@mat3ra/esse 2024.3.22-0 → 2024.3.25-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/{build_schemas.js → build_schemas.ts} +3 -2
- package/dist/js/utils/ajv.js +4 -0
- package/package.json +26 -29
- package/schema/system/timestampable.json +2 -16
- package/src/js/utils/ajv.ts +5 -1
- package/tsconfig-transpile.json +3 -0
- package/tsconfig.json +1 -5
- package/dist/js/example/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
- package/dist/js/example/3pse/file/applications/espresso/7.2/pw.x.json +0 -94
- package/dist/js/example/core/abstract/2d_data.json +0 -19
- package/dist/js/example/core/abstract/2d_plot.json +0 -26
- package/dist/js/example/core/abstract/3d_grid.json +0 -12
- package/dist/js/example/core/abstract/3d_tensor.json +0 -17
- package/dist/js/example/core/abstract/3d_vector_basis.json +0 -17
- package/dist/js/example/core/abstract/point.json +0 -5
- package/dist/js/example/core/abstract/vector.json +0 -5
- package/dist/js/example/core/primitive/1d_data_series.json +0 -12
- package/dist/js/example/core/primitive/3d_lattice.json +0 -8
- package/dist/js/example/core/primitive/array_of_3_booleans.json +0 -5
- package/dist/js/example/core/primitive/array_of_3_numbers.json +0 -5
- package/dist/js/example/core/primitive/array_of_ids.json +0 -8
- package/dist/js/example/core/primitive/axis.json +0 -4
- package/dist/js/example/core/primitive/scalar.json +0 -3
- package/dist/js/example/core/primitive/string.json +0 -3
- package/dist/js/example/core/reference/experiment/condition.json +0 -12
- package/dist/js/example/core/reference/experiment/location.json +0 -4
- package/dist/js/example/core/reference/experiment.json +0 -38
- package/dist/js/example/core/reference/literature/name.json +0 -5
- package/dist/js/example/core/reference/literature/pages.json +0 -4
- package/dist/js/example/core/reference/literature.json +0 -10
- package/dist/js/example/core/reference/modeling/exabyte.json +0 -9
- package/dist/js/example/core/reference/modeling.json +0 -9
- package/dist/js/example/core/reference.json +0 -9
- package/dist/js/example/core/reusable/atomic_vectors.json +0 -18
- package/dist/js/example/core/reusable/band_gap.json +0 -16
- package/dist/js/example/core/reusable/energy.json +0 -5
- package/dist/js/example/core/reusable/file_metadata.json +0 -5
- package/dist/js/example/core/reusable/object_storage_container_data.json +0 -8
- package/dist/js/example/element.json +0 -17
- package/dist/js/example/job/compute.json +0 -26
- package/dist/js/example/job.json +0 -183
- package/dist/js/example/material.json +0 -128
- package/dist/js/example/method/categorized_method.json +0 -47
- package/dist/js/example/method/method_parameters.json +0 -3
- package/dist/js/example/method.json +0 -7
- package/dist/js/example/methods_directory/legacy/localorbital.json +0 -4
- package/dist/js/example/methods_directory/legacy/pseudopotential.json +0 -4
- package/dist/js/example/methods_directory/legacy/regression.json +0 -61
- package/dist/js/example/methods_directory/legacy/unknown.json +0 -4
- package/dist/js/example/methods_directory/mathematical/cg.json +0 -10
- package/dist/js/example/methods_directory/mathematical/regression.json +0 -65
- package/dist/js/example/methods_directory/physical/ao/dunning.json +0 -13
- package/dist/js/example/methods_directory/physical/psp/file.json +0 -54
- package/dist/js/example/methods_directory/physical/psp.json +0 -67
- package/dist/js/example/methods_directory/physical/pw.json +0 -9
- package/dist/js/example/methods_directory/physical/smearing.json +0 -10
- package/dist/js/example/methods_directory/physical/tetrahedron.json +0 -10
- package/dist/js/example/model/categorized_model.json +0 -77
- package/dist/js/example/model/model_parameters.json +0 -7
- package/dist/js/example/model.json +0 -11
- package/dist/js/example/models_category/pb/qm/abin/gw.json +0 -7
- package/dist/js/example/models_category/pb/qm/dft/ksdft.json +0 -6
- package/dist/js/example/models_category/pb/qm/semp.json +0 -5
- package/dist/js/example/models_directory/gga.json +0 -15
- package/dist/js/example/models_directory/gw.json +0 -15
- package/dist/js/example/models_directory/hybrid.json +0 -15
- package/dist/js/example/models_directory/lda.json +0 -15
- package/dist/js/example/models_directory/legacy/dft.json +0 -12
- package/dist/js/example/models_directory/legacy/ml.json +0 -11
- package/dist/js/example/models_directory/legacy/unknown.json +0 -11
- package/dist/js/example/models_directory/re.json +0 -10
- package/dist/js/example/project.json +0 -25
- package/dist/js/example/properties_directory/electronic_configuration.json +0 -4
- package/dist/js/example/properties_directory/elemental/atomic_radius.json +0 -4
- package/dist/js/example/properties_directory/elemental/electronegativity.json +0 -4
- package/dist/js/example/properties_directory/elemental/ionization_potential.json +0 -4
- package/dist/js/example/properties_directory/non_scalar/band_gaps.json +0 -25
- package/dist/js/example/properties_directory/non_scalar/band_structure.json +0 -47
- package/dist/js/example/properties_directory/non_scalar/charge_density_profile.json +0 -22
- package/dist/js/example/properties_directory/non_scalar/density_of_states.json +0 -55
- package/dist/js/example/properties_directory/non_scalar/dielectric_tensor.json +0 -133
- package/dist/js/example/properties_directory/non_scalar/file_content.json +0 -13
- package/dist/js/example/properties_directory/non_scalar/hubbard_u.json +0 -24
- package/dist/js/example/properties_directory/non_scalar/hubbard_v.json +0 -22
- package/dist/js/example/properties_directory/non_scalar/hubbard_v_nn.json +0 -24
- package/dist/js/example/properties_directory/non_scalar/phonon_dispersions.json +0 -41
- package/dist/js/example/properties_directory/non_scalar/phonon_dos.json +0 -37
- package/dist/js/example/properties_directory/non_scalar/potential_profile.json +0 -32
- package/dist/js/example/properties_directory/non_scalar/reaction_energy_profile.json +0 -30
- package/dist/js/example/properties_directory/non_scalar/stress_tensor.json +0 -21
- package/dist/js/example/properties_directory/non_scalar/total_energy_contributions.json +0 -44
- package/dist/js/example/properties_directory/non_scalar/vibrational_spectrum.json +0 -25
- package/dist/js/example/properties_directory/scalar/electron_affinity.json +0 -5
- package/dist/js/example/properties_directory/scalar/fermi_energy.json +0 -5
- package/dist/js/example/properties_directory/scalar/formation_energy.json +0 -5
- package/dist/js/example/properties_directory/scalar/ionization_potential.json +0 -5
- package/dist/js/example/properties_directory/scalar/pressure.json +0 -5
- package/dist/js/example/properties_directory/scalar/reaction_energy_barrier.json +0 -5
- package/dist/js/example/properties_directory/scalar/surface_energy.json +0 -5
- package/dist/js/example/properties_directory/scalar/total_energy.json +0 -5
- package/dist/js/example/properties_directory/scalar/total_force.json +0 -5
- package/dist/js/example/properties_directory/scalar/valence_band_offset.json +0 -5
- package/dist/js/example/properties_directory/scalar/zero_point_energy.json +0 -5
- package/dist/js/example/properties_directory/structural/atomic_forces.json +0 -22
- package/dist/js/example/properties_directory/structural/basis/atomic_constraints.json +0 -21
- package/dist/js/example/properties_directory/structural/basis/atomic_coordinate.json +0 -8
- package/dist/js/example/properties_directory/structural/basis/atomic_coordinates.json +0 -21
- package/dist/js/example/properties_directory/structural/basis/atomic_element.json +0 -4
- package/dist/js/example/properties_directory/structural/basis/bonds.json +0 -24
- package/dist/js/example/properties_directory/structural/basis.json +0 -46
- package/dist/js/example/properties_directory/structural/density.json +0 -5
- package/dist/js/example/properties_directory/structural/elemental_ratio.json +0 -5
- package/dist/js/example/properties_directory/structural/inchi.json +0 -4
- package/dist/js/example/properties_directory/structural/inchi_key.json +0 -4
- package/dist/js/example/properties_directory/structural/lattice/lattice_bravais.json +0 -13
- package/dist/js/example/properties_directory/structural/lattice/lattice_vectors.json +0 -19
- package/dist/js/example/properties_directory/structural/lattice.json +0 -33
- package/dist/js/example/properties_directory/structural/magnetic_moments.json +0 -22
- package/dist/js/example/properties_directory/structural/molecular_pattern.json +0 -71
- package/dist/js/example/properties_directory/structural/p_norm.json +0 -5
- package/dist/js/example/properties_directory/structural/symmetry.json +0 -9
- package/dist/js/example/properties_directory/structural/volume.json +0 -5
- package/dist/js/example/properties_directory/workflow/convergence/electronic.json +0 -15
- package/dist/js/example/properties_directory/workflow/convergence/ionic.json +0 -20
- package/dist/js/example/properties_directory/workflow/convergence/kpoint.json +0 -22
- package/dist/js/example/property/base.json +0 -31
- package/dist/js/example/software/application.json +0 -7
- package/dist/js/example/software/executable.json +0 -20
- package/dist/js/example/software/flavor.json +0 -9
- package/dist/js/example/software/template.json +0 -14
- package/dist/js/example/software_directory/ml/exabyteml.json +0 -6
- package/dist/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -20
- package/dist/js/example/software_directory/ml/unit/execution/initialize.json +0 -23
- package/dist/js/example/software_directory/ml/unit/execution/score.json +0 -18
- package/dist/js/example/software_directory/ml/unit/execution/train.json +0 -29
- package/dist/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -14
- package/dist/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -26
- package/dist/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -13
- package/dist/js/example/software_directory/modeling/espresso/arguments.json +0 -5
- package/dist/js/example/software_directory/modeling/espresso.json +0 -6
- package/dist/js/example/software_directory/modeling/nwchem.json +0 -6
- package/dist/js/example/software_directory/modeling/unit/execution.json +0 -19
- package/dist/js/example/software_directory/modeling/vasp.json +0 -6
- package/dist/js/example/software_directory/scripting/jupyter_lab.json +0 -8
- package/dist/js/example/software_directory/scripting/python.json +0 -8
- package/dist/js/example/software_directory/scripting/shell.json +0 -8
- package/dist/js/example/software_directory/scripting/unit/execution.json +0 -22
- package/dist/js/example/system/_material.json +0 -5
- package/dist/js/example/system/_parent_job.json +0 -5
- package/dist/js/example/system/_project.json +0 -5
- package/dist/js/example/system/consistency_check.json +0 -6
- package/dist/js/example/system/creator.json +0 -5
- package/dist/js/example/system/entity_reference.json +0 -5
- package/dist/js/example/system/file_source.json +0 -6
- package/dist/js/example/system/iframe_message.json +0 -9
- package/dist/js/example/system/message.json +0 -16
- package/dist/js/example/system/owner.json +0 -5
- package/dist/js/example/workflow/subworkflow.json +0 -93
- package/dist/js/example/workflow/unit/assignment.json +0 -19
- package/dist/js/example/workflow/unit/condition.json +0 -22
- package/dist/js/example/workflow/unit/execution.json +0 -66
- package/dist/js/example/workflow/unit/input/_inputItemScope.json +0 -4
- package/dist/js/example/workflow/unit/io/api.json +0 -31
- package/dist/js/example/workflow/unit/io/db.json +0 -15
- package/dist/js/example/workflow/unit/io/object_storage.json +0 -12
- package/dist/js/example/workflow/unit/io.json +0 -41
- package/dist/js/example/workflow/unit/map.json +0 -16
- package/dist/js/example/workflow/unit/processing.json +0 -13
- package/dist/js/example/workflow/unit/reduce.json +0 -16
- package/dist/js/example/workflow/unit/runtime/runtime_items.json +0 -14
- package/dist/js/example/workflow.json +0 -129
- package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json +0 -79
- package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json +0 -91
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json +0 -72
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json +0 -30
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell.json +0 -89
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json +0 -54
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/control.json +0 -181
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json +0 -163
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json +0 -219
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/ions.json +0 -216
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json +0 -87
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x/system.json +0 -652
- package/dist/js/schema/3pse/file/applications/espresso/7.2/pw.x.json +0 -1776
- package/dist/js/schema/core/abstract/2d_data.json +0 -31
- package/dist/js/schema/core/abstract/2d_plot.json +0 -74
- package/dist/js/schema/core/abstract/3d_grid.json +0 -32
- package/dist/js/schema/core/abstract/3d_tensor.json +0 -18
- package/dist/js/schema/core/abstract/3d_vector_basis.json +0 -43
- package/dist/js/schema/core/abstract/point.json +0 -11
- package/dist/js/schema/core/abstract/vector.json +0 -27
- package/dist/js/schema/core/primitive/1d_data_series.json +0 -16
- package/dist/js/schema/core/primitive/3d_lattice.json +0 -40
- package/dist/js/schema/core/primitive/array_of_3_booleans.json +0 -11
- package/dist/js/schema/core/primitive/array_of_3_numbers.json +0 -11
- package/dist/js/schema/core/primitive/array_of_ids.json +0 -16
- package/dist/js/schema/core/primitive/array_of_strings.json +0 -11
- package/dist/js/schema/core/primitive/axis.json +0 -19
- package/dist/js/schema/core/primitive/group_info.json +0 -16
- package/dist/js/schema/core/primitive/integer_one_or_zero.json +0 -8
- package/dist/js/schema/core/primitive/linked_list/base_node.json +0 -36
- package/dist/js/schema/core/primitive/linked_list/named_node.json +0 -40
- package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json +0 -48
- package/dist/js/schema/core/primitive/linked_list/node_with_type.json +0 -39
- package/dist/js/schema/core/primitive/linked_list.json +0 -171
- package/dist/js/schema/core/primitive/scalar.json +0 -14
- package/dist/js/schema/core/primitive/slugified_entry.json +0 -21
- package/dist/js/schema/core/primitive/slugified_entry_or_slug.json +0 -31
- package/dist/js/schema/core/primitive/string.json +0 -14
- package/dist/js/schema/core/reference/exabyte.json +0 -19
- package/dist/js/schema/core/reference/experiment/condition.json +0 -31
- package/dist/js/schema/core/reference/experiment/location.json +0 -20
- package/dist/js/schema/core/reference/experiment.json +0 -249
- package/dist/js/schema/core/reference/literature/name.json +0 -24
- package/dist/js/schema/core/reference/literature/pages.json +0 -17
- package/dist/js/schema/core/reference/literature.json +0 -131
- package/dist/js/schema/core/reference/modeling/exabyte.json +0 -46
- package/dist/js/schema/core/reference/modeling.json +0 -52
- package/dist/js/schema/core/reference.json +0 -436
- package/dist/js/schema/core/reusable/atomic_data/per_orbital.json +0 -22
- package/dist/js/schema/core/reusable/atomic_data/per_orbital_pair.json +0 -39
- package/dist/js/schema/core/reusable/atomic_data/value_number.json +0 -13
- package/dist/js/schema/core/reusable/atomic_data/value_string.json +0 -13
- package/dist/js/schema/core/reusable/atomic_data_per_orbital_numeric.json +0 -26
- package/dist/js/schema/core/reusable/atomic_data_per_orbital_pair_numeric.json +0 -43
- package/dist/js/schema/core/reusable/atomic_orbital.json +0 -32
- package/dist/js/schema/core/reusable/atomic_scalars.json +0 -29
- package/dist/js/schema/core/reusable/atomic_strings.json +0 -19
- package/dist/js/schema/core/reusable/atomic_vectors.json +0 -42
- package/dist/js/schema/core/reusable/band_gap.json +0 -64
- package/dist/js/schema/core/reusable/categories.json +0 -159
- package/dist/js/schema/core/reusable/category_path.json +0 -7
- package/dist/js/schema/core/reusable/dielectric_tensor_component.json +0 -46
- package/dist/js/schema/core/reusable/energy.json +0 -39
- package/dist/js/schema/core/reusable/file_metadata.json +0 -21
- package/dist/js/schema/core/reusable/frequency_function_matrix.json +0 -30
- package/dist/js/schema/core/reusable/object_storage_container_data.json +0 -32
- package/dist/js/schema/definitions/units.json +0 -103
- package/dist/js/schema/element.json +0 -103
- package/dist/js/schema/in_memory_entity/base.json +0 -65
- package/dist/js/schema/in_memory_entity/defaultable.json +0 -70
- package/dist/js/schema/in_memory_entity/named.json +0 -69
- package/dist/js/schema/in_memory_entity/named_defaultable.json +0 -74
- package/dist/js/schema/in_memory_entity/named_defaultable_has_metadata.json +0 -77
- package/dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json +0 -194
- package/dist/js/schema/job/base.json +0 -378
- package/dist/js/schema/job/compute.json +0 -178
- package/dist/js/schema/job.json +0 -6866
- package/dist/js/schema/material/conventional.json +0 -11
- package/dist/js/schema/material.json +0 -645
- package/dist/js/schema/method/categorized_method.json +0 -221
- package/dist/js/schema/method/method_parameters.json +0 -47
- package/dist/js/schema/method/unit_method.json +0 -191
- package/dist/js/schema/method.json +0 -28
- package/dist/js/schema/methods_category/mathematical/diff/enum_options.json +0 -8
- package/dist/js/schema/methods_category/mathematical/diff/fd.json +0 -165
- package/dist/js/schema/methods_category/mathematical/diff.json +0 -162
- package/dist/js/schema/methods_category/mathematical/discr/enum_options.json +0 -8
- package/dist/js/schema/methods_category/mathematical/discr/mesh/enum_options.json +0 -18
- package/dist/js/schema/methods_category/mathematical/discr/mesh/hybrid.json +0 -168
- package/dist/js/schema/methods_category/mathematical/discr/mesh/nstruct.json +0 -168
- package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +0 -171
- package/dist/js/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +0 -8
- package/dist/js/schema/methods_category/mathematical/discr/mesh/struct.json +0 -168
- package/dist/js/schema/methods_category/mathematical/discr/mesh.json +0 -165
- package/dist/js/schema/methods_category/mathematical/discr.json +0 -162
- package/dist/js/schema/methods_category/mathematical/enum_options.json +0 -45
- package/dist/js/schema/methods_category/mathematical/fapprx/basisexp.json +0 -165
- package/dist/js/schema/methods_category/mathematical/fapprx/enum_options.json +0 -13
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +0 -18
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/lin.json +0 -168
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/poly.json +0 -168
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol/spline.json +0 -168
- package/dist/js/schema/methods_category/mathematical/fapprx/ipol.json +0 -165
- package/dist/js/schema/methods_category/mathematical/fapprx.json +0 -162
- package/dist/js/schema/methods_category/mathematical/intgr/analytic/enum_options.json +0 -20
- package/dist/js/schema/methods_category/mathematical/intgr/analytic/volume.json +0 -178
- package/dist/js/schema/methods_category/mathematical/intgr/analytic.json +0 -165
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +0 -13
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq/order1.json +0 -168
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq/order2.json +0 -168
- package/dist/js/schema/methods_category/mathematical/intgr/diffeq.json +0 -165
- package/dist/js/schema/methods_category/mathematical/intgr/enum_options.json +0 -23
- package/dist/js/schema/methods_category/mathematical/intgr/numquad/enum_options.json +0 -13
- package/dist/js/schema/methods_category/mathematical/intgr/numquad/gauss.json +0 -168
- package/dist/js/schema/methods_category/mathematical/intgr/numquad/newcot.json +0 -168
- package/dist/js/schema/methods_category/mathematical/intgr/numquad.json +0 -165
- package/dist/js/schema/methods_category/mathematical/intgr/transf/enum_options.json +0 -8
- package/dist/js/schema/methods_category/mathematical/intgr/transf/fourier.json +0 -168
- package/dist/js/schema/methods_category/mathematical/intgr/transf.json +0 -165
- package/dist/js/schema/methods_category/mathematical/intgr.json +0 -162
- package/dist/js/schema/methods_category/mathematical/linalg/dcomp.json +0 -165
- package/dist/js/schema/methods_category/mathematical/linalg/diag/davidson.json +0 -168
- package/dist/js/schema/methods_category/mathematical/linalg/diag/enum_options.json +0 -8
- package/dist/js/schema/methods_category/mathematical/linalg/diag.json +0 -165
- package/dist/js/schema/methods_category/mathematical/linalg/enum_options.json +0 -23
- package/dist/js/schema/methods_category/mathematical/linalg/lintra.json +0 -165
- package/dist/js/schema/methods_category/mathematical/linalg/matf.json +0 -165
- package/dist/js/schema/methods_category/mathematical/linalg.json +0 -162
- package/dist/js/schema/methods_category/mathematical/opt/diff/bracket.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/diff/enum_options.json +0 -28
- package/dist/js/schema/methods_category/mathematical/opt/diff/local.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/diff/order1.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/diff/order2.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/diff/ordern/cg.json +0 -171
- package/dist/js/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json +0 -8
- package/dist/js/schema/methods_category/mathematical/opt/diff/ordern.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/diff.json +0 -165
- package/dist/js/schema/methods_category/mathematical/opt/enum_options.json +0 -18
- package/dist/js/schema/methods_category/mathematical/opt/ndiff/direct.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/ndiff/enum_options.json +0 -18
- package/dist/js/schema/methods_category/mathematical/opt/ndiff/pop.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/ndiff/stoch.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/ndiff.json +0 -165
- package/dist/js/schema/methods_category/mathematical/opt/root/bracket.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/root/enum_options.json +0 -13
- package/dist/js/schema/methods_category/mathematical/opt/root/iter.json +0 -168
- package/dist/js/schema/methods_category/mathematical/opt/root.json +0 -165
- package/dist/js/schema/methods_category/mathematical/opt.json +0 -162
- package/dist/js/schema/methods_category/mathematical/regression.json +0 -167
- package/dist/js/schema/methods_category/physical/enum_options.json +0 -8
- package/dist/js/schema/methods_category/physical/qm/enum_options.json +0 -8
- package/dist/js/schema/methods_category/physical/qm/wf/ao/dunning.json +0 -171
- package/dist/js/schema/methods_category/physical/qm/wf/ao/other.json +0 -171
- package/dist/js/schema/methods_category/physical/qm/wf/ao/pople.json +0 -171
- package/dist/js/schema/methods_category/physical/qm/wf/ao.json +0 -173
- package/dist/js/schema/methods_category/physical/qm/wf/enum_options.json +0 -63
- package/dist/js/schema/methods_category/physical/qm/wf/psp.json +0 -174
- package/dist/js/schema/methods_category/physical/qm/wf/pw.json +0 -168
- package/dist/js/schema/methods_category/physical/qm/wf/smearing.json +0 -174
- package/dist/js/schema/methods_category/physical/qm/wf/tetrahedron.json +0 -173
- package/dist/js/schema/methods_category/physical/qm/wf.json +0 -165
- package/dist/js/schema/methods_category/physical/qm.json +0 -162
- package/dist/js/schema/methods_directory/legacy/localorbital.json +0 -34
- package/dist/js/schema/methods_directory/legacy/pseudopotential.json +0 -37
- package/dist/js/schema/methods_directory/legacy/regression.json +0 -185
- package/dist/js/schema/methods_directory/legacy/unknown.json +0 -34
- package/dist/js/schema/methods_directory/mathematical/cg.json +0 -207
- package/dist/js/schema/methods_directory/mathematical/davidson.json +0 -204
- package/dist/js/schema/methods_directory/mathematical/regression/data.json +0 -122
- package/dist/js/schema/methods_directory/mathematical/regression/dataset.json +0 -21
- package/dist/js/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json +0 -47
- package/dist/js/schema/methods_directory/mathematical/regression/linear/data_per_property.json +0 -42
- package/dist/js/schema/methods_directory/mathematical/regression/per_feature_item.json +0 -23
- package/dist/js/schema/methods_directory/mathematical/regression/precision.json +0 -33
- package/dist/js/schema/methods_directory/mathematical/regression/precision_per_property.json +0 -23
- package/dist/js/schema/methods_directory/mathematical/regression.json +0 -354
- package/dist/js/schema/methods_directory/physical/ao/dunning.json +0 -230
- package/dist/js/schema/methods_directory/physical/ao/enum_options.json +0 -28
- package/dist/js/schema/methods_directory/physical/ao/other.json +0 -238
- package/dist/js/schema/methods_directory/physical/ao/pople.json +0 -230
- package/dist/js/schema/methods_directory/physical/psp/file.json +0 -140
- package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +0 -116
- package/dist/js/schema/methods_directory/physical/psp.json +0 -352
- package/dist/js/schema/methods_directory/physical/pw.json +0 -204
- package/dist/js/schema/methods_directory/physical/smearing.json +0 -210
- package/dist/js/schema/methods_directory/physical/tetrahedron.json +0 -208
- package/dist/js/schema/model/categorized_model.json +0 -542
- package/dist/js/schema/model/mixins/dft/double_hybrid_functional.json +0 -13
- package/dist/js/schema/model/mixins/dft/enum_options.json +0 -30
- package/dist/js/schema/model/mixins/dft/gga_functional.json +0 -15
- package/dist/js/schema/model/mixins/dft/hybrid_functional.json +0 -14
- package/dist/js/schema/model/mixins/dft/lda_functional.json +0 -14
- package/dist/js/schema/model/mixins/dft/mgga_functional.json +0 -14
- package/dist/js/schema/model/mixins/dispersion_correction.json +0 -16
- package/dist/js/schema/model/mixins/enum_options.json +0 -22
- package/dist/js/schema/model/mixins/hubbard.json +0 -13
- package/dist/js/schema/model/mixins/spin_orbit_coupling.json +0 -12
- package/dist/js/schema/model/mixins/spin_polarization.json +0 -15
- package/dist/js/schema/model/model_parameters.json +0 -98
- package/dist/js/schema/model/model_without_method.json +0 -321
- package/dist/js/schema/model.json +0 -49
- package/dist/js/schema/models_category/enum_options.json +0 -13
- package/dist/js/schema/models_category/pb/enum_options.json +0 -8
- package/dist/js/schema/models_category/pb/qm/abin/enum_options.json +0 -15
- package/dist/js/schema/models_category/pb/qm/abin/gw.json +0 -176
- package/dist/js/schema/models_category/pb/qm/abin.json +0 -168
- package/dist/js/schema/models_category/pb/qm/dft/enum_options.json +0 -8
- package/dist/js/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json +0 -174
- package/dist/js/schema/models_category/pb/qm/dft/ksdft/enum_options.json +0 -28
- package/dist/js/schema/models_category/pb/qm/dft/ksdft/gga.json +0 -174
- package/dist/js/schema/models_category/pb/qm/dft/ksdft/hybrid.json +0 -174
- package/dist/js/schema/models_category/pb/qm/dft/ksdft/lda.json +0 -174
- package/dist/js/schema/models_category/pb/qm/dft/ksdft/mgga.json +0 -174
- package/dist/js/schema/models_category/pb/qm/dft/ksdft.json +0 -171
- package/dist/js/schema/models_category/pb/qm/dft.json +0 -168
- package/dist/js/schema/models_category/pb/qm/enum_options.json +0 -18
- package/dist/js/schema/models_category/pb/qm/semp.json +0 -168
- package/dist/js/schema/models_category/pb/qm.json +0 -165
- package/dist/js/schema/models_category/pb.json +0 -162
- package/dist/js/schema/models_category/st/det/enum_options.json +0 -8
- package/dist/js/schema/models_category/st/det/ml/enum_options.json +0 -8
- package/dist/js/schema/models_category/st/det/ml/re.json +0 -171
- package/dist/js/schema/models_category/st/det/ml.json +0 -168
- package/dist/js/schema/models_category/st/det.json +0 -165
- package/dist/js/schema/models_category/st/enum_options.json +0 -8
- package/dist/js/schema/models_category/st.json +0 -162
- package/dist/js/schema/models_directory/double_hybrid.json +0 -387
- package/dist/js/schema/models_directory/gga.json +0 -401
- package/dist/js/schema/models_directory/gw.json +0 -415
- package/dist/js/schema/models_directory/hybrid.json +0 -400
- package/dist/js/schema/models_directory/lda.json +0 -400
- package/dist/js/schema/models_directory/legacy/dft.json +0 -154
- package/dist/js/schema/models_directory/legacy/ml.json +0 -55
- package/dist/js/schema/models_directory/legacy/unknown.json +0 -55
- package/dist/js/schema/models_directory/mgga.json +0 -400
- package/dist/js/schema/models_directory/re.json +0 -334
- package/dist/js/schema/project.json +0 -103
- package/dist/js/schema/properties_directory/derived_properties.json +0 -185
- package/dist/js/schema/properties_directory/electronic_configuration.json +0 -16
- package/dist/js/schema/properties_directory/elemental/atomic_radius.json +0 -35
- package/dist/js/schema/properties_directory/elemental/electronegativity.json +0 -20
- package/dist/js/schema/properties_directory/elemental/ionization_potential.json +0 -31
- package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +0 -107
- package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +0 -121
- package/dist/js/schema/properties_directory/non_scalar/band_structure.json +0 -118
- package/dist/js/schema/properties_directory/non_scalar/charge_density_profile.json +0 -88
- package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +0 -123
- package/dist/js/schema/properties_directory/non_scalar/dielectric_tensor.json +0 -65
- package/dist/js/schema/properties_directory/non_scalar/file_content.json +0 -67
- package/dist/js/schema/properties_directory/non_scalar/hubbard_u.json +0 -56
- package/dist/js/schema/properties_directory/non_scalar/hubbard_v.json +0 -75
- package/dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json +0 -75
- package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +0 -103
- package/dist/js/schema/properties_directory/non_scalar/phonon_dos.json +0 -95
- package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +0 -94
- package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +0 -94
- package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json +0 -36
- package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +0 -271
- package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json +0 -99
- package/dist/js/schema/properties_directory/scalar/electron_affinity.json +0 -42
- package/dist/js/schema/properties_directory/scalar/fermi_energy.json +0 -42
- package/dist/js/schema/properties_directory/scalar/formation_energy.json +0 -42
- package/dist/js/schema/properties_directory/scalar/ionization_potential.json +0 -42
- package/dist/js/schema/properties_directory/scalar/pressure.json +0 -26
- package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +0 -42
- package/dist/js/schema/properties_directory/scalar/surface_energy.json +0 -42
- package/dist/js/schema/properties_directory/scalar/total_energy.json +0 -42
- package/dist/js/schema/properties_directory/scalar/total_force.json +0 -29
- package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +0 -42
- package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +0 -42
- package/dist/js/schema/properties_directory/structural/atomic_forces.json +0 -65
- package/dist/js/schema/properties_directory/structural/basis/atomic_constraints.json +0 -55
- package/dist/js/schema/properties_directory/structural/basis/atomic_coordinate.json +0 -38
- package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json +0 -68
- package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +0 -26
- package/dist/js/schema/properties_directory/structural/basis/bonds.json +0 -42
- package/dist/js/schema/properties_directory/structural/basis.json +0 -141
- package/dist/js/schema/properties_directory/structural/density.json +0 -24
- package/dist/js/schema/properties_directory/structural/elemental_ratio.json +0 -26
- package/dist/js/schema/properties_directory/structural/inchi.json +0 -19
- package/dist/js/schema/properties_directory/structural/inchi_key.json +0 -19
- package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json +0 -81
- package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +0 -63
- package/dist/js/schema/properties_directory/structural/lattice/type_enum.json +0 -22
- package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json +0 -32
- package/dist/js/schema/properties_directory/structural/lattice.json +0 -148
- package/dist/js/schema/properties_directory/structural/magnetic_moments.json +0 -60
- package/dist/js/schema/properties_directory/structural/molecular_pattern.json +0 -111
- package/dist/js/schema/properties_directory/structural/p_norm.json +0 -24
- package/dist/js/schema/properties_directory/structural/patterns/functional_group.json +0 -36
- package/dist/js/schema/properties_directory/structural/patterns/ring.json +0 -35
- package/dist/js/schema/properties_directory/structural/patterns/special_bond.json +0 -33
- package/dist/js/schema/properties_directory/structural/symmetry.json +0 -40
- package/dist/js/schema/properties_directory/structural/volume.json +0 -24
- package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +0 -32
- package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +0 -62
- package/dist/js/schema/properties_directory/workflow/convergence/kpoint.json +0 -48
- package/dist/js/schema/property/base.json +0 -387
- package/dist/js/schema/property/meta.json +0 -387
- package/dist/js/schema/property/raw.json +0 -387
- package/dist/js/schema/property/source.json +0 -286
- package/dist/js/schema/software/application.json +0 -99
- package/dist/js/schema/software/executable.json +0 -208
- package/dist/js/schema/software/flavor.json +0 -228
- package/dist/js/schema/software/template.json +0 -103
- package/dist/js/schema/software_directory/ml/exabyteml.json +0 -23
- package/dist/js/schema/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -814
- package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +0 -818
- package/dist/js/schema/software_directory/ml/unit/execution/score.json +0 -804
- package/dist/js/schema/software_directory/ml/unit/execution/train.json +0 -827
- package/dist/js/schema/software_directory/ml/unit/execution.json +0 -3264
- package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -310
- package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -330
- package/dist/js/schema/software_directory/ml/unit/processing/data_transformation.json +0 -334
- package/dist/js/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -305
- package/dist/js/schema/software_directory/ml/unit/processing/feature_selection.json +0 -309
- package/dist/js/schema/software_directory/ml/unit/processing.json +0 -646
- package/dist/js/schema/software_directory/modeling/deepmd.json +0 -115
- package/dist/js/schema/software_directory/modeling/espresso/arguments.json +0 -44
- package/dist/js/schema/software_directory/modeling/espresso.json +0 -34
- package/dist/js/schema/software_directory/modeling/nwchem.json +0 -114
- package/dist/js/schema/software_directory/modeling/unit/execution.json +0 -847
- package/dist/js/schema/software_directory/modeling/vasp.json +0 -120
- package/dist/js/schema/software_directory/scripting/jupyter_lab.json +0 -118
- package/dist/js/schema/software_directory/scripting/python.json +0 -132
- package/dist/js/schema/software_directory/scripting/shell.json +0 -132
- package/dist/js/schema/software_directory/scripting/unit/execution.json +0 -847
- package/dist/js/schema/system/_material.json +0 -23
- package/dist/js/schema/system/_parent_job.json +0 -23
- package/dist/js/schema/system/_project.json +0 -23
- package/dist/js/schema/system/bankable.json +0 -16
- package/dist/js/schema/system/consistency_check.json +0 -39
- package/dist/js/schema/system/creator.json +0 -23
- package/dist/js/schema/system/creator_account.json +0 -27
- package/dist/js/schema/system/database_source.json +0 -45
- package/dist/js/schema/system/defaultable.json +0 -13
- package/dist/js/schema/system/description.json +0 -15
- package/dist/js/schema/system/entity_reference.json +0 -20
- package/dist/js/schema/system/file_source.json +0 -30
- package/dist/js/schema/system/history.json +0 -26
- package/dist/js/schema/system/iframe_message.json +0 -35
- package/dist/js/schema/system/in_set.json +0 -36
- package/dist/js/schema/system/is_multi_material.json +0 -11
- package/dist/js/schema/system/is_outdated.json +0 -11
- package/dist/js/schema/system/job_extended.json +0 -64
- package/dist/js/schema/system/message.json +0 -68
- package/dist/js/schema/system/metadata.json +0 -11
- package/dist/js/schema/system/name.json +0 -12
- package/dist/js/schema/system/owner.json +0 -23
- package/dist/js/schema/system/path.json +0 -14
- package/dist/js/schema/system/path_entity.json +0 -18
- package/dist/js/schema/system/schema_version.json +0 -13
- package/dist/js/schema/system/scope.json +0 -11
- package/dist/js/schema/system/set.json +0 -17
- package/dist/js/schema/system/sharing.json +0 -11
- package/dist/js/schema/system/soft_removable.json +0 -16
- package/dist/js/schema/system/status.json +0 -32
- package/dist/js/schema/system/tags.json +0 -15
- package/dist/js/schema/system/timestampable.json +0 -38
- package/dist/js/schema/system/use_values.json +0 -11
- package/dist/js/schema/workflow/base.json +0 -103
- package/dist/js/schema/workflow/base_flow.json +0 -220
- package/dist/js/schema/workflow/scope.json +0 -20
- package/dist/js/schema/workflow/subworkflow/unit.json +0 -2710
- package/dist/js/schema/workflow/subworkflow.json +0 -3086
- package/dist/js/schema/workflow/unit/assertion.json +0 -277
- package/dist/js/schema/workflow/unit/assignment.json +0 -314
- package/dist/js/schema/workflow/unit/base.json +0 -264
- package/dist/js/schema/workflow/unit/condition.json +0 -315
- package/dist/js/schema/workflow/unit/execution.json +0 -804
- package/dist/js/schema/workflow/unit/input/_input.json +0 -53
- package/dist/js/schema/workflow/unit/input/_inputItem.json +0 -20
- package/dist/js/schema/workflow/unit/input/_inputItemId.json +0 -19
- package/dist/js/schema/workflow/unit/input/_inputItemScope.json +0 -20
- package/dist/js/schema/workflow/unit/input/_map_input/values.json +0 -11
- package/dist/js/schema/workflow/unit/input/_map_input.json +0 -36
- package/dist/js/schema/workflow/unit/io/api.json +0 -25
- package/dist/js/schema/workflow/unit/io/db.json +0 -41
- package/dist/js/schema/workflow/unit/io/object_storage.json +0 -61
- package/dist/js/schema/workflow/unit/io.json +0 -415
- package/dist/js/schema/workflow/unit/map.json +0 -314
- package/dist/js/schema/workflow/unit/processing.json +0 -281
- package/dist/js/schema/workflow/unit/reduce.json +0 -297
- package/dist/js/schema/workflow/unit/runtime/_runtime_item_full_object.json +0 -15
- package/dist/js/schema/workflow/unit/runtime/_runtime_item_name_object.json +0 -15
- package/dist/js/schema/workflow/unit/runtime/_runtime_item_string.json +0 -7
- package/dist/js/schema/workflow/unit/runtime/runtime_item.json +0 -27
- package/dist/js/schema/workflow/unit/runtime/runtime_items.json +0 -128
- package/dist/js/schema/workflow/unit/subworkflow.json +0 -267
- package/dist/js/schema/workflow/unit.json +0 -3289
- package/dist/js/schema/workflow.json +0 -6488
- package/dist/js/schemas.json +0 -1
- package/modules.d.ts +0 -5
|
@@ -1,387 +0,0 @@
|
|
|
1
|
-
{
|
|
2
|
-
"$id": "models-directory/double-hybrid",
|
|
3
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4
|
-
"title": "model double hybrid functional",
|
|
5
|
-
"type": "object",
|
|
6
|
-
"required": [
|
|
7
|
-
"categories",
|
|
8
|
-
"parameters"
|
|
9
|
-
],
|
|
10
|
-
"properties": {
|
|
11
|
-
"categories": {
|
|
12
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
13
|
-
"title": "DFT double hybrid functional category schema",
|
|
14
|
-
"type": "object",
|
|
15
|
-
"description": "Used to categorize entities such as models and methods",
|
|
16
|
-
"properties": {
|
|
17
|
-
"subtype": {
|
|
18
|
-
"enum": [
|
|
19
|
-
"double-hybrid"
|
|
20
|
-
],
|
|
21
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
22
|
-
"title": "slugified entry or slug",
|
|
23
|
-
"description": "contains either object with slugified entry or slug only as a string",
|
|
24
|
-
"oneOf": [
|
|
25
|
-
{
|
|
26
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
27
|
-
"title": "slugified entry",
|
|
28
|
-
"description": "container for machine- and human-readable identifier",
|
|
29
|
-
"type": "object",
|
|
30
|
-
"properties": {
|
|
31
|
-
"name": {
|
|
32
|
-
"description": "descriptive human-readable name of entry",
|
|
33
|
-
"type": "string"
|
|
34
|
-
},
|
|
35
|
-
"slug": {
|
|
36
|
-
"description": "machine-readable identifier",
|
|
37
|
-
"type": "string"
|
|
38
|
-
}
|
|
39
|
-
},
|
|
40
|
-
"required": [
|
|
41
|
-
"name",
|
|
42
|
-
"slug"
|
|
43
|
-
]
|
|
44
|
-
},
|
|
45
|
-
{
|
|
46
|
-
"type": "string"
|
|
47
|
-
}
|
|
48
|
-
]
|
|
49
|
-
},
|
|
50
|
-
"type": {
|
|
51
|
-
"enum": [
|
|
52
|
-
"ksdft"
|
|
53
|
-
],
|
|
54
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
55
|
-
"title": "slugified entry or slug",
|
|
56
|
-
"description": "contains either object with slugified entry or slug only as a string",
|
|
57
|
-
"oneOf": [
|
|
58
|
-
{
|
|
59
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
60
|
-
"title": "slugified entry",
|
|
61
|
-
"description": "container for machine- and human-readable identifier",
|
|
62
|
-
"type": "object",
|
|
63
|
-
"properties": {
|
|
64
|
-
"name": {
|
|
65
|
-
"description": "descriptive human-readable name of entry",
|
|
66
|
-
"type": "string"
|
|
67
|
-
},
|
|
68
|
-
"slug": {
|
|
69
|
-
"description": "machine-readable identifier",
|
|
70
|
-
"type": "string"
|
|
71
|
-
}
|
|
72
|
-
},
|
|
73
|
-
"required": [
|
|
74
|
-
"name",
|
|
75
|
-
"slug"
|
|
76
|
-
]
|
|
77
|
-
},
|
|
78
|
-
{
|
|
79
|
-
"type": "string"
|
|
80
|
-
}
|
|
81
|
-
]
|
|
82
|
-
},
|
|
83
|
-
"tier3": {
|
|
84
|
-
"enum": [
|
|
85
|
-
"dft"
|
|
86
|
-
],
|
|
87
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
88
|
-
"title": "slugified entry or slug",
|
|
89
|
-
"description": "contains either object with slugified entry or slug only as a string",
|
|
90
|
-
"oneOf": [
|
|
91
|
-
{
|
|
92
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
93
|
-
"title": "slugified entry",
|
|
94
|
-
"description": "container for machine- and human-readable identifier",
|
|
95
|
-
"type": "object",
|
|
96
|
-
"properties": {
|
|
97
|
-
"name": {
|
|
98
|
-
"description": "descriptive human-readable name of entry",
|
|
99
|
-
"type": "string"
|
|
100
|
-
},
|
|
101
|
-
"slug": {
|
|
102
|
-
"description": "machine-readable identifier",
|
|
103
|
-
"type": "string"
|
|
104
|
-
}
|
|
105
|
-
},
|
|
106
|
-
"required": [
|
|
107
|
-
"name",
|
|
108
|
-
"slug"
|
|
109
|
-
]
|
|
110
|
-
},
|
|
111
|
-
{
|
|
112
|
-
"type": "string"
|
|
113
|
-
}
|
|
114
|
-
]
|
|
115
|
-
},
|
|
116
|
-
"tier2": {
|
|
117
|
-
"enum": [
|
|
118
|
-
"qm"
|
|
119
|
-
],
|
|
120
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
121
|
-
"title": "slugified entry or slug",
|
|
122
|
-
"description": "contains either object with slugified entry or slug only as a string",
|
|
123
|
-
"oneOf": [
|
|
124
|
-
{
|
|
125
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
126
|
-
"title": "slugified entry",
|
|
127
|
-
"description": "container for machine- and human-readable identifier",
|
|
128
|
-
"type": "object",
|
|
129
|
-
"properties": {
|
|
130
|
-
"name": {
|
|
131
|
-
"description": "descriptive human-readable name of entry",
|
|
132
|
-
"type": "string"
|
|
133
|
-
},
|
|
134
|
-
"slug": {
|
|
135
|
-
"description": "machine-readable identifier",
|
|
136
|
-
"type": "string"
|
|
137
|
-
}
|
|
138
|
-
},
|
|
139
|
-
"required": [
|
|
140
|
-
"name",
|
|
141
|
-
"slug"
|
|
142
|
-
]
|
|
143
|
-
},
|
|
144
|
-
{
|
|
145
|
-
"type": "string"
|
|
146
|
-
}
|
|
147
|
-
]
|
|
148
|
-
},
|
|
149
|
-
"tier1": {
|
|
150
|
-
"enum": [
|
|
151
|
-
"pb"
|
|
152
|
-
],
|
|
153
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
154
|
-
"title": "slugified entry or slug",
|
|
155
|
-
"description": "contains either object with slugified entry or slug only as a string",
|
|
156
|
-
"oneOf": [
|
|
157
|
-
{
|
|
158
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
159
|
-
"title": "slugified entry",
|
|
160
|
-
"description": "container for machine- and human-readable identifier",
|
|
161
|
-
"type": "object",
|
|
162
|
-
"properties": {
|
|
163
|
-
"name": {
|
|
164
|
-
"description": "descriptive human-readable name of entry",
|
|
165
|
-
"type": "string"
|
|
166
|
-
},
|
|
167
|
-
"slug": {
|
|
168
|
-
"description": "machine-readable identifier",
|
|
169
|
-
"type": "string"
|
|
170
|
-
}
|
|
171
|
-
},
|
|
172
|
-
"required": [
|
|
173
|
-
"name",
|
|
174
|
-
"slug"
|
|
175
|
-
]
|
|
176
|
-
},
|
|
177
|
-
{
|
|
178
|
-
"type": "string"
|
|
179
|
-
}
|
|
180
|
-
]
|
|
181
|
-
}
|
|
182
|
-
}
|
|
183
|
-
},
|
|
184
|
-
"parameters": {
|
|
185
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
186
|
-
"title": "Double hybrid functional mixin",
|
|
187
|
-
"type": "object",
|
|
188
|
-
"anyOf": [
|
|
189
|
-
{
|
|
190
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
191
|
-
"title": "Spin-orbit coupling mixin",
|
|
192
|
-
"type": "object",
|
|
193
|
-
"properties": {
|
|
194
|
-
"spinOrbitCoupling": {
|
|
195
|
-
"type": "boolean"
|
|
196
|
-
}
|
|
197
|
-
},
|
|
198
|
-
"additionalProperties": true
|
|
199
|
-
},
|
|
200
|
-
{
|
|
201
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
202
|
-
"title": "Dispersion correction mixin",
|
|
203
|
-
"type": "object",
|
|
204
|
-
"properties": {
|
|
205
|
-
"dispersionCorrection": {
|
|
206
|
-
"enum": [
|
|
207
|
-
"dft-d2",
|
|
208
|
-
"dft-d3",
|
|
209
|
-
"xdm",
|
|
210
|
-
"ts"
|
|
211
|
-
]
|
|
212
|
-
}
|
|
213
|
-
}
|
|
214
|
-
},
|
|
215
|
-
{
|
|
216
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
217
|
-
"title": "Spin-polarization mixin",
|
|
218
|
-
"type": "object",
|
|
219
|
-
"properties": {
|
|
220
|
-
"spinPolarization": {
|
|
221
|
-
"enum": [
|
|
222
|
-
"collinear",
|
|
223
|
-
"non-collinear"
|
|
224
|
-
]
|
|
225
|
-
}
|
|
226
|
-
},
|
|
227
|
-
"additionalProperties": true
|
|
228
|
-
}
|
|
229
|
-
],
|
|
230
|
-
"description": "Model parameters defined in-place or via model mixins",
|
|
231
|
-
"properties": {
|
|
232
|
-
"functional": {
|
|
233
|
-
"enum": [
|
|
234
|
-
"b2plyp"
|
|
235
|
-
]
|
|
236
|
-
}
|
|
237
|
-
}
|
|
238
|
-
},
|
|
239
|
-
"reference": {
|
|
240
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
241
|
-
"title": "literature reference schema",
|
|
242
|
-
"type": "object",
|
|
243
|
-
"properties": {
|
|
244
|
-
"type": {
|
|
245
|
-
"enum": [
|
|
246
|
-
"literature"
|
|
247
|
-
]
|
|
248
|
-
},
|
|
249
|
-
"doi": {
|
|
250
|
-
"type": "string",
|
|
251
|
-
"description": "Digital Object Identifier of the reference."
|
|
252
|
-
},
|
|
253
|
-
"isbn": {
|
|
254
|
-
"type": "string",
|
|
255
|
-
"description": "International Standard Book Number of the reference."
|
|
256
|
-
},
|
|
257
|
-
"issn": {
|
|
258
|
-
"type": "string",
|
|
259
|
-
"description": "International Standard Serial Number of the reference."
|
|
260
|
-
},
|
|
261
|
-
"url": {
|
|
262
|
-
"type": "string",
|
|
263
|
-
"description": "Internet address of the reference."
|
|
264
|
-
},
|
|
265
|
-
"title": {
|
|
266
|
-
"type": "string",
|
|
267
|
-
"description": "Title of the work."
|
|
268
|
-
},
|
|
269
|
-
"publisher": {
|
|
270
|
-
"type": "string",
|
|
271
|
-
"description": "Publisher of the work."
|
|
272
|
-
},
|
|
273
|
-
"journal": {
|
|
274
|
-
"type": "string",
|
|
275
|
-
"description": "Journal in which the work appeared."
|
|
276
|
-
},
|
|
277
|
-
"volume": {
|
|
278
|
-
"type": "string",
|
|
279
|
-
"description": "Volume of the series in which the work appeared."
|
|
280
|
-
},
|
|
281
|
-
"year": {
|
|
282
|
-
"type": "string",
|
|
283
|
-
"description": "Year in which the reference was published."
|
|
284
|
-
},
|
|
285
|
-
"issue": {
|
|
286
|
-
"type": "string",
|
|
287
|
-
"description": "Issue of the collection in which the work appeared."
|
|
288
|
-
},
|
|
289
|
-
"pages": {
|
|
290
|
-
"type": "object",
|
|
291
|
-
"description": "Start and end pages of the work.",
|
|
292
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
293
|
-
"title": "pages schema",
|
|
294
|
-
"required": [
|
|
295
|
-
"start"
|
|
296
|
-
],
|
|
297
|
-
"properties": {
|
|
298
|
-
"start": {
|
|
299
|
-
"type": "string"
|
|
300
|
-
},
|
|
301
|
-
"end": {
|
|
302
|
-
"type": "string"
|
|
303
|
-
}
|
|
304
|
-
}
|
|
305
|
-
},
|
|
306
|
-
"authors": {
|
|
307
|
-
"type": "array",
|
|
308
|
-
"description": "List of authors of the work.",
|
|
309
|
-
"items": {
|
|
310
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
311
|
-
"title": "experiment author schema",
|
|
312
|
-
"type": "object",
|
|
313
|
-
"required": [
|
|
314
|
-
"first",
|
|
315
|
-
"last"
|
|
316
|
-
],
|
|
317
|
-
"properties": {
|
|
318
|
-
"first": {
|
|
319
|
-
"type": "string"
|
|
320
|
-
},
|
|
321
|
-
"middle": {
|
|
322
|
-
"type": "string"
|
|
323
|
-
},
|
|
324
|
-
"last": {
|
|
325
|
-
"type": "string"
|
|
326
|
-
},
|
|
327
|
-
"affiliation": {
|
|
328
|
-
"type": "string"
|
|
329
|
-
}
|
|
330
|
-
}
|
|
331
|
-
}
|
|
332
|
-
},
|
|
333
|
-
"editors": {
|
|
334
|
-
"type": "array",
|
|
335
|
-
"description": "List of editors of the work.",
|
|
336
|
-
"items": {
|
|
337
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
338
|
-
"title": "experiment author schema",
|
|
339
|
-
"type": "object",
|
|
340
|
-
"required": [
|
|
341
|
-
"first",
|
|
342
|
-
"last"
|
|
343
|
-
],
|
|
344
|
-
"properties": {
|
|
345
|
-
"first": {
|
|
346
|
-
"type": "string"
|
|
347
|
-
},
|
|
348
|
-
"middle": {
|
|
349
|
-
"type": "string"
|
|
350
|
-
},
|
|
351
|
-
"last": {
|
|
352
|
-
"type": "string"
|
|
353
|
-
},
|
|
354
|
-
"affiliation": {
|
|
355
|
-
"type": "string"
|
|
356
|
-
}
|
|
357
|
-
}
|
|
358
|
-
}
|
|
359
|
-
},
|
|
360
|
-
"reference": {
|
|
361
|
-
"type": "array",
|
|
362
|
-
"description": "References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.",
|
|
363
|
-
"items": {
|
|
364
|
-
"type": "object"
|
|
365
|
-
}
|
|
366
|
-
}
|
|
367
|
-
}
|
|
368
|
-
},
|
|
369
|
-
"name": {
|
|
370
|
-
"description": "entity name",
|
|
371
|
-
"type": "string"
|
|
372
|
-
},
|
|
373
|
-
"path": {
|
|
374
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
375
|
-
"title": "category path schema",
|
|
376
|
-
"description": "TODO: Use regex once schema draft version has been updated",
|
|
377
|
-
"type": "string"
|
|
378
|
-
},
|
|
379
|
-
"tags": {
|
|
380
|
-
"description": "entity tags",
|
|
381
|
-
"type": "array",
|
|
382
|
-
"items": {
|
|
383
|
-
"type": "string"
|
|
384
|
-
}
|
|
385
|
-
}
|
|
386
|
-
}
|
|
387
|
-
}
|