API Reference
- Matscipy root
- Calculators
- Elasticity
full_3x3_to_Voigt_6_index()Voigt_6_to_full_3x3_strain()Voigt_6_to_full_3x3_stress()full_3x3_to_Voigt_6_strain()full_3x3_to_Voigt_6_stress()Voigt_6x6_to_full_3x3x3x3()full_3x3x3x3_to_Voigt_6x6()Voigt_6x6_to_cubic()cubic_to_Voigt_6x6()invariants()rotate_cubic_elastic_constants()rotate_elastic_constants()CubicElasticModulimeasure_triclinic_elastic_constants()generate_strained_configs()fit_elastic_constants()youngs_modulus()poisson_ratio()elastic_moduli()nonaffine_elastic_contribution()
- Neighbour lists
NeighbourhoodNeighbourhood.__init__()Neighbourhood.get_pairs()Neighbourhood.get_triplets()Neighbourhood.mask()Neighbourhood.make_result()Neighbourhood.compute_distances()Neighbourhood.connected_triplets()Neighbourhood.triplet_to_numbers()Neighbourhood.find_triplet_types()Neighbourhood.lexsort()Neighbourhood.double_neighbourhood()Neighbourhood.reverse_pair_indices()
CutoffNeighbourhoodCutoffNeighbourhood.__init__()CutoffNeighbourhood.get_pairs()CutoffNeighbourhood.get_triplets()CutoffNeighbourhood.double_neighbourhood()CutoffNeighbourhood.reverse_pair_indices()CutoffNeighbourhood.compute_distances()CutoffNeighbourhood.connected_triplets()CutoffNeighbourhood.find_triplet_types()CutoffNeighbourhood.lexsort()CutoffNeighbourhood.make_result()CutoffNeighbourhood.mask()CutoffNeighbourhood.triplet_to_numbers()
MolecularNeighbourhoodMolecularNeighbourhood.__init__()MolecularNeighbourhood.double_neighbourhood()MolecularNeighbourhood.moleculesMolecularNeighbourhood.pair_typeMolecularNeighbourhood.triplet_typeMolecularNeighbourhood.double_connectivity()MolecularNeighbourhood.complete_connectivity()MolecularNeighbourhood.get_pairs()MolecularNeighbourhood.get_triplets()MolecularNeighbourhood.find_triplet_types()MolecularNeighbourhood.reverse_pair_indices()MolecularNeighbourhood.compute_distances()MolecularNeighbourhood.connected_triplets()MolecularNeighbourhood.lexsort()MolecularNeighbourhood.make_result()MolecularNeighbourhood.mask()MolecularNeighbourhood.triplet_to_numbers()
mic()neighbour_list()triplet_list()find_indices_of_reversed_pairs()find_common_neighbours()
- Numerical
- Fracture Mechanics
- Dislocation
make_screw_cyl()make_edge_cyl()plot_vitek()show_NEB_configurations()show_configuration()get_elastic_constants()make_barrier_configurations()make_screw_cyl_kink()slice_long_dislo()compare_configurations()cost_function()fit_core_position()fit_core_position_images()screw_cyl_tetrahedral()screw_cyl_octahedral()BodyCenteredCubicTetrahedralFactoryBodyCenteredCubicTetrahedralFactory.xtal_nameBodyCenteredCubicTetrahedralFactory.bravais_basisBodyCenteredCubicTetrahedralFactory.align()BodyCenteredCubicTetrahedralFactory.atoms_in_unit_cellBodyCenteredCubicTetrahedralFactory.basis_factorBodyCenteredCubicTetrahedralFactory.calc_num_atoms()BodyCenteredCubicTetrahedralFactory.check_basis_volume()BodyCenteredCubicTetrahedralFactory.chop_toleranceBodyCenteredCubicTetrahedralFactory.convert_to_natural_basis()BodyCenteredCubicTetrahedralFactory.element_basisBodyCenteredCubicTetrahedralFactory.find_directions()BodyCenteredCubicTetrahedralFactory.find_ortho()BodyCenteredCubicTetrahedralFactory.get_lattice_constant()BodyCenteredCubicTetrahedralFactory.inside()BodyCenteredCubicTetrahedralFactory.int_basisBodyCenteredCubicTetrahedralFactory.inverse_basisBodyCenteredCubicTetrahedralFactory.inverse_basis_factorBodyCenteredCubicTetrahedralFactory.make_crystal_basis()BodyCenteredCubicTetrahedralFactory.make_list_of_atoms()BodyCenteredCubicTetrahedralFactory.make_unit_cell()BodyCenteredCubicTetrahedralFactory.otherBodyCenteredCubicTetrahedralFactory.print_directions_and_miller()BodyCenteredCubicTetrahedralFactory.process_element()BodyCenteredCubicTetrahedralFactory.put_atom()
BodyCenteredCubicOctahedralFactoryBodyCenteredCubicOctahedralFactory.xtal_nameBodyCenteredCubicOctahedralFactory.bravais_basisBodyCenteredCubicOctahedralFactory.align()BodyCenteredCubicOctahedralFactory.atoms_in_unit_cellBodyCenteredCubicOctahedralFactory.basis_factorBodyCenteredCubicOctahedralFactory.calc_num_atoms()BodyCenteredCubicOctahedralFactory.check_basis_volume()BodyCenteredCubicOctahedralFactory.chop_toleranceBodyCenteredCubicOctahedralFactory.convert_to_natural_basis()BodyCenteredCubicOctahedralFactory.element_basisBodyCenteredCubicOctahedralFactory.find_directions()BodyCenteredCubicOctahedralFactory.find_ortho()BodyCenteredCubicOctahedralFactory.get_lattice_constant()BodyCenteredCubicOctahedralFactory.inside()BodyCenteredCubicOctahedralFactory.int_basisBodyCenteredCubicOctahedralFactory.inverse_basisBodyCenteredCubicOctahedralFactory.inverse_basis_factorBodyCenteredCubicOctahedralFactory.make_crystal_basis()BodyCenteredCubicOctahedralFactory.make_list_of_atoms()BodyCenteredCubicOctahedralFactory.make_unit_cell()BodyCenteredCubicOctahedralFactory.otherBodyCenteredCubicOctahedralFactory.print_directions_and_miller()BodyCenteredCubicOctahedralFactory.process_element()BodyCenteredCubicOctahedralFactory.put_atom()
dipole_displacement_angle()get_u_img()make_screw_quadrupole()make_screw_quadrupole_kink()make_edge_cyl_001_100()read_dislo_QMMM()plot_bulk()ovito_dxa_straight_dislo_info()get_centering_mask()check_duplicates()CubicCrystalDislocationCubicCrystalDislocation.__init__()CubicCrystalDislocation.init_stroh()CubicCrystalDislocation.set_burgers()CubicCrystalDislocation.plot_unit_cell()CubicCrystalDislocation.displacements()CubicCrystalDislocation.build_cylinder()CubicCrystalDislocation.build_glide_configurations()CubicCrystalDislocation.build_impurity_cylinder()
BCCScrew111DislocationBCCScrew111Dislocation.__init__()BCCScrew111Dislocation.build_cylinder()BCCScrew111Dislocation.build_glide_configurations()BCCScrew111Dislocation.build_impurity_cylinder()BCCScrew111Dislocation.displacements()BCCScrew111Dislocation.init_stroh()BCCScrew111Dislocation.plot_unit_cell()BCCScrew111Dislocation.set_burgers()
BCCEdge111DislocationBCCEdge111Dislocation.__init__()BCCEdge111Dislocation.build_cylinder()BCCEdge111Dislocation.build_glide_configurations()BCCEdge111Dislocation.build_impurity_cylinder()BCCEdge111Dislocation.displacements()BCCEdge111Dislocation.init_stroh()BCCEdge111Dislocation.plot_unit_cell()BCCEdge111Dislocation.set_burgers()
BCCMixed111DislocationBCCMixed111Dislocation.__init__()BCCMixed111Dislocation.build_cylinder()BCCMixed111Dislocation.build_glide_configurations()BCCMixed111Dislocation.build_impurity_cylinder()BCCMixed111Dislocation.displacements()BCCMixed111Dislocation.init_stroh()BCCMixed111Dislocation.plot_unit_cell()BCCMixed111Dislocation.set_burgers()
BCCEdge100DislocationBCCEdge100Dislocation.__init__()BCCEdge100Dislocation.build_cylinder()BCCEdge100Dislocation.build_glide_configurations()BCCEdge100Dislocation.build_impurity_cylinder()BCCEdge100Dislocation.displacements()BCCEdge100Dislocation.init_stroh()BCCEdge100Dislocation.plot_unit_cell()BCCEdge100Dislocation.set_burgers()
BCCEdge100110DislocationBCCEdge100110Dislocation.__init__()BCCEdge100110Dislocation.build_cylinder()BCCEdge100110Dislocation.build_glide_configurations()BCCEdge100110Dislocation.build_impurity_cylinder()BCCEdge100110Dislocation.displacements()BCCEdge100110Dislocation.init_stroh()BCCEdge100110Dislocation.plot_unit_cell()BCCEdge100110Dislocation.set_burgers()
DiamondGlide30degreePartialDiamondGlide30degreePartial.__init__()DiamondGlide30degreePartial.build_cylinder()DiamondGlide30degreePartial.build_glide_configurations()DiamondGlide30degreePartial.build_impurity_cylinder()DiamondGlide30degreePartial.displacements()DiamondGlide30degreePartial.init_stroh()DiamondGlide30degreePartial.plot_unit_cell()DiamondGlide30degreePartial.set_burgers()
DiamondGlide90degreePartialDiamondGlide90degreePartial.__init__()DiamondGlide90degreePartial.build_cylinder()DiamondGlide90degreePartial.build_glide_configurations()DiamondGlide90degreePartial.build_impurity_cylinder()DiamondGlide90degreePartial.displacements()DiamondGlide90degreePartial.init_stroh()DiamondGlide90degreePartial.plot_unit_cell()DiamondGlide90degreePartial.set_burgers()
CubicCrystalDissociatedDislocationCubicCrystalDissociatedDislocation.__init__()CubicCrystalDissociatedDislocation.build_cylinder()CubicCrystalDissociatedDislocation.displacements()CubicCrystalDissociatedDislocation.build_glide_configurations()CubicCrystalDissociatedDislocation.build_impurity_cylinder()CubicCrystalDissociatedDislocation.init_stroh()CubicCrystalDissociatedDislocation.plot_unit_cell()CubicCrystalDissociatedDislocation.set_burgers()
DiamondGlideScrewDiamondGlide60DegreeDiamondGlide60Degree.__init__()DiamondGlide60Degree.build_cylinder()DiamondGlide60Degree.build_glide_configurations()DiamondGlide60Degree.build_impurity_cylinder()DiamondGlide60Degree.displacements()DiamondGlide60Degree.init_stroh()DiamondGlide60Degree.plot_unit_cell()DiamondGlide60Degree.set_burgers()
FCCScrewShockleyPartialFCCScrewShockleyPartial.__init__()FCCScrewShockleyPartial.build_cylinder()FCCScrewShockleyPartial.build_glide_configurations()FCCScrewShockleyPartial.build_impurity_cylinder()FCCScrewShockleyPartial.displacements()FCCScrewShockleyPartial.init_stroh()FCCScrewShockleyPartial.plot_unit_cell()FCCScrewShockleyPartial.set_burgers()
FCCScrew110DislocationFCCScrew110Dislocation.__init__()FCCScrew110Dislocation.build_cylinder()FCCScrew110Dislocation.build_glide_configurations()FCCScrew110Dislocation.build_impurity_cylinder()FCCScrew110Dislocation.displacements()FCCScrew110Dislocation.init_stroh()FCCScrew110Dislocation.plot_unit_cell()FCCScrew110Dislocation.set_burgers()
FCCEdgeShockleyPartialFCCEdgeShockleyPartial.__init__()FCCEdgeShockleyPartial.build_cylinder()FCCEdgeShockleyPartial.build_glide_configurations()FCCEdgeShockleyPartial.build_impurity_cylinder()FCCEdgeShockleyPartial.displacements()FCCEdgeShockleyPartial.init_stroh()FCCEdgeShockleyPartial.plot_unit_cell()FCCEdgeShockleyPartial.set_burgers()
FCCEdge110DislocationFCCEdge110Dislocation.__init__()FCCEdge110Dislocation.build_cylinder()FCCEdge110Dislocation.build_glide_configurations()FCCEdge110Dislocation.build_impurity_cylinder()FCCEdge110Dislocation.displacements()FCCEdge110Dislocation.init_stroh()FCCEdge110Dislocation.plot_unit_cell()FCCEdge110Dislocation.set_burgers()
FixedLineAtomsgamma_line()