@mat3ra/esse 2026.8.13-0 → 2026.8.18-0

package/schema/property/holder.json

@@ -1,208 +0,0 @@
-{
-    "$id": "property/holder",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Property holder schema",
-    "type": "object",
-    "allOf": [
-        {
-            "description": "entity schema",
-            "$ref": "../in_memory_entity/base.json"
-        }
-    ],
-    "properties": {
-        "group": {
-            "description": "property group, e.g. qe:dft:gga:pbe",
-            "type": "string"
-        },
-        "data": {
-            "description": "container of the information, specific to each property",
-            "type": "object",
-            "oneOf": [
-                {
-                    "$ref": "../properties_directory/scalar/valence_band_offset.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/zero_point_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/pressure.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/reaction_energy_barrier.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/surface_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/interfacial_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/defect_formation_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/thermal_correction_to_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/thermal_correction_to_enthalpy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/total_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/total_force.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/fermi_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/formation_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/homo_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/ionization_potential.json"
-                },
-                {
-                    "$ref": "../properties_directory/scalar/lumo_energy.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/stress_tensor.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/band_gaps.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/band_structure.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/phonon_dispersions.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/total_energy_contributions.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/formation_energy_contributions.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/phonon_dos.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/potential_profile.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/wavefunction_amplitude.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/reaction_energy_profile.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/density_of_states.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/dielectric_tensor.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/file_content.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/hubbard_u.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/hubbard_v.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/hubbard_v_nn.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/average_potential_profile.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/charge_density_profile.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/workflow.json"
-                },
-                {
-                    "$ref": "../properties_directory/structural/magnetic_moments.json"
-                },
-                {
-                    "$ref": "../properties_directory/structural/atomic_forces.json"
-                },
-                {
-                    "$ref": "../properties_directory/workflow/convergence/electronic.json"
-                },
-                {
-                    "$ref": "../properties_directory/workflow/convergence/ionic.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/is_relaxed.json"
-                },
-                {
-                    "$ref": "../properties_directory/non-scalar/final_structure.json"
-                },
-                {
-                    "$ref": "../properties_directory/jupyter_notebook_endpoint.json"
-                }
-            ],
-            "discriminator": {
-                "propertyName": "name"
-            }
-        },
-        "source": {
-            "type": "object",
-            "properties": {
-                "type": {
-                    "description": "Type of the material property's source.",
-                    "type": "string"
-                },
-                "info": {
-                    "$ref": "../core/reference/exabyte.json"
-                }
-            },
-            "required": [
-                "type",
-                "info"
-            ]
-        },
-        "exabyteId": {
-            "description": "Id of the corresponding item in the entity bank that this property is obtained for",
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
-        },
-        "precision": {
-            "type": "object",
-            "properties": {
-                "value": {
-                    "type": "number"
-                },
-                "metric": {
-                    "type": "string"
-                }
-            }
-        },
-        "systemTags": {
-            "description": "property system tags, marks property system characteristics, values refined or best (could be both)",
-            "type": "array",
-            "items": {
-                "type": "string",
-                "enum": [
-                    "isRefined",
-                    "isBest"
-                ]
-            }
-        },
-        "repetition": {
-            "type": "number"
-        }
-    },
-    "required": [
-        "data",
-        "source",
-        "repetition",
-        "exabyteId"
-    ]
-}
-

package/schema/property/meta_holder.json

@@ -1,42 +0,0 @@
-{
-    "$id": "property/meta-holder",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Meta property holder schema",
-    "type": "object",
-    "allOf": [
-        {
-            "description": "entity schema",
-            "$ref": "../in_memory_entity/base.json"
-        }
-    ],
-    "properties": {
-        "data": {
-            "description": "container of the information, specific to each property",
-            "type": "object",
-            "oneOf": [
-                {
-                    "$ref": "../methods_directory/physical/psp/file_data_item.json"
-                }
-            ]
-        },
-        "source": {
-            "type": "object",
-            "properties": {
-                "type": {
-                    "description": "Type of the material property's source.",
-                    "type": "string"
-                },
-                "info": {
-                    "type": "object"
-                }
-            },
-            "required": [
-                "type"
-            ]
-        }
-    },
-    "required": [
-        "data",
-        "source"
-    ]
-}

package/schema/property/proto_holder.json

@@ -1,51 +0,0 @@
-{
-    "$id": "property/proto-holder",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Proto property holder schema",
-    "type": "object",
-    "allOf": [
-        {
-            "description": "entity schema",
-            "$ref": "../in_memory_entity/base.json"
-        }
-    ],
-    "properties": {
-        "data": {
-            "description": "container of the information, specific to each property",
-            "type": "object",
-            "oneOf": [
-                {
-                    "$ref": "../properties_directory/structural/basis/atomic_constraints_property.json"
-                },
-                {
-                    "$ref": "../properties_directory/structural/basis/boundary_conditions.json"
-                }
-            ]
-        },
-        "source": {
-            "type": "object",
-            "properties": {
-                "type": {
-                    "description": "Type of the material property's source.",
-                    "type": "string"
-                },
-                "info": {
-                    "type": "object",
-                    "properties": {
-                        "materialId": {
-                            "type": "string"
-                        }
-                    }
-                }
-            },
-            "required": [
-                "type",
-                "info"
-            ]
-        }
-    },
-    "required": [
-        "data",
-        "source"
-    ]
-}

package/schema/property/source.json

@@ -1,29 +0,0 @@
-{
-    "$id": "property/source",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Property source schema",
-    "type": "object",
-    "properties": {
-        "type": {
-            "description": "Type of the material property's source.",
-            "type": "string"
-        },
-        "url": {
-            "description": "Internet address of the reference.",
-            "type": "string"
-        },
-        "info": {
-            "oneOf": [
-                {
-                    "$ref": "../core/reference/exabyte.json"
-                },
-                {
-                    "$ref": "../core/reference/experiment.json"
-                }
-            ]
-        }
-    },
-    "required": [
-        "info"
-    ]
-}

package/schema/software/application/build_config.json

@@ -1,39 +0,0 @@
-{
-    "$id": "software/application/build-config",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "application versions with build config schema",
-    "type": "object",
-    "properties": {
-        "bio": {
-            "description": "The bio description used for the module files.",
-            "type": "string"
-        },
-        "moduleName": {
-            "description": "Modulefile name specific to application version and build type.",
-            "type": "string"
-        },
-        "imageName": {
-            "description": "Apptainer image name.",
-            "type": "string"
-        },
-        "imageTag": {
-            "description": "Apptainer image tag.",
-            "type": "string"
-        },
-        "dependencies": {
-            "description": "List of modulefile dependencies.",
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
-        },
-        "environmentVariables": {
-            "description": "Environment variables to be exported before running the application, containing the key and value pairs.",
-            "type": "object"
-        },
-        "prependVariables": {
-            "description": "Variables to be prepended to the existing environment variable before running the application, containing the key and value pairs, e.g., PATH, LD_LIBRARY_PATH, etc.",
-            "type": "object"
-        }
-    }
-}

package/schema/software/application.json

@@ -1,14 +0,0 @@
-{
-    "$id": "software/application",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "application schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../in_memory_entity/named_defaultable.json"
-        },
-        {
-            "$ref": "application_properties.json"
-        }
-    ]
-}

package/schema/software/application_properties.json

@@ -1,68 +0,0 @@
-{
-    "$id": "software/application-properties",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "application properties schema",
-    "type": "object",
-    "properties": {
-        "shortName": {
-            "description": "The short name of the application. e.g. qe",
-            "type": "string"
-        },
-        "summary": {
-            "description": "Application's short description.",
-            "type": "string"
-        },
-        "version": {
-            "description": "Application version. e.g. 5.3.5",
-            "type": "string"
-        },
-        "build": {
-            "description": "Application build. e.g. VTST",
-            "type": "string"
-        },
-        "isDefault": {
-            "description": "Whether the build is the default build",
-            "type": "boolean"
-        },
-        "isDefaultVersion": {
-            "description": "Whether the version is the default version",
-            "type": "boolean"
-        },
-        "hasAdvancedComputeOptions": {
-            "description": "Whether advanced compute options are present",
-            "type": "boolean"
-        },
-        "isLicensed": {
-            "description": "Whether licensing is present",
-            "type": "boolean"
-        },
-        "isUsingMaterial": {
-            "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
-            "type": "boolean"
-        },
-        "runConfig": {
-            "description": "The run configuration of the application",
-            "type": "object",
-            "properties": {
-                "commandTemplate": {
-                    "description": "The command template of the application",
-                    "type": "string"
-                },
-                "outFileName": {
-                    "description": "The output file name of the application",
-                    "type": "string"
-                }
-            },
-            "required": [
-                "commandTemplate",
-                "outFileName"
-            ]
-        }
-    },
-    "required": [
-        "shortName",
-        "summary",
-        "version",
-        "build"
-    ]
-}

package/schema/software/application_with_build_config.json

@@ -1,18 +0,0 @@
-{
-    "$id": "software/application-with-build-config",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "application with build config schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "application.json"
-        }
-    ],
-    "properties": {
-        "buildConfig": {
-            "description": "Build configuration for the application.",
-            "type": "object",
-            "$ref": "application/build_config.json"
-        }
-    }
-}

package/schema/software/executable.json

@@ -1,17 +0,0 @@
-{
-    "$id": "software/executable",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "executable schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../in_memory_entity/named_defaultable.json"
-        },
-        {
-            "$ref": "../system/runtime_items.json"
-        },
-        {
-            "$ref": "executable_properties.json"
-        }
-    ]
-}

package/schema/software/executable_properties.json

@@ -1,24 +0,0 @@
-{
-    "$id": "software/executable-properties",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "executable properties schema",
-    "type": "object",
-    "properties": {
-        "applicationName": {
-            "description": "name of the application this executable belongs to",
-            "type": "string"
-        },
-        "applicationVersion": {
-            "description": "version of the application this executable belongs to",
-            "type": "string"
-        },
-        "hasAdvancedComputeOptions": {
-            "description": "Whether advanced compute options are present",
-            "type": "boolean"
-        }
-    },
-    "required": [
-        "applicationName",
-        "applicationVersion"
-    ]
-}

package/schema/software/flavor.json

@@ -1,17 +0,0 @@
-{
-    "$id": "software/flavor",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "flavor schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../in_memory_entity/named_defaultable.json"
-        },
-        {
-            "$ref": "../system/runtime_items.json"
-        },
-        {
-            "$ref": "flavor_properties.json"
-        }
-    ]
-}

package/schema/software/flavor_properties.json

@@ -1,33 +0,0 @@
-{
-    "$id": "software/flavor-properties",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "flavor properties schema",
-    "type": "object",
-    "properties": {
-        "executableName": {
-            "description": "name of the executable this flavor belongs to",
-            "type": "string"
-        },
-        "applicationName": {
-            "description": "name of the application this flavor belongs to",
-            "type": "string"
-        },
-        "applicationVersion": {
-            "description": "version of the application this flavor belongs to",
-            "type": "string"
-        },
-        "input": {
-            "title": "execution unit input schema",
-            "type": "array",
-            "items": {
-                "$ref": "../workflow/unit/input/_inputItemId.json"
-            }
-        }
-    },
-    "required": [
-        "input",
-        "executableName",
-        "applicationName",
-        "applicationVersion"
-    ]
-}

package/schema/software/template.json

@@ -1,14 +0,0 @@
-{
-    "$id": "software/template",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "template schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../in_memory_entity/named.json"
-        },
-        {
-            "$ref": "template_properties.json"
-        }
-    ]
-}

package/schema/software/template_properties.json

@@ -1,44 +0,0 @@
-{
-    "$id": "software/template-properties",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "template properties schema",
-    "type": "object",
-    "properties": {
-        "executableName": {
-            "type": "string"
-        },
-        "applicationName": {
-            "type": "string"
-        },
-        "applicationVersion": {
-            "type": "string"
-        },
-        "contextProviders": {
-            "type": "array",
-            "items": {
-                "description": "render context provider names",
-                "type": "object",
-                "properties": {
-                    "name": {
-                        "type": "string",
-                        "tsType": "ContextProviderNameEnum"
-                    }
-                },
-                "required": [
-                    "name"
-                ]
-            }
-        },
-        "content": {
-            "description": "Content of the template. e.g. &CONTROL    calculation='scf' ...",
-            "type": "string"
-        }
-    },
-    "required": [
-        "contextProviders",
-        "content",
-        "executableName",
-        "applicationName",
-        "applicationVersion"
-    ]
-}

package/schema/software_directory/modeling/deepmd.json

@@ -1,35 +0,0 @@
-{
-    "$id": "software-directory/modeling/deepmd",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "DeePMD app schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "deepmd"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics"
-            ]
-        },
-        "version": {
-            "enum": [
-                "2.0.2"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "dp",
-                "lmp",
-                "python"
-            ]
-        }
-    }
-}