@mat3ra/esse 2026.6.12-0 → 2026.6.30-0

package/example/apse/file/applications/espresso/7.2/pw.x.json

@@ -1,5 +1,5 @@
 {
-    "&CONTROL": {
+    "CONTROL": {
         "calculation": "scf",
         "title": "",
         "verbosity": "low",
@@ -12,7 +12,7 @@
         "prefix": "__prefix__",
         "pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo"
     },
-    "&SYSTEM": {
+    "SYSTEM": {
         "ibrav": 0,
         "nat": 2,
         "ntyp": 2,
@@ -37,15 +37,15 @@
             ]
         ]
     },
-    "&ELECTRONS": {
+    "ELECTRONS": {
         "diagonalization": "david",
         "diago_david_ndim": 4,
         "diago_full_acc": true,
         "mixing_beta": 0.3,
         "startingwfc": "atomic+random"
     },
-    "&IONS": null,
-    "&CELL": null,
+    "IONS": null,
+    "CELL": null,
     "ATOMIC_SPECIES": {
         "values": [
             {

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.6.12-0",
+    "version": "2026.6.30-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -17,15 +17,15 @@
     },
     "repository": {
         "type": "git",
-        "url": "https://github.com/Exabyte-io/esse.git"
+        "url": "https://github.com/mat3ra/esse.git"
     },
     "main": "dist/js/esse/index.js",
     "author": "Mat3ra.com",
     "email": "info@mat3ra.com",
     "bugs": {
-        "url": "https://github.com/Exabyte-io/exabyte-esse/issues"
+        "url": "https://github.com/mat3ra/esse/issues"
     },
-    "homepage": "https://github.com/Exabyte-io/esse",
+    "homepage": "https://github.com/mat3ra/esse",
     "devDependencies": {
         "@exabyte-io/eslint-config": "^2025.5.13-0",
         "@mat3ra/tsconfig": "^2024.6.3-0",
@@ -58,23 +58,23 @@
     },
     "license": "Apache-2.0",
     "dependencies": {
-        "@babel/cli": "^7.28.6",
-        "@babel/core": "^7.29.0",
-        "@babel/eslint-parser": "^7.28.6",
+        "@babel/cli": "^7.29.7",
+        "@babel/core": "^7.29.7",
+        "@babel/eslint-parser": "^7.29.7",
         "@babel/plugin-proposal-class-properties": "^7.18.6",
-        "@babel/preset-env": "^7.29.2",
-        "@babel/preset-react": "^7.28.5",
-        "@babel/preset-typescript": "^7.28.5",
-        "@babel/register": "^7.28.6",
-        "@babel/runtime-corejs3": "^7.29.2",
-        "@mat3ra/utils": "^2026.4.15-1",
+        "@babel/preset-env": "^7.29.7",
+        "@babel/preset-react": "^7.29.7",
+        "@babel/preset-typescript": "^7.29.7",
+        "@babel/register": "^7.29.7",
+        "@babel/runtime-corejs3": "^7.29.7",
+        "@mat3ra/utils": "^2026.6.11-0",
         "@types/chai": "^4.3.20",
         "@types/js-yaml": "^4.0.9",
         "@types/json-schema-merge-allof": "^0.6.5",
         "@types/mocha": "^10.0.10",
         "ajv": "^8.20.0",
         "ajv-formats": "^2.1.1",
-        "js-yaml": "^4.1.1",
+        "js-yaml": "^4.3.0",
         "json-schema": "^0.4.0",
         "json-schema-deref-sync": "^0.14.0",
         "json-schema-merge-allof": "^0.8.1",

package/schema/apse/file/applications/espresso/7.2/pw.x.json

@@ -5,16 +5,16 @@
     "additionalProperties": false,
     "type": "object",
     "properties": {
-        "&CONTROL": {
+        "CONTROL": {
             "$ref": "./pw.x/control.json"
         },
-        "&SYSTEM": {
+        "SYSTEM": {
             "$ref": "./pw.x/system.json"
         },
-        "&ELECTRONS": {
+        "ELECTRONS": {
             "$ref": "./pw.x/electrons.json"
         },
-        "&IONS": {
+        "IONS": {
             "oneOf": [
                 {
                     "$ref": "./pw.x/ions.json"
@@ -24,7 +24,7 @@
                 }
             ]
         },
-        "&CELL": {
+        "CELL": {
             "oneOf": [
                 {
                     "$ref": "./pw.x/cell.json"

package/schema/workflow/subworkflow/unit.json

@@ -18,6 +18,9 @@
         },
         {
             "$ref": "./../unit/assignment.json"
+        },
+        {
+            "$ref": "./../unit/error.json"
         }
     ],
     "discriminator": {

package/schema/workflow/unit/error.json

@@ -0,0 +1,14 @@
+{
+    "$id": "workflow/unit/error",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "error unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "./base.json"
+        },
+        {
+            "$ref": "./mixins/error.json"
+        }
+    ]
+}

package/schema/workflow/unit/mixins/error.json

@@ -0,0 +1,18 @@
+{
+    "$id": "workflow/unit/mixins/error",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "error unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "error"
+        },
+        "reason": {
+            "type": "string",
+            "description": "JSON string with validation/hydration details: { error, json, schema }"
+        }
+    },
+    "required": [
+        "reason"
+    ]
+}

package/schema/workflow/unit.json

@@ -12,6 +12,9 @@
         },
         {
             "$ref": "./unit/subworkflow.json"
+        },
+        {
+            "$ref": "./unit/error.json"
         }
     ],
     "discriminator": {