit static method) volume (atomistics.shared.output.OutputEnergyVolumeCurve attribute) (atomistics.shared.output.OutputMolecularDynamics attribute) (atomistics.shared.output.OutputStatic attribute) (atomistics.workflows.evcurve.debye.DebyeModel property) volume() (atomistics.calculators.ase.ASEExecutor method) (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method)

volume_eq (atomistics.shared.output.EquilibriumVolume attribute) volume_eq() (atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties method) volume_lst (atomistics.workflows.evcurve.fit.EnergyVolumeFit property) volumes (atomistics.shared.output.OutputThermalExpansion attribute) (atomistics.workflows.evcurve.thermo.ThermoBulk property) volumes() (atomistics.shared.thermal_expansion.ThermalExpansionProperties method) (atomistics.workflows.evcurve.debye.DebyeThermalProperties method) (atomistics.workflows.phonons.helper.PhonopyThermalProperties method) (atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties method)

W

Workflow (class in atomistics.workflows.interface)

write_input() (in module atomistics.calculators.vasp) write_phonopy_force_constants() (atomistics.workflows.phonons.workflow.PhonopyWorkflow method)

Y

youngsmodul_hill (atomistics.shared.output.OutputElastic attribute) youngsmodul_hill() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) youngsmodul_reuss (atomistics.shared.output.OutputElastic attribute)

youngsmodul_reuss() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method) youngsmodul_voigt (atomistics.shared.output.OutputElastic attribute) youngsmodul_voigt() (atomistics.workflows.elastic.elastic_moduli.ElasticProperties method)

Z

zfill() (atomistics.calculators.interface.TaskEnum method)