npm - @mat3ra/esse - Versions diffs - 2025.8.14-0 → 2025.10.8-0 - Mend

package/dist/js/example/element.json +2 -1

package/dist/js/example/properties_directory/elemental/ionization_potential.json +2 -1

package/dist/js/example/properties_directory/workflow/convergence/electronic.json +1 -0

package/dist/js/example/properties_directory/workflow/convergence/ionic.json +1 -0

package/dist/js/example/property/{base.json → holder.json} +10 -8

package/dist/js/example/workflow/unit/io/object_storage.json +2 -1

package/dist/js/schema/core/abstract/2d_data.json +15 -5

package/dist/js/schema/core/abstract/2d_plot.json +15 -10

package/dist/js/schema/core/primitive/1d_data_series.json +1 -4

package/dist/js/schema/core/{reusable/axis_enum.json → primitive/axis_3d_names_enum.json} +1 -1

package/dist/js/schema/core/reference/exabyte.json +4 -4

package/dist/js/schema/core/reusable/{coordinate_conditions.json → coordinate_conditions/index.json} +1 -1

package/dist/js/schema/core/reusable/energy.json +1 -1

package/dist/js/schema/core/{abstract → reusable}/kpoint.json +1 -1

package/dist/js/schema/definitions/{materials.json → material.json} +1 -1

package/dist/js/schema/element.json +5 -2

package/dist/js/schema/job.json +168 -187

package/dist/js/schema/methods_directory/physical/psp/file.json +3 -1

package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +3 -1

package/dist/js/schema/methods_directory/physical/psp.json +3 -1

package/dist/js/schema/properties_directory/elemental/atomic_radius.json +1 -0

package/dist/js/schema/properties_directory/elemental/electronegativity.json +1 -0

package/dist/js/schema/properties_directory/elemental/ionization_potential.json +3 -2

package/dist/js/schema/properties_directory/jupyter_notebook_endpoint.json +28 -0

package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +3 -2

package/dist/js/schema/properties_directory/non_scalar/band_structure.json +18 -11

package/dist/js/schema/properties_directory/non_scalar/charge_density_profile.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +18 -8

package/dist/js/schema/properties_directory/non_scalar/dielectric_tensor.json +3 -2

package/dist/js/schema/properties_directory/non_scalar/file_content.json +2 -1

package/dist/js/schema/properties_directory/non_scalar/final_structure.json +25 -0

package/dist/js/schema/properties_directory/non_scalar/hubbard_u.json +4 -2

package/dist/js/schema/properties_directory/non_scalar/hubbard_v.json +5 -4

package/dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json +4 -3

package/dist/js/schema/properties_directory/non_scalar/is_relaxed.json +25 -0

package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/phonon_dos.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json +6 -1

package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +26 -4

package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json +17 -11

package/dist/js/schema/properties_directory/non_scalar/workflow.json +5503 -0

package/dist/js/schema/properties_directory/reusable/hubbard_parameters.json +70 -0

package/dist/js/schema/properties_directory/scalar/electron_affinity.json +2 -2

package/dist/js/schema/properties_directory/scalar/fermi_energy.json +2 -2

package/dist/js/schema/properties_directory/scalar/formation_energy.json +2 -2

package/dist/js/schema/properties_directory/scalar/ionization_potential.json +2 -2

package/dist/js/schema/properties_directory/scalar/pressure.json +3 -1

package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +2 -2

package/dist/js/schema/properties_directory/scalar/surface_energy.json +2 -2

package/dist/js/schema/properties_directory/scalar/total_energy.json +2 -2

package/dist/js/schema/properties_directory/scalar/total_force.json +3 -1

package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +2 -2

package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +2 -2

package/dist/js/schema/properties_directory/structural/atomic_forces.json +6 -1

package/dist/js/schema/properties_directory/structural/basis/atomic_constraints_property.json +4 -0

package/dist/js/schema/properties_directory/structural/basis/boundary_conditions.json +33 -0

package/dist/js/schema/properties_directory/structural/lattice/{lattice_vectors.json → units.json} +1 -1

package/dist/js/schema/properties_directory/structural/magnetic_moments.json +6 -1

package/dist/js/schema/properties_directory/structural/molecular_pattern.json +12 -3

package/dist/js/schema/properties_directory/structural/patterns/functional_group.json +3 -0

package/dist/js/schema/properties_directory/structural/patterns/ring.json +3 -0

package/dist/js/schema/properties_directory/structural/patterns/special_bond.json +3 -0

package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +4 -2

package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +7 -2

package/dist/js/schema/property/holder.json +7886 -0

package/dist/js/schema/property/meta_holder.json +244 -0

package/dist/js/schema/property/proto_holder.json +143 -0

package/dist/js/schema/property/source.json +9 -6

package/dist/js/schema/workflow/base_flow.json +162 -177

package/dist/js/schema/workflow/subworkflow/unit.json +3 -5

package/dist/js/schema/workflow/subworkflow.json +165 -182

package/dist/js/schema/workflow/unit/io/db.json +1 -2

package/dist/js/schema/workflow/unit/io/object_storage.json +1 -2

package/dist/js/schema/workflow/unit/io.json +3 -5

package/dist/js/schema/workflow/unit.json +3 -5

package/dist/js/schema/workflow.json +168 -187

package/dist/js/schemas.json +1 -1

package/dist/js/types.d.ts +6346 -4266

package/example/properties_directory/elemental/ionization_potential.json +2 -1

package/example/properties_directory/non-scalar/hubbard_v.json +3 -3

package/example/properties_directory/non-scalar/hubbard_v_nn.json +3 -3

package/example/properties_directory/workflow/convergence/electronic.json +1 -0

package/example/properties_directory/workflow/convergence/ionic.json +1 -0

package/example/property/{base.json → holder.json} +11 -2

package/example/workflow/unit/io/object_storage.json +2 -1

package/package.json +3 -3

package/schema/core/abstract/2d_data.json +14 -1

package/schema/core/abstract/2d_plot.json +0 -5

package/schema/core/primitive/1d_data_series.json +1 -4

package/schema/core/primitive/axis_3d_names_enum.json +1 -1

package/schema/core/reference/exabyte.json +5 -5

package/schema/core/reusable/coordinate_conditions/index.json +2 -2

package/schema/core/reusable/energy.json +1 -1

package/schema/core/reusable/kpoint.json +1 -1

package/schema/definitions/material.json +1 -1

package/schema/methods_directory/physical/psp/file_data_item.json +3 -1

package/schema/properties_directory/elemental/atomic_radius.json +4 -1

package/schema/properties_directory/elemental/electronegativity.json +4 -1

package/schema/properties_directory/elemental/ionization_potential.json +6 -3

package/schema/properties_directory/jupyter_notebook_endpoint.json +28 -0

package/schema/properties_directory/non-scalar/average_potential_profile.json +5 -2

package/schema/properties_directory/non-scalar/band_gaps.json +4 -2

package/schema/properties_directory/non-scalar/band_structure.json +8 -2

package/schema/properties_directory/non-scalar/charge_density_profile.json +5 -2

package/schema/properties_directory/non-scalar/density_of_states.json +6 -2

package/schema/properties_directory/non-scalar/dielectric_tensor.json +4 -2

package/schema/properties_directory/non-scalar/file_content.json +2 -1

package/schema/properties_directory/non-scalar/final_structure.json +25 -0

package/schema/properties_directory/non-scalar/hubbard_u.json +5 -2

package/schema/properties_directory/non-scalar/hubbard_v.json +7 -26

package/schema/properties_directory/non-scalar/hubbard_v_nn.json +12 -2

package/schema/properties_directory/non-scalar/is_relaxed.json +25 -0

package/schema/properties_directory/non-scalar/phonon_dispersions.json +5 -2

package/schema/properties_directory/non-scalar/phonon_dos.json +5 -2

package/schema/properties_directory/non-scalar/potential_profile.json +5 -2

package/schema/properties_directory/non-scalar/reaction_energy_profile.json +5 -2

package/schema/properties_directory/non-scalar/stress_tensor.json +8 -2

package/schema/properties_directory/non-scalar/total_energy_contributions.json +25 -5

package/schema/properties_directory/non-scalar/vibrational_spectrum.json +5 -2

package/schema/properties_directory/non-scalar/workflow.json +21 -0

package/schema/properties_directory/reusable/hubbard_parameters.json +36 -0

package/schema/properties_directory/scalar/electron_affinity.json +5 -2

package/schema/properties_directory/scalar/fermi_energy.json +5 -2

package/schema/properties_directory/scalar/formation_energy.json +5 -2

package/schema/properties_directory/scalar/ionization_potential.json +5 -2

package/schema/properties_directory/scalar/pressure.json +6 -2

package/schema/properties_directory/scalar/reaction_energy_barrier.json +5 -2

package/schema/properties_directory/scalar/surface_energy.json +5 -2

package/schema/properties_directory/scalar/total_energy.json +6 -2

package/schema/properties_directory/scalar/total_force.json +6 -2

package/schema/properties_directory/scalar/valence_band_offset.json +5 -2

package/schema/properties_directory/scalar/zero_point_energy.json +5 -2

package/schema/properties_directory/structural/atomic_forces.json +7 -2

package/schema/properties_directory/structural/basis/atomic_constraints_property.json +5 -1

package/schema/properties_directory/structural/basis/boundary_conditions.json +25 -0

package/schema/properties_directory/structural/lattice/units.json +1 -1

package/schema/properties_directory/structural/magnetic_moments.json +7 -2

package/schema/properties_directory/structural/patterns/functional_group.json +4 -1

package/schema/properties_directory/structural/patterns/ring.json +4 -1

package/schema/properties_directory/structural/patterns/special_bond.json +4 -1

package/schema/properties_directory/workflow/convergence/electronic.json +4 -2

package/schema/properties_directory/workflow/convergence/ionic.json +8 -3

package/schema/property/holder.json +180 -0

package/schema/property/meta_holder.json +42 -0

package/schema/property/proto_holder.json +51 -0

package/schema/property/source.json +5 -2

package/schema/workflow/base_flow.json +2 -16

package/schema/workflow/unit/io/db.json +1 -2

package/schema/workflow/unit/io/object_storage.json +1 -2

package/schema/workflow/unit/io.json +1 -1

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/schema/property/base.json +0 -346

package/dist/js/schema/property/meta.json +0 -346

package/dist/js/schema/property/raw.json +0 -346

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 -657

package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +0 -661

package/dist/js/schema/software_directory/ml/unit/execution/score.json +0 -647

package/dist/js/schema/software_directory/ml/unit/execution/train.json +0 -670

package/dist/js/schema/software_directory/ml/unit/execution.json +0 -2636

package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -269

package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -289

package/dist/js/schema/software_directory/ml/unit/processing/data_transformation.json +0 -293

package/dist/js/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -264

package/dist/js/schema/software_directory/ml/unit/processing/feature_selection.json +0 -268

package/dist/js/schema/software_directory/ml/unit/processing.json +0 -564

package/example/software_directory/ml/exabyteml.json +0 -6

package/example/software_directory/ml/unit/execution/evaluate/cross-validate.json +0 -17

package/example/software_directory/ml/unit/execution/initialize.json +0 -20

package/example/software_directory/ml/unit/execution/score.json +0 -15

package/example/software_directory/ml/unit/execution/train.json +0 -26

package/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -14

package/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -26

package/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -13

package/schema/property/base.json +0 -58

package/schema/property/meta.json +0 -11

package/schema/property/raw.json +0 -58

package/schema/software_directory/ml/exabyteml.json +0 -23

package/schema/software_directory/ml/unit/execution/evaluate/cross-validate.json +0 -26

package/schema/software_directory/ml/unit/execution/initialize.json +0 -30

package/schema/software_directory/ml/unit/execution/score.json +0 -14

package/schema/software_directory/ml/unit/execution/train.json +0 -39

package/schema/software_directory/ml/unit/execution.json +0 -17

package/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -50

package/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -70

package/schema/software_directory/ml/unit/processing/data_transformation.json +0 -8

package/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -45

package/schema/software_directory/ml/unit/processing/feature_selection.json +0 -8

package/schema/software_directory/ml/unit/processing.json +0 -11

@@ -10,7 +10,8 @@
         },
         {
             "name": "ionization_potential",
-            "value": 7.7
+            "value": 7.7,
+            "units": "eV"
         }
     ],
     "symbol": "Si"

@@ -1,4 +1,5 @@
 {
     "name": "ionization_potential",
-    "value": 7.7
+    "value": 7.7,
+    "units": "eV"
 }

@@ -1,4 +1,5 @@
 {
+    "name": "convergence_electronic",
     "data": [
         [
             -123.45678,

@@ -1,4 +1,5 @@
 {
+    "name": "convergence_ionic",
     "data": [
         {
             "electronic": {

@@ -17,15 +17,17 @@
         "cls": "Account",
         "slug": "exabyte"
     },
+    "repetition": 0,
     "schemaVersion": "0.2.0",
     "slug": "pressure",
     "source": {
-        "_id": "nDAavgjrT5ezwFgod",
-        "owner": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "Account",
-            "slug": "exabyte"
-        },
-        "title": "My Calculation"
-    }
+        "type": "exabyte",
+        "info": {
+            "jobId": "XnYKCmgaAAzSQH5ac",
+            "unitId": "873d0293d04af431d31f07a0-pw-scf"
+        }
+    },
+    "exabyteId": [
+        "XnYKCmgaAAzSQH5ac"
+    ]
 }

@@ -8,5 +8,6 @@
         "REGION": "us-east-1",
         "SIZE": 6582,
         "TIMESTAMP": "1614217411"
-    }
+    },
+    "filetype": "text/html"
 }

@@ -10,7 +10,20 @@
     "properties": {
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -20,10 +33,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

@@ -1,5 +1,5 @@
 {
-    "$id": "core/reusable/axis-enum",
+    "$id": "core/primitive/axis-3d-names-enum",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Axis Enum",
     "type": "string",

@@ -2,11 +2,11 @@
     "$id": "core/reference/exabyte",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "type": "object",
+    "required": [
+        "jobId",
+        "unitId"
+    ],
     "properties": {
-        "materialId": {
-            "description": "Material's identity. Used for protoProperties.",
-            "type": "string"
-        },
         "jobId": {
             "description": "Job's identity",
             "type": "string"

@@ -1,5 +1,5 @@
 {
-    "$id": "core/reusable/coordinate-conditions",
+    "$id": "core/reusable/coordinate-conditions/index",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Coordinate Conditions Schema",
     "description": "Combined schema for all coordinate condition types",

@@ -13,7 +13,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

@@ -1,5 +1,5 @@
 {
-    "$id": "core/abstract/kpoint",
+    "$id": "core/reusable/kpoint",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "kpoint schema",
     "description": "A k-point is a point in reciprocal space of a crystal.",

@@ -1,5 +1,5 @@
 {
-    "$id": "definitions/materials",
+    "$id": "definitions/material",
     "title": "Materials Definitions",
     "form_factor": {
         "description": "Form factor of the material",

@mat3ra/esse 2025.8.14-0 → 2025.10.8-0