@mat3ra/esse 2026.1.15-0 → 2026.2.25-0
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/dist/js/example/properties_directory/non_scalar/wavefunction_amplitude.json +41 -0
- package/dist/js/schema/properties_directory/enum_options.json +89 -0
- package/dist/js/schema/properties_directory/non_scalar/wavefunction_amplitude.json +91 -0
- package/dist/js/schema/property/holder.json +90 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +100 -0
- package/example/properties_directory/non-scalar/wavefunction_amplitude.json +41 -0
- package/manifest/properties.yaml +10 -0
- package/package.json +2 -2
- package/schema/properties_directory/enum_options.json +89 -0
- package/schema/properties_directory/non-scalar/wavefunction_amplitude.json +41 -0
- package/schema/property/holder.json +3 -0
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{
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"yDataSeries": [
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[
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],
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"yAxis": {
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"label": "amplitude"
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"xDataArray": [
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"xAxis": {
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"label": "coordinate"
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},
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"name": "wavefunction_amplitude"
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}
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{
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"$id": "properties-directory/enum-options",
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"definitions": {
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"ExternalSource": {
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"type": "string",
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"enum": [
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"ICSD",
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"MaterialsProject",
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"MaterialsProjectLegacy"
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]
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},
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"PropertyType": {
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"type": "string",
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"enum": [
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"scalar",
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"non-scalar",
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"tensor",
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"object"
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"ScalarPropertyEnum": {
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"type": "string",
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"enum": [
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"fermi_energy",
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"ionization_potential",
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"pressure",
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"reaction_energy_barrier",
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"surface_energy",
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"total_energy",
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"total_force",
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"valence_band_offset",
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"zero_point_energy"
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]
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},
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"NonScalarPropertyEnum": {
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"type": "string",
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"enum": [
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"average_potential_profile",
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"band_gaps",
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"band_structure",
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"charge_density_profile",
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"convergence_electronic",
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"convergence_ionic",
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"density_of_states",
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"dielectric_tensor",
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"file_content",
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"final_structure",
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"hubbard_u",
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"hubbard_v",
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"hubbard_v_nn",
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"is_relaxed",
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"jupyter_notebook_endpoint",
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"phonon_dispersions",
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"phonon_dos",
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"potential_profile",
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"reaction_energy_profile",
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"wavefunction_amplitude",
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"workflow:pyml_predict"
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]
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"TensorPropertyEnum": {
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"enum": [
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"atomic_forces",
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"magnetic_moments",
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"stress_tensor"
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"ObjectPropertyEnum": {
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"type": "string",
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"enum": [
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"total_energy_contributions"
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]
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},
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"ProtoPropertyEnum": {
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"type": "string",
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"enum": [
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"atomic_constraints",
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"boundary_conditions"
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},
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"MetaPropertyEnum": {
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"type": "string",
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"enum": [
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"pseudopotential"
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}
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}
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}
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{
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"$id": "properties-directory/non-scalar/wavefunction-amplitude",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Wavefunction amplitude property schema",
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"type": "object",
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"required": [
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"name",
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"xAxis",
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"xDataArray",
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"yAxis",
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"yDataSeries"
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],
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"properties": {
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"xAxis": {
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"type": "object",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "axis schema",
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"required": [
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"label"
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],
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"properties": {
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"label": {
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"enum": [
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"coordinate"
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"description": "label of an axis object",
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"type": "string"
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"units": {
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"yAxis": {
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"type": "object",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "axis schema",
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"required": [
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"label"
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],
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"properties": {
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"label": {
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"enum": [
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"amplitude"
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],
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"description": "label of an axis object",
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"type": "string"
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"units": {
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"description": "units for an axis",
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},
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"name": {
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"enum": [
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"wavefunction_amplitude"
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]
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},
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"xDataArray": {
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"description": "array containing values of x Axis",
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"type": "array",
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"items": {
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"oneOf": [
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"yDataSeries": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "1 dimension data series schema",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Wavefunction amplitude property schema",
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"properties": {
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"xAxis": {
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"title": "Reaction energy profile property schema",
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