Index

A

adjust_forces() (matscipy.fracture_mechanics.crack.ConstantStrainRate method) adjust_positions() (matscipy.fracture_mechanics.crack.ConstantStrainRate method) all_brackets (matscipy.surface.MillerIndex attribute) allow_reuse_address (matscipy.socketcalc.AtomsServerSync attribute) angle() (matscipy.surface.MillerIndex method) angle_between() (in module matscipy.surface) angle_distribution() (in module matscipy.angle_distribution) apply_strain() (matscipy.fracture_mechanics.crack.ConstantStrainRate method)

array_inverse() (in module matscipy.atomic_strain) as3() (matscipy.surface.MillerIndex method) as4() (matscipy.surface.MillerIndex method) atomic_strain() (in module matscipy.atomic_strain) AtomsRequestHandler (class in matscipy.socketcalc) AtomsServer (in module matscipy.socketcalc) AtomsServerAsync (class in matscipy.socketcalc) AtomsServerSync (class in matscipy.socketcalc)

B

brackets (matscipy.surface.MillerIndex attribute)

C

calculate() (matscipy.calculators.eam.calculator.EAM method) (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid method) (matscipy.socketcalc.SocketCalculator method) calculate_hessian_matrix() (matscipy.calculators.eam.calculator.EAM method) CastepClient (class in matscipy.socketcalc) centerline_stress() (in module matscipy.contact_mechanics.Hertz) Client (class in matscipy.socketcalc) cluster() (in module matscipy.fracture_mechanics.clusters) compliance() (matscipy.elasticity.CubicElasticModuli method)

ConstantStrainRate (class in matscipy.fracture_mechanics.crack) copy() (matscipy.fracture_mechanics.crack.ConstantStrainRate method) cosine() (matscipy.surface.MillerIndex method) crack_tip_position() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) crack_tip_position_y() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) cross() (matscipy.surface.MillerIndex method) cubic_to_Voigt_6x6() (in module matscipy.elasticity) CubicCrystalCrack (class in matscipy.fracture_mechanics.crack) CubicElasticModuli (class in matscipy.elasticity) cutoff() (matscipy.calculators.eam.calculator.EAM property)

D

default_parameters (matscipy.calculators.eam.calculator.EAM attribute) (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid attribute) (matscipy.socketcalc.SocketCalculator attribute) deformation_gradient() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method) deformation_gradient_from_cartesian_coordinates() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) deformation_gradient_from_cylinder_coordinates() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) deformation_gradient_residual() (in module matscipy.fracture_mechanics.crack)

deformation_gradient_residuals() (in module matscipy.fracture_mechanics.crack) diamond() (in module matscipy.fracture_mechanics.clusters) displacement_residual() (in module matscipy.fracture_mechanics.crack) displacement_residuals() (in module matscipy.fracture_mechanics.crack) displacements() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method) displacements_from_cartesian_coordinates() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) displacements_from_cylinder_coordinates() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method)

E

EAM (class in matscipy.calculators.eam.calculator) elastic_moduli() (in module matscipy.elasticity) energy_virial_and_forces() (matscipy.calculators.eam.calculator.EAM method)

extend_strip() (in module matscipy.fracture_mechanics.idealbrittlesolid) extra_args() (matscipy.socketcalc.CastepClient method) (matscipy.socketcalc.Client method)

F

fcc() (in module matscipy.fracture_mechanics.clusters) find_crack_tip() (in module matscipy.fracture_mechanics.idealbrittlesolid) find_indices_of_reversed_pairs() (in module matscipy.neighbours) find_tip_broken_bonds() (in module matscipy.fracture_mechanics.crack) find_tip_coordination() (in module matscipy.fracture_mechanics.crack) find_tip_stress_field() (in module matscipy.fracture_mechanics.crack) find_triangles_2d() (in module matscipy.fracture_mechanics.idealbrittlesolid)

fit_crack_stress_field() (in module matscipy.fracture_mechanics.crack) fit_elastic_constants() (in module matscipy.elasticity) flatten() (in module matscipy.logger) flush() (matscipy.logger.Logger method) full_3x3_to_Voigt_6_index() (in module matscipy.elasticity) full_3x3_to_Voigt_6_strain() (in module matscipy.elasticity) full_3x3_to_Voigt_6_stress() (in module matscipy.elasticity) full_3x3x3x3_to_Voigt_6x6() (in module matscipy.elasticity)

G

G_to_strain() (in module matscipy.fracture_mechanics.crack) gcd() (in module matscipy.surface) generate_strained_configs() (in module matscipy.elasticity) get_D_square_min() (in module matscipy.atomic_strain) get_delta_plus_epsilon() (in module matscipy.atomic_strain) get_delta_plus_epsilon_dgesv() (in module matscipy.atomic_strain) get_elastic_moduli() (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid method) get_energy_release_rate() (in module matscipy.fracture_mechanics.crack) get_logfile() (matscipy.logger.Logger method)

get_poisson_ratio() (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid method) get_results() (matscipy.socketcalc.AtomsServerSync method) get_strain() (in module matscipy.fracture_mechanics.crack) get_stress_intensity_factor() (in module matscipy.fracture_mechanics.crack) get_stresses() (matscipy.fracture_mechanics.crack.IsotropicStressField method) get_wave_speeds() (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid method) get_XIJ() (in module matscipy.atomic_strain) get_YIJ() (in module matscipy.atomic_strain) get_youngs_modulus() (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid method)

H

handle() (matscipy.socketcalc.AtomsRequestHandler method) has_logfile() (matscipy.logger.Logger method) has_parameter() (in module matscipy)

hat() (matscipy.surface.MillerIndex method) hdr_str() (in module matscipy.logger) hdrfmt_str() (in module matscipy.logger) hydrogenate() (in module matscipy.hydrogenate)

I

IdealBrittleSolid (class in matscipy.fracture_mechanics.idealbrittlesolid) implemented_properties (matscipy.calculators.eam.calculator.EAM attribute) (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid attribute) (matscipy.socketcalc.SocketCalculator attribute) invariants() (in module matscipy.elasticity)

is_compatible() (matscipy.socketcalc.Client method) (matscipy.socketcalc.QMClient method) isotropic_modeI_crack_tip_displacement_field() (in module matscipy.fracture_mechanics.crack) isotropic_modeI_crack_tip_stress_field() (in module matscipy.fracture_mechanics.crack) IsotropicStressField (class in matscipy.fracture_mechanics.crack) iteration_finished() (matscipy.logger.Logger method)

J

J_integral() (in module matscipy.fracture_mechanics.energy_release)

join_all() (matscipy.socketcalc.AtomsServerSync method)

K

k1g() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method)

k1gsqG() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method)

L

latex() (matscipy.surface.MillerIndex method)

Logger (class in matscipy.logger)

M

make_unit_slab() (in module matscipy.surface) matscipy module matscipy.angle_distribution module matscipy.atomic_strain module matscipy.calculators module matscipy.calculators.eam module matscipy.calculators.eam.calculator module matscipy.contact_mechanics module matscipy.contact_mechanics.DMT module matscipy.contact_mechanics.greens_function module matscipy.contact_mechanics.Hertz module matscipy.contact_mechanics.JKR module matscipy.elasticity module matscipy.fracture_mechanics module matscipy.fracture_mechanics.clusters module matscipy.fracture_mechanics.crack module matscipy.fracture_mechanics.crackpathsel module matscipy.fracture_mechanics.energy_release module matscipy.fracture_mechanics.idealbrittlesolid module matscipy.hydrogenate module matscipy.io module

matscipy.logger module matscipy.neighbours module matscipy.rings module matscipy.socketcalc module matscipy.surface module measure_triclinic_elastic_constants() (in module matscipy.elasticity) mic() (in module matscipy.neighbours) MillerDirection() (in module matscipy.surface) MillerIndex (class in matscipy.surface) MillerPlane() (in module matscipy.surface) min_ccg() (in module matscipy.contact_mechanics.greens_function) module matscipy matscipy.angle_distribution matscipy.atomic_strain matscipy.calculators matscipy.calculators.eam matscipy.calculators.eam.calculator matscipy.contact_mechanics matscipy.contact_mechanics.DMT matscipy.contact_mechanics.greens_function matscipy.contact_mechanics.Hertz matscipy.contact_mechanics.JKR matscipy.elasticity matscipy.fracture_mechanics matscipy.fracture_mechanics.clusters matscipy.fracture_mechanics.crack matscipy.fracture_mechanics.crackpathsel matscipy.fracture_mechanics.energy_release matscipy.fracture_mechanics.idealbrittlesolid matscipy.hydrogenate matscipy.io matscipy.logger matscipy.neighbours matscipy.rings matscipy.socketcalc matscipy.surface

N

name (matscipy.calculators.eam.calculator.EAM attribute) (matscipy.socketcalc.SocketCalculator attribute) neighbour_list() (in module matscipy.neighbours)

norm() (matscipy.surface.MillerIndex method) normalised() (matscipy.surface.MillerIndex method) numfmt_str() (in module matscipy.logger)

P

pack_atoms_to_reftraj_str() (in module matscipy.socketcalc) pack_atoms_to_xyz_str() (in module matscipy.socketcalc) pack_results_to_reftraj_output_str() (in module matscipy.socketcalc) parameter() (in module matscipy) parse() (matscipy.surface.MillerIndex class method) plane_spacing() (matscipy.surface.MillerIndex method) plot_stress_fields() (in module matscipy.fracture_mechanics.crack) point_displacement__periodic() (in module matscipy.contact_mechanics.greens_function) point_traction__nonperiodic() (in module matscipy.contact_mechanics.greens_function)

poisson_ratio() (in module matscipy.elasticity) postprocess() (matscipy.socketcalc.CastepClient method) (matscipy.socketcalc.Client method) (matscipy.socketcalc.VaspClient method) pr() (matscipy.logger.Logger method) preprocess() (matscipy.socketcalc.CastepClient method) (matscipy.socketcalc.Client method) (matscipy.socketcalc.VaspClient method) print_crack_system() (in module matscipy.fracture_mechanics.crack) put() (matscipy.socketcalc.AtomsServerSync method)

Q

QMClient (class in matscipy.socketcalc)

QUIPClient (class in matscipy.socketcalc)

R

radius() (in module matscipy.contact_mechanics.JKR) radius_and_pressure() (in module matscipy.contact_mechanics.DMT) (in module matscipy.contact_mechanics.Hertz) real_to_reciprocal_space() (in module matscipy.contact_mechanics.greens_function) RectilinearAnisotropicCrack (class in matscipy.fracture_mechanics.crack)

ring_statistics() (in module matscipy.rings) rotate() (matscipy.elasticity.CubicElasticModuli method) rotate_cubic_elastic_constants() (in module matscipy.elasticity) rotate_elastic_constants() (in module matscipy.elasticity) rtheta() (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method)

S

sc() (in module matscipy.fracture_mechanics.clusters) scale_displacements() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) server_activate() (matscipy.socketcalc.AtomsServerSync method) set_constraints() (in module matscipy.fracture_mechanics.idealbrittlesolid) set_groups() (in module matscipy.fracture_mechanics.clusters) set_initial_velocities() (in module matscipy.fracture_mechanics.idealbrittlesolid) set_logfile() (matscipy.logger.Logger method) set_outevery() (matscipy.logger.Logger method) set_plane_strain() (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method) set_plane_stress() (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method) set_reference_crystal() (matscipy.fracture_mechanics.idealbrittlesolid.IdealBrittleSolid method) shutdown() (matscipy.socketcalc.AtomsServerAsync method) (matscipy.socketcalc.AtomsServerSync method) (matscipy.socketcalc.Client method) (matscipy.socketcalc.SocketCalculator method) shutdown_clients() (matscipy.socketcalc.AtomsServerAsync method) (matscipy.socketcalc.AtomsServerSync method) simplified() (matscipy.surface.MillerIndex method)

simplify() (matscipy.surface.MillerIndex method) SocketCalculator (class in matscipy.socketcalc) square_pressure__nonperiodic() (in module matscipy.contact_mechanics.greens_function) st() (matscipy.logger.Logger method) start() (matscipy.socketcalc.Client method) start_or_restart() (matscipy.socketcalc.Client method) stiffness() (matscipy.elasticity.CubicElasticModuli method) strain_to_G() (in module matscipy.fracture_mechanics.crack) stress() (in module matscipy.contact_mechanics.Hertz) stress_Cartesian() (in module matscipy.contact_mechanics.Hertz) stress_for_tangential_loading() (in module matscipy.contact_mechanics.Hertz) stresses() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) (matscipy.fracture_mechanics.crack.RectilinearAnisotropicCrack method) stresses_from_cartesian_coordinates() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) stresses_from_cylinder_coordinates() (matscipy.fracture_mechanics.crack.CubicCrystalCrack method) surface_displacements() (in module matscipy.contact_mechanics.DMT) (in module matscipy.contact_mechanics.Hertz) surface_stress() (in module matscipy.contact_mechanics.DMT) (in module matscipy.contact_mechanics.Hertz)

T

thin_strip_displacement_y() (in module matscipy.fracture_mechanics.crack)

tol (matscipy.elasticity.CubicElasticModuli attribute) triangular_lattice_slab() (in module matscipy.fracture_mechanics.idealbrittlesolid)

U

unpack_reftraj_output_str_to_results() (in module matscipy.socketcalc)

unpack_reftraj_str_to_atoms() (in module matscipy.socketcalc) unpack_xyz_str_to_results() (in module matscipy.socketcalc)

V

VaspClient (class in matscipy.socketcalc) Voigt_6_to_full_3x3_strain() (in module matscipy.elasticity)

Voigt_6_to_full_3x3_stress() (in module matscipy.elasticity) Voigt_6x6_to_cubic() (in module matscipy.elasticity) Voigt_6x6_to_full_3x3x3x3() (in module matscipy.elasticity)

W

wait_for_shutdown() (matscipy.socketcalc.Client method) warn() (matscipy.logger.Logger method) write_input_files() (matscipy.socketcalc.CastepClient method) (matscipy.socketcalc.Client method) (matscipy.socketcalc.QUIPClient method) (matscipy.socketcalc.VaspClient method)

Y

youngs_modulus() (in module matscipy.elasticity)