mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/properties.py +2 -2
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/__init__.py +1 -1
- mat3ra/esse/models/core/__init__.py +1 -1
- mat3ra/esse/models/core/abstract/_2d_data.py +17 -0
- mat3ra/esse/models/core/abstract/_2d_plot.py +34 -0
- mat3ra/esse/models/core/abstract/_3d_grid.py +14 -0
- mat3ra/esse/models/core/abstract/_3d_tensor.py +19 -0
- mat3ra/esse/models/core/abstract/_3d_vector_basis.py +15 -0
- mat3ra/esse/models/core/abstract/__init__.py +1 -1
- mat3ra/esse/models/core/abstract/point.py +1 -1
- mat3ra/esse/models/core/abstract/vector.py +1 -1
- mat3ra/esse/models/core/primitive/_1d_data_series.py +13 -0
- mat3ra/esse/models/core/primitive/_3d_lattice.py +34 -0
- mat3ra/esse/models/core/primitive/__init__.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_3_booleans.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_3_numbers.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_ids.py +1 -1
- mat3ra/esse/models/core/primitive/array_of_strings.py +1 -1
- mat3ra/esse/models/core/primitive/axis.py +1 -1
- mat3ra/esse/models/core/primitive/group_info.py +1 -1
- mat3ra/esse/models/core/primitive/integer_one_or_zero.py +1 -1
- mat3ra/esse/models/core/primitive/integer_positive_single_digit.py +11 -0
- mat3ra/esse/models/core/primitive/linked_list/__init__.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/base_node.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/named_node.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +1 -1
- mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +1 -1
- mat3ra/esse/models/core/primitive/scalar.py +1 -1
- mat3ra/esse/models/core/primitive/slugified_entry.py +1 -1
- mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +1 -1
- mat3ra/esse/models/core/primitive/string.py +1 -1
- mat3ra/esse/models/core/reference/__init__.py +2 -2
- mat3ra/esse/models/core/reference/exabyte.py +1 -1
- mat3ra/esse/models/core/reference/experiment/__init__.py +1 -1
- mat3ra/esse/models/core/reference/experiment/condition.py +1 -1
- mat3ra/esse/models/core/reference/experiment/location.py +1 -1
- mat3ra/esse/models/core/reference/literature/__init__.py +1 -1
- mat3ra/esse/models/core/reference/literature/name.py +1 -1
- mat3ra/esse/models/core/reference/literature/pages.py +1 -1
- mat3ra/esse/models/core/reference/modeling/__init__.py +2 -2
- mat3ra/esse/models/core/reference/modeling/exabyte.py +2 -2
- mat3ra/esse/models/core/reusable/__init__.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/__init__.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/value_number.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data/value_string.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_orbital.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_scalars.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_strings.py +1 -1
- mat3ra/esse/models/core/reusable/atomic_vectors.py +1 -1
- mat3ra/esse/models/core/reusable/band_gap.py +1 -1
- mat3ra/esse/models/core/reusable/categories.py +1 -1
- mat3ra/esse/models/core/reusable/category_path.py +1 -1
- mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +1 -1
- mat3ra/esse/models/core/reusable/energy.py +3 -3
- mat3ra/esse/models/core/reusable/file_metadata.py +1 -1
- mat3ra/esse/models/core/reusable/frequency_function_matrix.py +1 -1
- mat3ra/esse/models/core/reusable/object_storage_container_data.py +1 -1
- mat3ra/esse/models/definitions/__init__.py +1 -1
- mat3ra/esse/models/definitions/constants.py +40 -0
- mat3ra/esse/models/definitions/units.py +4 -4
- mat3ra/esse/models/element.py +11 -12
- mat3ra/esse/models/in_memory_entity/__init__.py +1 -1
- mat3ra/esse/models/in_memory_entity/base.py +2 -35
- mat3ra/esse/models/in_memory_entity/defaultable.py +2 -35
- mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +61 -0
- mat3ra/esse/models/in_memory_entity/named.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +2 -35
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +1 -34
- mat3ra/esse/models/job/__init__.py +15 -630
- mat3ra/esse/models/job/base.py +2 -34
- mat3ra/esse/models/job/compute.py +1 -1
- mat3ra/esse/models/material/__init__.py +46 -76
- mat3ra/esse/models/material/consistency_check.py +40 -0
- mat3ra/esse/models/material/conventional.py +1 -1
- mat3ra/esse/models/method/__init__.py +1 -1
- mat3ra/esse/models/method/categorized_method.py +1 -1
- mat3ra/esse/models/method/method_parameters.py +1 -1
- mat3ra/esse/models/method/unit_method.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/diff/fd.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +1 -1
- mat3ra/esse/models/methods_category/mathematical/regression.py +1 -1
- mat3ra/esse/models/methods_category/physical/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +1 -1
- mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/localorbital.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/regression.py +1 -1
- mat3ra/esse/models/methods_directory/legacy/unknown.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/cg.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/davidson.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/data.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +1 -1
- mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +1 -1
- mat3ra/esse/models/methods_directory/physical/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/dunning.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/other.py +1 -1
- mat3ra/esse/models/methods_directory/physical/ao/pople.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/file.py +1 -1
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +1 -1
- mat3ra/esse/models/methods_directory/physical/pw.py +1 -1
- mat3ra/esse/models/methods_directory/physical/smearing.py +1 -1
- mat3ra/esse/models/methods_directory/physical/tetrahedron.py +1 -1
- mat3ra/esse/models/model/__init__.py +1 -1
- mat3ra/esse/models/model/categorized_model.py +1 -1
- mat3ra/esse/models/model/mixins/__init__.py +1 -1
- mat3ra/esse/models/model/mixins/dft/__init__.py +1 -3
- mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/enum_options.py +1 -1
- mat3ra/esse/models/model/mixins/dft/gga_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/lda_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dft/mgga_functional.py +1 -1
- mat3ra/esse/models/model/mixins/dispersion_correction.py +1 -1
- mat3ra/esse/models/model/mixins/enum_options.py +1 -1
- mat3ra/esse/models/model/mixins/hubbard.py +1 -1
- mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +1 -1
- mat3ra/esse/models/model/mixins/spin_polarization.py +1 -1
- mat3ra/esse/models/model/model_parameters.py +1 -1
- mat3ra/esse/models/model/model_without_method.py +1 -1
- mat3ra/esse/models/models_category/__init__.py +1 -1
- mat3ra/esse/models/models_category/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/abin/gw.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/enum_options.py +1 -1
- mat3ra/esse/models/models_category/pb/qm/semp.py +1 -1
- mat3ra/esse/models/models_category/st/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/enum_options.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/__init__.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/enum_options.py +1 -1
- mat3ra/esse/models/models_category/st/det/ml/re.py +1 -1
- mat3ra/esse/models/models_category/st/enum_options.py +1 -1
- mat3ra/esse/models/models_directory/__init__.py +1 -1
- mat3ra/esse/models/models_directory/double_hybrid.py +1 -1
- mat3ra/esse/models/models_directory/gga.py +1 -1
- mat3ra/esse/models/models_directory/gw.py +1 -1
- mat3ra/esse/models/models_directory/hybrid.py +1 -1
- mat3ra/esse/models/models_directory/lda.py +1 -1
- mat3ra/esse/models/models_directory/legacy/__init__.py +1 -1
- mat3ra/esse/models/models_directory/legacy/dft.py +1 -1
- mat3ra/esse/models/models_directory/legacy/ml.py +1 -1
- mat3ra/esse/models/models_directory/legacy/unknown.py +1 -1
- mat3ra/esse/models/models_directory/mgga.py +1 -1
- mat3ra/esse/models/models_directory/re.py +1 -1
- mat3ra/esse/models/project.py +1 -34
- mat3ra/esse/models/properties_directory/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/derived_properties.py +12 -13
- mat3ra/esse/models/properties_directory/electronic_configuration.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +5 -6
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +5 -6
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -11
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -5
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +6 -15
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +5 -5
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +3 -3
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +4 -4
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +27 -27
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +5 -5
- mat3ra/esse/models/properties_directory/scalar/__init__.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/pressure.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_force.py +1 -1
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mat3ra_esse-2025.4.3.post0.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
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470
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mat3ra_esse-2025.4.3.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
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|
471
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mat3ra_esse-2025.4.3.post0.dist-info/RECORD,,
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