@mat3ra/esse 2025.8.20-0 → 2025.10.8-0

package/dist/js/schema/job.json

@@ -78,7 +78,7 @@
                                                 "input": {
                                                     "type": "array",
                                                     "items": {
-                                                        "anyOf": [
+                                                        "oneOf": [
                                                             {
                                                                 "$schema": "http://json-schema.org/draft-07/schema#",
                                                                 "title": "data IO rest API input schema",
@@ -131,8 +131,7 @@
                                                                             },
                                                                             "draft": {
                                                                                 "description": "whether the result should be saved as draft",
-                                                                                "type": "boolean",
-                                                                                "default": true
+                                                                                "type": "boolean"
                                                                             }
                                                                         },
                                                                         "required": [
@@ -185,8 +184,7 @@
                                                                     },
                                                                     "overwrite": {
                                                                         "description": "if a file with the same filename already exists, whether to overwrite the old file",
-                                                                        "type": "boolean",
-                                                                        "default": false
+                                                                        "type": "boolean"
                                                                     },
                                                                     "pathname": {
                                                                         "description": "Relative path to the directory that contains the file.",
@@ -2466,200 +2464,185 @@
                                 "type": "array",
                                 "items": {
                                     "description": "property names, eg. `band_gaps`, `band_structure`",
-                                    "oneOf": [
-                                        {
-                                            "type": "string"
-                                        },
-                                        {
-                                            "type": "object"
-                                        }
-                                    ]
+                                    "type": "string"
                                 }
                             },
                             "compute": {
-                                "description": "compute parameters",
-                                "oneOf": [
-                                    {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "compute arguments schema",
+                                "description": "Custom keywords prefixed with validate correspond to custom validation methods implemented downstream",
+                                "type": "object",
+                                "required": [
+                                    "queue",
+                                    "nodes",
+                                    "ppn",
+                                    "timeLimit"
+                                ],
+                                "properties": {
+                                    "queue": {
+                                        "description": "Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.",
+                                        "type": "string",
+                                        "enum": [
+                                            "D",
+                                            "OR",
+                                            "OF",
+                                            "OFplus",
+                                            "SR",
+                                            "SF",
+                                            "SFplus",
+                                            "GPOF",
+                                            "GP2OF",
+                                            "GP4OF",
+                                            "GPSF",
+                                            "GP2SF",
+                                            "GP4SF",
+                                            "OR4",
+                                            "OR8",
+                                            "OR16",
+                                            "SR4",
+                                            "SR8",
+                                            "SR16",
+                                            "GOF",
+                                            "G4OF",
+                                            "G8OF",
+                                            "GSF",
+                                            "G4SF",
+                                            "G8SF"
+                                        ]
+                                    },
+                                    "nodes": {
+                                        "description": "number of nodes used for the job inside the RMS.",
+                                        "type": "integer"
+                                    },
+                                    "ppn": {
+                                        "description": "number of CPUs used for the job inside the RMS.",
+                                        "type": "integer"
+                                    },
+                                    "timeLimit": {
+                                        "description": "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'",
+                                        "type": "string"
+                                    },
+                                    "timeLimitType": {
+                                        "description": "Convention to use when reasoning about time limits",
+                                        "type": "string",
+                                        "default": "per single attempt",
+                                        "enum": [
+                                            "per single attempt",
+                                            "compound"
+                                        ]
+                                    },
+                                    "isRestartable": {
+                                        "description": "Job is allowed to restart on termination.",
+                                        "type": "boolean",
+                                        "default": true
+                                    },
+                                    "notify": {
+                                        "description": "Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.",
+                                        "type": "string"
+                                    },
+                                    "email": {
+                                        "description": "Email address to notify about job execution.",
+                                        "type": "string"
+                                    },
+                                    "maxCPU": {
+                                        "description": "Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.",
+                                        "type": "integer"
+                                    },
+                                    "arguments": {
+                                        "description": "Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere",
+                                        "default": {},
                                         "$schema": "http://json-schema.org/draft-07/schema#",
-                                        "title": "compute arguments schema",
-                                        "description": "Custom keywords prefixed with validate correspond to custom validation methods implemented downstream",
+                                        "title": "quantum espresso arguments schema",
                                         "type": "object",
+                                        "additionalProperties": false,
                                         "properties": {
-                                            "queue": {
-                                                "description": "Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.",
-                                                "type": "string",
-                                                "enum": [
-                                                    "D",
-                                                    "OR",
-                                                    "OF",
-                                                    "OFplus",
-                                                    "SR",
-                                                    "SF",
-                                                    "SFplus",
-                                                    "GPOF",
-                                                    "GP2OF",
-                                                    "GP4OF",
-                                                    "GPSF",
-                                                    "GP2SF",
-                                                    "GP4SF",
-                                                    "OR4",
-                                                    "OR8",
-                                                    "OR16",
-                                                    "SR4",
-                                                    "SR8",
-                                                    "SR16",
-                                                    "GOF",
-                                                    "G4OF",
-                                                    "G8OF",
-                                                    "GSF",
-                                                    "G4SF",
-                                                    "G8SF"
-                                                ]
+                                            "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
                                             },
-                                            "nodes": {
-                                                "description": "number of nodes used for the job inside the RMS.",
-                                                "type": "integer"
-                                            },
-                                            "ppn": {
-                                                "description": "number of CPUs used for the job inside the RMS.",
-                                                "type": "integer"
-                                            },
-                                            "timeLimit": {
-                                                "description": "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'",
-                                                "type": "string"
+                                            "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
                                             },
-                                            "timeLimitType": {
-                                                "description": "Convention to use when reasoning about time limits",
-                                                "type": "string",
-                                                "default": "per single attempt",
-                                                "enum": [
-                                                    "per single attempt",
-                                                    "compound"
-                                                ]
+                                            "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
                                             },
-                                            "isRestartable": {
-                                                "description": "Job is allowed to restart on termination.",
-                                                "type": "boolean",
-                                                "default": true
+                                            "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
                                             },
-                                            "notify": {
-                                                "description": "Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.",
+                                            "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
+                                            }
+                                        }
+                                    },
+                                    "cluster": {
+                                        "description": "Cluster where the job is executed. Optional on create. Required on job submission.",
+                                        "type": "object",
+                                        "properties": {
+                                            "fqdn": {
+                                                "description": "FQDN of the cluster. e.g. master-1-staging.exabyte.io",
                                                 "type": "string"
                                             },
-                                            "email": {
-                                                "description": "Email address to notify about job execution.",
+                                            "jid": {
+                                                "description": "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io",
                                                 "type": "string"
-                                            },
-                                            "maxCPU": {
-                                                "description": "Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.",
-                                                "type": "integer"
-                                            },
-                                            "arguments": {
-                                                "description": "Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere",
-                                                "default": {},
-                                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                                "title": "quantum espresso arguments schema",
-                                                "type": "object",
-                                                "additionalProperties": false,
-                                                "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
-                                                    }
-                                                }
-                                            },
-                                            "cluster": {
-                                                "description": "Cluster where the job is executed. Optional on create. Required on job submission.",
-                                                "type": "object",
-                                                "properties": {
-                                                    "fqdn": {
-                                                        "description": "FQDN of the cluster. e.g. master-1-staging.exabyte.io",
-                                                        "type": "string"
-                                                    },
-                                                    "jid": {
-                                                        "description": "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io",
-                                                        "type": "string"
-                                                    }
-                                                }
-                                            },
-                                            "errors": {
-                                                "description": "Computation error. Optional. Appears only if something happens on jobs execution.",
-                                                "type": "array",
-                                                "items": {
-                                                    "type": "object",
-                                                    "properties": {
-                                                        "domain": {
-                                                            "description": "Domain of the error appearance (internal).",
-                                                            "type": "string",
-                                                            "enum": [
-                                                                "rupy",
-                                                                "alfred",
-                                                                "celim",
-                                                                "webapp"
-                                                            ]
-                                                        },
-                                                        "reason": {
-                                                            "description": "Should be a short, unique, machine-readable error code string. e.g. FileNotFound",
-                                                            "type": "string"
-                                                        },
-                                                        "message": {
-                                                            "description": "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'",
-                                                            "type": "string"
-                                                        },
-                                                        "traceback": {
-                                                            "description": "Full machine-readable error traceback. e.g. FileNotFound",
-                                                            "type": "string"
-                                                        }
-                                                    }
+                                            }
+                                        }
+                                    },
+                                    "errors": {
+                                        "description": "Computation error. Optional. Appears only if something happens on jobs execution.",
+                                        "type": "array",
+                                        "items": {
+                                            "type": "object",
+                                            "properties": {
+                                                "domain": {
+                                                    "description": "Domain of the error appearance (internal).",
+                                                    "type": "string",
+                                                    "enum": [
+                                                        "rupy",
+                                                        "alfred",
+                                                        "celim",
+                                                        "webapp"
+                                                    ]
+                                                },
+                                                "reason": {
+                                                    "description": "Should be a short, unique, machine-readable error code string. e.g. FileNotFound",
+                                                    "type": "string"
+                                                },
+                                                "message": {
+                                                    "description": "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'",
+                                                    "type": "string"
+                                                },
+                                                "traceback": {
+                                                    "description": "Full machine-readable error traceback. e.g. FileNotFound",
+                                                    "type": "string"
                                                 }
-                                            },
-                                            "excludeFilesPattern": {
-                                                "description": "A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix",
-                                                "type": "string"
                                             }
-                                        },
-                                        "required": [
-                                            "queue",
-                                            "nodes",
-                                            "ppn",
-                                            "timeLimit"
-                                        ]
+                                        }
                                     },
-                                    {
-                                        "type": "null"
+                                    "excludeFilesPattern": {
+                                        "description": "A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix",
+                                        "type": "string"
                                     }
-                                ]
+                                }
                             }
                         }
                     }
@@ -2709,7 +2692,7 @@
                                     "input": {
                                         "type": "array",
                                         "items": {
-                                            "anyOf": [
+                                            "oneOf": [
                                                 {
                                                     "$schema": "http://json-schema.org/draft-07/schema#",
                                                     "title": "data IO rest API input schema",
@@ -2762,8 +2745,7 @@
                                                                 },
                                                                 "draft": {
                                                                     "description": "whether the result should be saved as draft",
-                                                                    "type": "boolean",
-                                                                    "default": true
+                                                                    "type": "boolean"
                                                                 }
                                                             },
                                                             "required": [
@@ -2816,8 +2798,7 @@
                                                         },
                                                         "overwrite": {
                                                             "description": "if a file with the same filename already exists, whether to overwrite the old file",
-                                                            "type": "boolean",
-                                                            "default": false
+                                                            "type": "boolean"
                                                         },
                                                         "pathname": {
                                                             "description": "Relative path to the directory that contains the file.",

package/dist/js/schema/methods_directory/physical/psp/file.json

@@ -19,7 +19,9 @@
                 "exchangeCorrelation",
                 "source",
                 "path",
-                "apps"
+                "apps",
+                "name",
+                "hash"
             ],
             "properties": {
                 "element": {

package/dist/js/schema/methods_directory/physical/psp/file_data_item.json

@@ -9,7 +9,9 @@
         "exchangeCorrelation",
         "source",
         "path",
-        "apps"
+        "apps",
+        "name",
+        "hash"
     ],
     "properties": {
         "element": {

package/dist/js/schema/methods_directory/physical/psp.json

@@ -204,7 +204,9 @@
                             "exchangeCorrelation",
                             "source",
                             "path",
-                            "apps"
+                            "apps",
+                            "name",
+                            "hash"
                         ],
                         "properties": {
                             "element": {

package/dist/js/schema/properties_directory/elemental/atomic_radius.json

@@ -5,6 +5,7 @@
     "description": "atomic radius",
     "type": "object",
     "required": [
+        "name",
         "value"
     ],
     "properties": {

package/dist/js/schema/properties_directory/elemental/electronegativity.json

@@ -5,6 +5,7 @@
     "description": "electronegativity for the element (Pauling scale)",
     "type": "object",
     "required": [
+        "name",
         "value"
     ],
     "properties": {

package/dist/js/schema/properties_directory/elemental/ionization_potential.json

@@ -1,10 +1,11 @@
 {
     "$id": "properties-directory/elemental/ionization-potential",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ionization potential",
-    "description": "ionization potential for the element",
+    "title": "Ionization potential elemental property schema",
     "type": "object",
     "required": [
+        "name",
+        "units",
         "value"
     ],
     "properties": {

package/dist/js/schema/properties_directory/jupyter_notebook_endpoint.json

@@ -0,0 +1,28 @@
+{
+    "$id": "properties-directory/jupyter-notebook-endpoint",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Jupyter notebook endpoint property schema",
+    "type": "object",
+    "required": [
+        "name",
+        "host",
+        "port",
+        "token"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "jupyter_notebook_endpoint"
+            ]
+        },
+        "host": {
+            "type": "string"
+        },
+        "port": {
+            "type": "number"
+        },
+        "token": {
+            "type": "string"
+        }
+    }
+}

package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/average-potential-profile",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "average potential profile schema",
+    "title": "Average potential profile property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -78,14 +79,22 @@
                 "average_potential_profile"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "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#",
@@ -95,10 +104,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/band_gaps.json

@@ -1,11 +1,12 @@
 {
     "$id": "properties-directory/non-scalar/band-gaps",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "band gaps schema",
+    "title": "Band gaps property schema",
     "description": "contains band gap values",
     "type": "object",
     "required": [
-        "name"
+        "name",
+        "values"
     ],
     "properties": {
         "name": {