.babelrc
.eslintrc.json
.gitignore
.pre-commit-config.yaml
.prettierrc
LICENSE.md
README.md
build_schemas.js
npmignore
package-lock.json
package.json
pyproject.toml
refactor.sh
requirements-dev.txt
requirements.txt
run-tests.sh
setup.py
.github/workflows/cicd.yml
example/element.json
example/job.json
example/material.json
example/method.json
example/model.json
example/project.json
example/workflow.json
example/3pse/file/applications/espresso/7.2/pw.x.json
example/core/reference.json
example/core/abstract/2d_data.json
example/core/abstract/2d_plot.json
example/core/abstract/3d_grid.json
example/core/abstract/3d_tensor.json
example/core/abstract/3d_vector_basis.json
example/core/abstract/point.json
example/core/abstract/vector.json
example/core/primitive/1d_data_series.json
example/core/primitive/3d_lattice.json
example/core/primitive/array_of_3_booleans.json
example/core/primitive/array_of_3_numbers.json
example/core/primitive/array_of_ids.json
example/core/primitive/axis.json
example/core/primitive/scalar.json
example/core/primitive/string.json
example/core/reference/experiment.json
example/core/reference/literature.json
example/core/reference/modeling.json
example/core/reference/experiment/condition.json
example/core/reference/experiment/location.json
example/core/reference/literature/name.json
example/core/reference/literature/pages.json
example/core/reference/modeling/exabyte.json
example/core/reusable/atomic_vectors.json
example/core/reusable/band_gap.json
example/core/reusable/energy.json
example/core/reusable/file_metadata.json
example/core/reusable/object_storage_container_data.json
example/job/compute.json
example/method/categorized_method.json
example/method/method_parameters.json
example/methods_directory/legacy/localorbital.json
example/methods_directory/legacy/pseudopotential.json
example/methods_directory/legacy/regression.json
example/methods_directory/legacy/unknown.json
example/methods_directory/mathematical/cg.json
example/methods_directory/mathematical/regression.json
example/methods_directory/physical/psp.json
example/methods_directory/physical/pw.json
example/methods_directory/physical/smearing.json
example/methods_directory/physical/tetrahedron.json
example/methods_directory/physical/ao/dunning.json
example/model/categorized_model.json
example/model/model_parameters.json
example/models_category/pb/qm/semp.json
example/models_category/pb/qm/abin/gw.json
example/models_category/pb/qm/dft/ksdft.json
example/models_directory/gga.json
example/models_directory/gw.json
example/models_directory/hybrid.json
example/models_directory/lda.json
example/models_directory/re.json
example/models_directory/legacy/dft.json
example/models_directory/legacy/ml.json
example/models_directory/legacy/unknown.json
example/properties_directory/electronic_configuration.json
example/properties_directory/elemental/atomic_radius.json
example/properties_directory/elemental/electronegativity.json
example/properties_directory/elemental/ionization_potential.json
example/properties_directory/non-scalar/band_gaps.json
example/properties_directory/non-scalar/band_structure.json
example/properties_directory/non-scalar/charge_density_profile.json
example/properties_directory/non-scalar/density_of_states.json
example/properties_directory/non-scalar/dielectric_tensor.json
example/properties_directory/non-scalar/file_content.json
example/properties_directory/non-scalar/phonon_dispersions.json
example/properties_directory/non-scalar/phonon_dos.json
example/properties_directory/non-scalar/potential_profile.json
example/properties_directory/non-scalar/reaction_energy_profile.json
example/properties_directory/non-scalar/stress_tensor.json
example/properties_directory/non-scalar/total_energy_contributions.json
example/properties_directory/non-scalar/vibrational_spectrum.json
example/properties_directory/scalar/electron_affinity.json
example/properties_directory/scalar/fermi_energy.json
example/properties_directory/scalar/formation_energy.json
example/properties_directory/scalar/ionization_potential.json
example/properties_directory/scalar/pressure.json
example/properties_directory/scalar/reaction_energy_barrier.json
example/properties_directory/scalar/surface_energy.json
example/properties_directory/scalar/total_energy.json
example/properties_directory/scalar/total_force.json
example/properties_directory/scalar/valence_band_offset.json
example/properties_directory/scalar/zero_point_energy.json
example/properties_directory/structural/atomic_forces.json
example/properties_directory/structural/basis.json
example/properties_directory/structural/density.json
example/properties_directory/structural/elemental_ratio.json
example/properties_directory/structural/inchi.json
example/properties_directory/structural/inchi_key.json
example/properties_directory/structural/lattice.json
example/properties_directory/structural/magnetic_moments.json
example/properties_directory/structural/molecular_pattern.json
example/properties_directory/structural/p-norm.json
example/properties_directory/structural/symmetry.json
example/properties_directory/structural/volume.json
example/properties_directory/structural/basis/atomic_constraints.json
example/properties_directory/structural/basis/atomic_coordinate.json
example/properties_directory/structural/basis/atomic_coordinates.json
example/properties_directory/structural/basis/atomic_element.json
example/properties_directory/structural/basis/bonds.json
example/properties_directory/structural/lattice/lattice_bravais.json
example/properties_directory/structural/lattice/lattice_vectors.json
example/properties_directory/workflow/convergence/electronic.json
example/properties_directory/workflow/convergence/ionic.json
example/properties_directory/workflow/convergence/kpoint.json
example/property/base.json
example/software/application.json
example/software/executable.json
example/software/flavor.json
example/software/template.json
example/software_directory/ml/exabyteml.json
example/software_directory/ml/unit/execution/initialize.json
example/software_directory/ml/unit/execution/score.json
example/software_directory/ml/unit/execution/train.json
example/software_directory/ml/unit/execution/evaluate/cross-validate.json
example/software_directory/ml/unit/processing/data_transformation/manipulation.json
example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json
example/software_directory/ml/unit/processing/feature_selection/filter_based.json
example/software_directory/modeling/espresso.json
example/software_directory/modeling/nwchem.json
example/software_directory/modeling/vasp.json
example/software_directory/modeling/espresso/arguments.json
example/software_directory/modeling/unit/execution.json
example/software_directory/scripting/jupyter-lab.json
example/software_directory/scripting/python.json
example/software_directory/scripting/shell.json
example/software_directory/scripting/unit/execution.json
example/system/_material.json
example/system/_parent_job.json
example/system/_project.json
example/system/creator.json
example/system/entity_reference.json
example/system/file_source.json
example/system/message.json
example/system/owner.json
example/workflow/subworkflow.json
example/workflow/unit.json
example/workflow/unit/assignment.json
example/workflow/unit/condition.json
example/workflow/unit/execution.json
example/workflow/unit/io.json
example/workflow/unit/map.json
example/workflow/unit/processing.json
example/workflow/unit/reduce.json
example/workflow/unit/input/_inputItemScope.json
example/workflow/unit/io/api.json
example/workflow/unit/io/db.json
example/workflow/unit/io/object_storage.json
example/workflow/unit/runtime/runtime_items.json
manifest/dft_unit_functionals.yaml
manifest/functional_lookup_table.yaml
manifest/models.yaml
manifest/properties.yaml
schema/element.json
schema/job.json
schema/material.json
schema/method.json
schema/model.json
schema/project.json
schema/workflow.json
schema/3pse/file/applications/espresso/7.2/pw.x.json
schema/3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json
schema/3pse/file/applications/espresso/7.2/pw.x/atomic_species.json
schema/3pse/file/applications/espresso/7.2/pw.x/cell.json
schema/3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json
schema/3pse/file/applications/espresso/7.2/pw.x/control.json
schema/3pse/file/applications/espresso/7.2/pw.x/electrons.json
schema/3pse/file/applications/espresso/7.2/pw.x/hubbard.json
schema/3pse/file/applications/espresso/7.2/pw.x/ions.json
schema/3pse/file/applications/espresso/7.2/pw.x/k_points.json
schema/3pse/file/applications/espresso/7.2/pw.x/system.json
schema/core/reference.json
schema/core/abstract/2d_data.json
schema/core/abstract/2d_plot.json
schema/core/abstract/3d_grid.json
schema/core/abstract/3d_tensor.json
schema/core/abstract/3d_vector_basis.json
schema/core/abstract/point.json
schema/core/abstract/vector.json
schema/core/primitive/1d_data_series.json
schema/core/primitive/3d_lattice.json
schema/core/primitive/array_of_3_booleans.json
schema/core/primitive/array_of_3_numbers.json
schema/core/primitive/array_of_ids.json
schema/core/primitive/array_of_numbers.json
schema/core/primitive/array_of_strings.json
schema/core/primitive/axis.json
schema/core/primitive/group_info.json
schema/core/primitive/integer_one_or_zero.json
schema/core/primitive/linked_list.json
schema/core/primitive/scalar.json
schema/core/primitive/slugified_entry.json
schema/core/primitive/slugified_entry_or_slug.json
schema/core/primitive/string.json
schema/core/primitive/linked_list/base_node.json
schema/core/primitive/linked_list/named_node.json
schema/core/primitive/linked_list/named_node_in_group.json
schema/core/primitive/linked_list/node_with_type.json
schema/core/reference/exabyte.json
schema/core/reference/experiment.json
schema/core/reference/literature.json
schema/core/reference/modeling.json
schema/core/reference/experiment/condition.json
schema/core/reference/experiment/location.json
schema/core/reference/literature/name.json
schema/core/reference/literature/pages.json
schema/core/reference/modeling/exabyte.json
schema/core/reusable/atomic_orbital.json
schema/core/reusable/atomic_scalars.json
schema/core/reusable/atomic_strings.json
schema/core/reusable/atomic_vectors.json
schema/core/reusable/band_gap.json
schema/core/reusable/categories.json
schema/core/reusable/category_path.json
schema/core/reusable/dielectric_tensor_component.json
schema/core/reusable/energy.json
schema/core/reusable/file_metadata.json
schema/core/reusable/frequency_function_matrix.json
schema/core/reusable/object_storage_container_data.json
schema/definitions/units.json
schema/in_memory_entity/base.json
schema/in_memory_entity/defaultable.json
schema/in_memory_entity/named.json
schema/in_memory_entity/named_defaultable.json
schema/in_memory_entity/named_defaultable_has_metadata.json
schema/in_memory_entity/named_defaultable_runtime_items.json
schema/job/base.json
schema/job/compute.json
schema/material/conventional.json
schema/method/categorized_method.json
schema/method/method_parameters.json
schema/method/unit_method.json
schema/methods_category/mathematical/diff.json
schema/methods_category/mathematical/discr.json
schema/methods_category/mathematical/enum_options.json
schema/methods_category/mathematical/enum_options.yml
schema/methods_category/mathematical/fapprx.json
schema/methods_category/mathematical/intgr.json
schema/methods_category/mathematical/linalg.json
schema/methods_category/mathematical/opt.json
schema/methods_category/mathematical/regression.json
schema/methods_category/mathematical/diff/enum_options.json
schema/methods_category/mathematical/diff/enum_options.yml
schema/methods_category/mathematical/diff/fd.json
schema/methods_category/mathematical/discr/enum_options.json
schema/methods_category/mathematical/discr/enum_options.yml
schema/methods_category/mathematical/discr/mesh.json
schema/methods_category/mathematical/discr/mesh/enum_options.json
schema/methods_category/mathematical/discr/mesh/enum_options.yml
schema/methods_category/mathematical/discr/mesh/hybrid.json
schema/methods_category/mathematical/discr/mesh/nstruct.json
schema/methods_category/mathematical/discr/mesh/struct.json
schema/methods_category/mathematical/discr/mesh/struct/cartesian.json
schema/methods_category/mathematical/discr/mesh/struct/enum_options.json
schema/methods_category/mathematical/discr/mesh/struct/enum_options.yml
schema/methods_category/mathematical/fapprx/basisexp.json
schema/methods_category/mathematical/fapprx/enum_options.json
schema/methods_category/mathematical/fapprx/enum_options.yml
schema/methods_category/mathematical/fapprx/ipol.json
schema/methods_category/mathematical/fapprx/ipol/enum_options.json
schema/methods_category/mathematical/fapprx/ipol/enum_options.yml
schema/methods_category/mathematical/fapprx/ipol/lin.json
schema/methods_category/mathematical/fapprx/ipol/poly.json
schema/methods_category/mathematical/fapprx/ipol/spline.json
schema/methods_category/mathematical/intgr/analytic.json
schema/methods_category/mathematical/intgr/diffeq.json
schema/methods_category/mathematical/intgr/enum_options.json
schema/methods_category/mathematical/intgr/enum_options.yml
schema/methods_category/mathematical/intgr/numquad.json
schema/methods_category/mathematical/intgr/transf.json
schema/methods_category/mathematical/intgr/analytic/enum_options.json
schema/methods_category/mathematical/intgr/analytic/enum_options.yml
schema/methods_category/mathematical/intgr/analytic/volume.json
schema/methods_category/mathematical/intgr/diffeq/enum_options.json
schema/methods_category/mathematical/intgr/diffeq/enum_options.yml
schema/methods_category/mathematical/intgr/diffeq/order1.json
schema/methods_category/mathematical/intgr/diffeq/order2.json
schema/methods_category/mathematical/intgr/numquad/enum_options.json
schema/methods_category/mathematical/intgr/numquad/enum_options.yml
schema/methods_category/mathematical/intgr/numquad/gauss.json
schema/methods_category/mathematical/intgr/numquad/newcot.json
schema/methods_category/mathematical/intgr/transf/enum_options.json
schema/methods_category/mathematical/intgr/transf/enum_options.yml
schema/methods_category/mathematical/intgr/transf/fourier.json
schema/methods_category/mathematical/linalg/dcomp.json
schema/methods_category/mathematical/linalg/diag.json
schema/methods_category/mathematical/linalg/enum_options.json
schema/methods_category/mathematical/linalg/enum_options.yml
schema/methods_category/mathematical/linalg/lintra.json
schema/methods_category/mathematical/linalg/matf.json
schema/methods_category/mathematical/linalg/diag/davidson.json
schema/methods_category/mathematical/linalg/diag/enum_options.json
schema/methods_category/mathematical/linalg/diag/enum_options.yml
schema/methods_category/mathematical/opt/diff.json
schema/methods_category/mathematical/opt/enum_options.json
schema/methods_category/mathematical/opt/enum_options.yml
schema/methods_category/mathematical/opt/ndiff.json
schema/methods_category/mathematical/opt/root.json
schema/methods_category/mathematical/opt/diff/bracket.json
schema/methods_category/mathematical/opt/diff/enum_options.json
schema/methods_category/mathematical/opt/diff/enum_options.yml
schema/methods_category/mathematical/opt/diff/local.json
schema/methods_category/mathematical/opt/diff/order1.json
schema/methods_category/mathematical/opt/diff/order2.json
schema/methods_category/mathematical/opt/diff/ordern.json
schema/methods_category/mathematical/opt/diff/ordern/cg.json
schema/methods_category/mathematical/opt/diff/ordern/enum_options.json
schema/methods_category/mathematical/opt/diff/ordern/enum_options.yml
schema/methods_category/mathematical/opt/ndiff/direct.json
schema/methods_category/mathematical/opt/ndiff/enum_options.json
schema/methods_category/mathematical/opt/ndiff/enum_options.yml
schema/methods_category/mathematical/opt/ndiff/pop.json
schema/methods_category/mathematical/opt/ndiff/stoch.json
schema/methods_category/mathematical/opt/root/bracket.json
schema/methods_category/mathematical/opt/root/enum_options.json
schema/methods_category/mathematical/opt/root/enum_options.yml
schema/methods_category/mathematical/opt/root/iter.json
schema/methods_category/physical/enum_options.json
schema/methods_category/physical/enum_options.yml
schema/methods_category/physical/qm.json
schema/methods_category/physical/qm/enum_options.json
schema/methods_category/physical/qm/enum_options.yml
schema/methods_category/physical/qm/wf.json
schema/methods_category/physical/qm/wf/ao.json
schema/methods_category/physical/qm/wf/enum_options.json
schema/methods_category/physical/qm/wf/enum_options.yml
schema/methods_category/physical/qm/wf/psp.json
schema/methods_category/physical/qm/wf/pw.json
schema/methods_category/physical/qm/wf/smearing.json
schema/methods_category/physical/qm/wf/tetrahedron.json
schema/methods_category/physical/qm/wf/ao/dunning.json
schema/methods_category/physical/qm/wf/ao/other.json
schema/methods_category/physical/qm/wf/ao/pople.json
schema/methods_directory/legacy/localorbital.json
schema/methods_directory/legacy/pseudopotential.json
schema/methods_directory/legacy/regression.json
schema/methods_directory/legacy/unknown.json
schema/methods_directory/mathematical/cg.json
schema/methods_directory/mathematical/davidson.json
schema/methods_directory/mathematical/regression.json
schema/methods_directory/mathematical/regression/data.json
schema/methods_directory/mathematical/regression/dataset.json
schema/methods_directory/mathematical/regression/per_feature_item.json
schema/methods_directory/mathematical/regression/precision.json
schema/methods_directory/mathematical/regression/precision_per_property.json
schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json
schema/methods_directory/mathematical/regression/linear/data_per_property.json
schema/methods_directory/physical/psp.json
schema/methods_directory/physical/pw.json
schema/methods_directory/physical/smearing.json
schema/methods_directory/physical/tetrahedron.json
schema/methods_directory/physical/ao/dunning.json
schema/methods_directory/physical/ao/enum_options.json
schema/methods_directory/physical/ao/enum_options.yml
schema/methods_directory/physical/ao/other.json
schema/methods_directory/physical/ao/pople.json
schema/methods_directory/physical/psp/file.json
schema/model/categorized_model.json
schema/model/model_parameters.json
schema/model/model_without_method.json
schema/model/mixins/dispersion_correction.json
schema/model/mixins/enum_options.json
schema/model/mixins/enum_options.yml
schema/model/mixins/hubbard.json
schema/model/mixins/spin_orbit_coupling.json
schema/model/mixins/spin_polarization.json
schema/model/mixins/dft/double_hybrid_functional.json
schema/model/mixins/dft/enum_options.json
schema/model/mixins/dft/enum_options.yml
schema/model/mixins/dft/gga_functional.json
schema/model/mixins/dft/hybrid_functional.json
schema/model/mixins/dft/lda_functional.json
schema/model/mixins/dft/mgga_functional.json
schema/models_category/enum_options.json
schema/models_category/enum_options.yml
schema/models_category/pb.json
schema/models_category/st.json
schema/models_category/pb/enum_options.json
schema/models_category/pb/enum_options.yml
schema/models_category/pb/qm.json
schema/models_category/pb/qm/abin.json
schema/models_category/pb/qm/dft.json
schema/models_category/pb/qm/enum_options.json
schema/models_category/pb/qm/enum_options.yml
schema/models_category/pb/qm/semp.json
schema/models_category/pb/qm/abin/enum_options.json
schema/models_category/pb/qm/abin/enum_options.yml
schema/models_category/pb/qm/abin/gw.json
schema/models_category/pb/qm/dft/enum_options.json
schema/models_category/pb/qm/dft/enum_options.yml
schema/models_category/pb/qm/dft/ksdft.json
schema/models_category/pb/qm/dft/ksdft/double_hybrid.json
schema/models_category/pb/qm/dft/ksdft/enum_options.json
schema/models_category/pb/qm/dft/ksdft/enum_options.yml
schema/models_category/pb/qm/dft/ksdft/gga.json
schema/models_category/pb/qm/dft/ksdft/hybrid.json
schema/models_category/pb/qm/dft/ksdft/lda.json
schema/models_category/pb/qm/dft/ksdft/mgga.json
schema/models_category/st/det.json
schema/models_category/st/enum_options.json
schema/models_category/st/enum_options.yml
schema/models_category/st/det/enum_options.json
schema/models_category/st/det/enum_options.yml
schema/models_category/st/det/ml.json
schema/models_category/st/det/ml/enum_options.json
schema/models_category/st/det/ml/enum_options.yml
schema/models_category/st/det/ml/re.json
schema/models_directory/double_hybrid.json
schema/models_directory/gga.json
schema/models_directory/gw.json
schema/models_directory/hybrid.json
schema/models_directory/lda.json
schema/models_directory/mgga.json
schema/models_directory/re.json
schema/models_directory/legacy/dft.json
schema/models_directory/legacy/ml.json
schema/models_directory/legacy/unknown.json
schema/properties_directory/derived_properties.json
schema/properties_directory/electronic_configuration.json
schema/properties_directory/elemental/atomic_radius.json
schema/properties_directory/elemental/electronegativity.json
schema/properties_directory/elemental/ionization_potential.json
schema/properties_directory/non-scalar/average_potential_profile.json
schema/properties_directory/non-scalar/band_gaps.json
schema/properties_directory/non-scalar/band_structure.json
schema/properties_directory/non-scalar/charge_density_profile.json
schema/properties_directory/non-scalar/density_of_states.json
schema/properties_directory/non-scalar/dielectric_tensor.json
schema/properties_directory/non-scalar/file_content.json
schema/properties_directory/non-scalar/phonon_dispersions.json
schema/properties_directory/non-scalar/phonon_dos.json
schema/properties_directory/non-scalar/potential_profile.json
schema/properties_directory/non-scalar/reaction_energy_profile.json
schema/properties_directory/non-scalar/stress_tensor.json
schema/properties_directory/non-scalar/total_energy_contributions.json
schema/properties_directory/non-scalar/vibrational_spectrum.json
schema/properties_directory/scalar/electron_affinity.json
schema/properties_directory/scalar/fermi_energy.json
schema/properties_directory/scalar/formation_energy.json
schema/properties_directory/scalar/ionization_potential.json
schema/properties_directory/scalar/pressure.json
schema/properties_directory/scalar/reaction_energy_barrier.json
schema/properties_directory/scalar/surface_energy.json
schema/properties_directory/scalar/total_energy.json
schema/properties_directory/scalar/total_force.json
schema/properties_directory/scalar/valence_band_offset.json
schema/properties_directory/scalar/zero_point_energy.json
schema/properties_directory/structural/atomic_forces.json
schema/properties_directory/structural/basis.json
schema/properties_directory/structural/density.json
schema/properties_directory/structural/elemental_ratio.json
schema/properties_directory/structural/inchi.json
schema/properties_directory/structural/inchi_key.json
schema/properties_directory/structural/lattice.json
schema/properties_directory/structural/magnetic_moments.json
schema/properties_directory/structural/molecular_pattern.json
schema/properties_directory/structural/p-norm.json
schema/properties_directory/structural/symmetry.json
schema/properties_directory/structural/volume.json
schema/properties_directory/structural/basis/atomic_constraints.json
schema/properties_directory/structural/basis/atomic_coordinate.json
schema/properties_directory/structural/basis/atomic_coordinates.json
schema/properties_directory/structural/basis/atomic_element.json
schema/properties_directory/structural/basis/bonds.json
schema/properties_directory/structural/lattice/lattice_bravais.json
schema/properties_directory/structural/lattice/lattice_vectors.json
schema/properties_directory/structural/patterns/functional_group.json
schema/properties_directory/structural/patterns/ring.json
schema/properties_directory/structural/patterns/special_bond.json
schema/properties_directory/workflow/convergence/electronic.json
schema/properties_directory/workflow/convergence/ionic.json
schema/properties_directory/workflow/convergence/kpoint.json
schema/property/base.json
schema/property/meta.json
schema/property/raw.json
schema/property/source.json
schema/software/application.json
schema/software/executable.json
schema/software/flavor.json
schema/software/template.json
schema/software_directory/ml/exabyteml.json
schema/software_directory/ml/unit/execution.json
schema/software_directory/ml/unit/processing.json
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