@mat3ra/esse 2026.8.13-0 → 2026.8.18-0

package/schema/software_directory/modeling/espresso/arguments.json

@@ -1,44 +0,0 @@
-{
-    "$id": "software-directory/modeling/espresso/arguments",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "quantum espresso arguments schema",
-    "type": "object",
-    "properties": {
-        "nimage": {
-            "description": "Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.",
-            "type": "integer",
-            "default": 1,
-            "minimum": 1,
-            "maximum": 100
-        },
-        "npools": {
-            "description": "Each image can be subpartitioned into `pools`, each taking care of a group of k-points.",
-            "type": "integer",
-            "default": 1,
-            "minimum": 1,
-            "maximum": 100
-        },
-        "nband": {
-            "description": "Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).",
-            "type": "integer",
-            "default": 1,
-            "minimum": 1,
-            "maximum": 100
-        },
-        "ntg": {
-            "description": "In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.",
-            "type": "integer",
-            "default": 1,
-            "minimum": 1,
-            "maximum": 100
-        },
-        "ndiag": {
-            "description": "A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.",
-            "type": "integer",
-            "default": 1,
-            "minimum": 1,
-            "maximum": 100
-        }
-    },
-    "additionalProperties": false
-}

package/schema/software_directory/modeling/espresso.json

@@ -1,34 +0,0 @@
-{
-    "$id": "software-directory/modeling/espresso",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "espresso app schema",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "espresso"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "Quantum Espresso"
-            ]
-        },
-        "version": {
-            "enum": [
-                "5.2.1",
-                "5.4.0",
-                "6.0.0",
-                "6.3",
-                "6.4.1",
-                "6.5.0",
-                "6.6.0",
-                "6.7.0",
-                "6.8.0",
-                "7.0",
-                "7.2",
-                "7.3"
-            ]
-        }
-    }
-}

package/schema/software_directory/modeling/lammps.json

@@ -1,40 +0,0 @@
-{
-    "$id": "software-directory/modeling/lammps",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "LAMMPS",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "lammps"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "LAMMPS"
-            ]
-        },
-        "version": {
-            "enum": [
-                "2025.07.22.2"
-            ]
-        },
-        "build": {
-            "enum": [
-                "GNU",
-                "Intel",
-                "CUDA"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "lmp"
-            ]
-        }
-    }
-}

package/schema/software_directory/modeling/nwchem.json

@@ -1,34 +0,0 @@
-{
-    "$id": "software-directory/modeling/nwchem",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "NWChem",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "NWChem"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations"
-            ]
-        },
-        "version": {
-            "enum": [
-                "6.6",
-                "7.0.2"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "nwchem"
-            ]
-        }
-    }
-}

package/schema/software_directory/modeling/unit/execution.json

@@ -1,14 +0,0 @@
-{
-    "$id": "software-directory/modeling/unit/execution",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit schema for physics-based simulation engines (defined using espresso as example)",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../../workflow/unit/execution.json"
-        },
-        {
-            "$ref": "../../../workflow/unit/input/_input.json"
-        }
-    ]
-}

package/schema/software_directory/modeling/vasp.json

@@ -1,40 +0,0 @@
-{
-    "$id": "software-directory/modeling/vasp",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "vienna ab-inito simulation package",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "vasp"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "vienna ab-initio simulation package"
-            ]
-        },
-        "flavor": {
-            "enum": [
-                "vasp",
-                "vasp_nscf",
-                "vasp_bands"
-            ]
-        },
-        "version": {
-            "enum": [
-                "5.3.5"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "vasp"
-            ]
-        }
-    }
-}

package/schema/software_directory/scripting/jupyter-lab.json

@@ -1,38 +0,0 @@
-{
-    "$id": "software-directory/scripting/jupyter-lab",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Jupyter Lab Application Schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "jupyterLab"
-            ]
-        },
-        "flavor": {
-            "enum": [
-                "notebook"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "Jupyter Lab"
-            ]
-        },
-        "version": {
-            "enum": [
-                "0.33.12"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "jupyter"
-            ]
-        }
-    }
-}

package/schema/software_directory/scripting/python.json

@@ -1,52 +0,0 @@
-{
-    "$id": "software-directory/scripting/python",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Python Programing Language Schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "python"
-            ]
-        },
-        "flavor": {
-            "enum": [
-                "python2",
-                "python3"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "Python Script"
-            ]
-        },
-        "version": {
-            "enum": [
-                "2.7.5",
-                "3.6.1"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "python"
-            ]
-        },
-        "arguments": {
-            "description": "Optional arguments passed to the Python script",
-            "type": "string"
-        },
-        "environment": {
-            "description": "Optional environment variables exported before running the Python script",
-            "type": "object"
-        },
-        "dependencies": {
-            "description": "Optional Python dependencies, e.g. amqp==1.4.6",
-            "type": "array"
-        }
-    }
-}

package/schema/software_directory/scripting/shell.json

@@ -1,52 +0,0 @@
-{
-    "$id": "software-directory/scripting/shell",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Shell Scripting Language Schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../software/application.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "shell"
-            ]
-        },
-        "flavor": {
-            "enum": [
-                "sh",
-                "bash",
-                "zsh",
-                "csh"
-            ]
-        },
-        "summary": {
-            "enum": [
-                "Shell Script"
-            ]
-        },
-        "version": {
-            "enum": [
-                "4.2.46"
-            ]
-        },
-        "exec": {
-            "enum": [
-                "sh",
-                "bash",
-                "zsh",
-                "csh"
-            ]
-        },
-        "arguments": {
-            "description": "Optional arguments passed to the Shell script",
-            "type": "string"
-        },
-        "environment": {
-            "description": "Optional environment variables exported before running the Shell script",
-            "type": "object"
-        }
-    }
-}

package/schema/software_directory/scripting/unit/execution.json

@@ -1,14 +0,0 @@
-{
-    "$id": "software-directory/scripting/unit/execution",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit schema for scripting-based applications",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../../workflow/unit/execution.json"
-        },
-        {
-            "$ref": "../../../workflow/unit/input/_input.json"
-        }
-    ]
-}

package/schema/system/_material.json

@@ -1,20 +0,0 @@
-{
-    "$id": "system/-material",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Material entity reference schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "entity_reference.json"
-        }
-    ],
-    "properties": {
-        "cls": {
-            "description": "Material class",
-            "type": "string",
-            "enum": [
-                "Material"
-            ]
-        }
-    }
-}

package/schema/system/_parent_job.json

@@ -1,20 +0,0 @@
-{
-    "$id": "system/-parent-job",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Parent job entity reference schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "entity_reference.json"
-        }
-    ],
-    "properties": {
-        "cls": {
-            "description": "Job class",
-            "type": "string",
-            "enum": [
-                "Job"
-            ]
-        }
-    }
-}

package/schema/system/_project.json

@@ -1,20 +0,0 @@
-{
-    "$id": "system/-project",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Project entity reference schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "entity_reference.json"
-        }
-    ],
-    "properties": {
-        "cls": {
-            "description": "Project class",
-            "type": "string",
-            "enum": [
-                "Project"
-            ]
-        }
-    }
-}

package/schema/system/bankable.json

@@ -1,15 +0,0 @@
-{
-    "$id": "system/bankable",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "bankable schema",
-    "type": "object",
-    "properties": {
-        "exabyteId": {
-            "description": "Identity of the corresponding bank entity",
-            "type": "string"
-        }
-    },
-    "required": [
-        "exabyteId"
-    ]
-}

package/schema/system/consistency_check.json

@@ -1,35 +0,0 @@
-{
-    "$id": "system/consistency-check",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "consistency check",
-    "type": "object",
-    "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
-    "properties": {
-        "key": {
-            "type": "string",
-            "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
-        },
-        "name": {
-            "type": "string",
-            "description": "Name of the consistency check that is performed, which is listed in an enum."
-        },
-        "severity": {
-            "enum": [
-                "info",
-                "warning",
-                "error"
-            ],
-            "description": "Severity level of the problem, which is used in UI to differentiate."
-        },
-        "message": {
-            "type": "string",
-            "description": "Message generated by the consistency check describing the problem."
-        }
-    },
-    "required": [
-        "key",
-        "name",
-        "severity",
-        "message"
-    ]
-}

package/schema/system/creator.json

@@ -1,23 +0,0 @@
-{
-    "$id": "system/creator",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Creator entity reference schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "entity_reference.json"
-        }
-    ],
-    "properties": {
-        "cls": {
-            "description": "Creator class",
-            "type": "string",
-            "enum": [
-                "User"
-            ]
-        }
-    },
-    "required": [
-        "cls"
-    ]
-}

package/schema/system/creator_account.json

@@ -1,14 +0,0 @@
-{
-    "$id": "system/creator-account",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "creator account schema",
-    "type": "object",
-    "properties": {
-        "creatorAccount": {
-            "$ref": "entity_reference.json"
-        }
-    },
-    "required": [
-        "creatorAccount"
-    ]
-}

package/schema/system/database_source.json

@@ -1,45 +0,0 @@
-{
-    "$id": "system/database-source",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "database source schema",
-    "description": "information about a database source",
-    "type": "object",
-    "properties": {
-        "id": {
-            "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
-            "oneOf": [
-                {
-                    "type": "string"
-                },
-                {
-                    "type": "number"
-                }
-            ]
-        },
-        "source": {
-            "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
-            "type": "string"
-        },
-        "origin": {
-            "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
-            "type": "boolean"
-        },
-        "data": {
-            "description": "Original response from external source.",
-            "type": "object"
-        },
-        "doi": {
-            "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
-            "type": "string"
-        },
-        "url": {
-            "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
-            "type": "string"
-        }
-    },
-    "required": [
-        "id",
-        "source",
-        "origin"
-    ]
-}

package/schema/system/defaultable.json

@@ -1,13 +0,0 @@
-{
-    "$id": "system/defaultable",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "defaultable entity schema",
-    "type": "object",
-    "properties": {
-        "isDefault": {
-            "description": "Identifies that entity is defaultable",
-            "type": "boolean",
-            "default": false
-        }
-    }
-}

package/schema/system/description.json

@@ -1,15 +0,0 @@
-{
-    "$id": "system/description",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Description schema",
-    "type": "object",
-    "properties": {
-        "description": {
-            "description": "entity description",
-            "type": "string"
-        },
-        "descriptionObject": {
-            "type": "object"
-        }
-    }
-}

package/schema/system/entity_reference.json

@@ -1,21 +0,0 @@
-{
-    "$id": "system/entity-reference",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "entity reference schema",
-    "type": "object",
-    "properties": {
-        "_id": {
-            "description": "entity identity",
-            "type": "string"
-        },
-        "cls": {
-            "description": "entity class",
-            "type": "string"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        }
-    },
-    "required": ["_id"]
-}

package/schema/system/file_source.json

@@ -1,30 +0,0 @@
-{
-    "$id": "system/file-source",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "file source schema",
-    "description": "file source with the information inside",
-    "type": "object",
-    "properties": {
-        "extension": {
-            "description": "file extension",
-            "type": "string"
-        },
-        "filename": {
-            "description": "file name without extension",
-            "type": "string"
-        },
-        "text": {
-            "description": "file content as raw text",
-            "type": "string"
-        },
-        "hash": {
-            "description": "MD5 hash based on file content",
-            "type": "string"
-        }
-    },
-    "required": [
-        "filename",
-        "text",
-        "hash"
-    ]
-}