SOF-7915: remove & prefix from espresso namelist keys

.github/workflows/cicd.yml

@@ -16,12 +16,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -45,12 +45,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -72,12 +72,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -100,12 +100,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -125,12 +125,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -152,7 +152,7 @@ jobs:
         node-version:
           - 20.x
     steps:
-      - uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2
+      - uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
@@ -209,7 +209,7 @@ jobs:
           "
 
       - name: Deploy
-        uses: peaceiris/actions-gh-pages@4f9cc6602d3f66b9c108549d475ec49e8ef4d45e # v4.0.0
+        uses: peaceiris/actions-gh-pages@84c30a85c19949d7eee79c4ff27748b70285e453 # v4.1.0
         # If you're changing the branch from main,
         # also change the `main` in `refs/heads/main`
         # below accordingly.

dist/js/esse/JSONSchemasInterface.js

@@ -66,5 +66,5 @@ class JSONSchemasInterface {
         return patchedSchema;
     }
 }
-exports.default = JSONSchemasInterface;
 JSONSchemasInterface.schemasCache = new Map();
+exports.default = JSONSchemasInterface;

dist/js/esse/JSONSchemasInterfaceServer.js

@@ -3,7 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.readSchemaFolderSync = void 0;
+exports.readSchemaFolderSync = readSchemaFolderSync;
 const fs_1 = __importDefault(require("fs"));
 const path_1 = __importDefault(require("path"));
 const filesystem_1 = require("../utils/filesystem");
@@ -19,7 +19,6 @@ function readSchemaFolderSync(folderPath) {
     });
     return schemas;
 }
-exports.readSchemaFolderSync = readSchemaFolderSync;
 class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
     static setSchemaFolder(schemaFolder) {
         if (this.schemaFolder !== schemaFolder) {
@@ -42,5 +41,5 @@ class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
         return super.getSchemaById(schemaId);
     }
 }
-exports.default = JSONSchemasInterfaceServer;
 JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");
+exports.default = JSONSchemasInterfaceServer;

dist/js/esse/schemaUtils.js

@@ -1,6 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.mapObjectDeep = void 0;
+exports.mapObjectDeep = mapObjectDeep;
 function mapObjectDeep(object, mapValue) {
     if (typeof object !== "object" || object === null) {
         return object;
@@ -14,4 +14,3 @@ function mapObjectDeep(object, mapValue) {
     });
     return Object.fromEntries(entries);
 }
-exports.mapObjectDeep = mapObjectDeep;

dist/js/esse/server/utils.js

@@ -3,7 +3,8 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.parseIncludeReferenceStatementsByDir = exports.parseIncludeReferenceStatements = void 0;
+exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
+exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
 /**
  * Server-side schema parsing utilities.
  *
@@ -37,7 +38,6 @@ function parseIncludeReferenceStatements(filePath) {
     }
     return dereferenced;
 }
-exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
 /**
  * Resolves `include` and `$ref` statements for all the JSON files inside a given directory.
  * @param dirPath directory to parse.
@@ -65,4 +65,3 @@ function parseIncludeReferenceStatementsByDir(dirPath, wrapInDataAndPath = false
     });
     return wrapInDataAndPath ? schemasWithPath : schemas;
 }
-exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;

dist/js/esse/utils.js

@@ -1,6 +1,7 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.applyPatchTree = exports.applyPatchWithDotNotation = void 0;
+exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
+exports.applyPatchTree = applyPatchTree;
 function isPlainObject(value) {
     return value !== null && typeof value === "object" && !Array.isArray(value);
 }
@@ -28,7 +29,6 @@ function applyPatchWithDotNotation(target, path, patchValue) {
     }
     // If existingValue is undefined, we skip;
 }
-exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
 function applyPatchTree(schema, patchNode, pathPrefix) {
     Object.entries(patchNode).forEach(([key, value]) => {
         if (key.includes(".")) {
@@ -49,4 +49,3 @@ function applyPatchTree(schema, patchNode, pathPrefix) {
         }
     });
 }
-exports.applyPatchTree = applyPatchTree;

dist/js/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": [
             {

dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json

@@ -5,7 +5,7 @@
     "type": "object",
     "additionalProperties": false,
     "properties": {
-        "&CONTROL": {
+        "CONTROL": {
             "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "control schema",
             "type": "object",
@@ -185,7 +185,7 @@
                 }
             }
         },
-        "&SYSTEM": {
+        "SYSTEM": {
             "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "system schema",
             "type": "object",
@@ -836,7 +836,7 @@
                 }
             }
         },
-        "&ELECTRONS": {
+        "ELECTRONS": {
             "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "electrons schema",
             "type": "object",
@@ -998,7 +998,7 @@
                 }
             }
         },
-        "&IONS": {
+        "IONS": {
             "oneOf": [
                 {
                     "$schema": "http://json-schema.org/draft-07/schema#",
@@ -1220,7 +1220,7 @@
                 }
             ]
         },
-        "&CELL": {
+        "CELL": {
             "oneOf": [
                 {
                     "$schema": "http://json-schema.org/draft-07/schema#",

dist/js/scripts/compileTs.js

@@ -3,6 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
+exports.default = compileTS;
 const fs_1 = __importDefault(require("fs"));
 const json_schema_to_typescript_1 = require("json-schema-to-typescript");
 const schemaUtils_1 = require("../esse/schemaUtils");
@@ -77,4 +78,3 @@ async function compileTS(schemaPath, savePath) {
         await fs_1.default.promises.appendFile(savePath, `${compiledSchema} \n`, { flag: "a+" });
     });
 }
-exports.default = compileTS;

dist/js/scripts/setSchemaIds.js

@@ -3,6 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
+exports.default = setSchemaIds;
 const fs_1 = __importDefault(require("fs"));
 const path_1 = __importDefault(require("path"));
 const filesystem_1 = require("../utils/filesystem");
@@ -27,4 +28,3 @@ function setSchemaIds(schemaDir) {
         }
     });
 }
-exports.default = setSchemaIds;

dist/js/types.d.ts

@@ -2326,7 +2326,7 @@ export type SystemSchema = ({
 };
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json */
 export interface PwxMainSchema {
-    "&CONTROL"?: {
+    CONTROL?: {
         /**
          * A string describing the task to be performed
          */
@@ -2445,7 +2445,7 @@ export interface PwxMainSchema {
          */
         trism?: boolean;
     };
-    "&SYSTEM"?: {
+    SYSTEM?: {
         /**
          * @minItems 6
          * @maxItems 6
@@ -2459,7 +2459,7 @@ export interface PwxMainSchema {
         cosAC?: number;
         cosBC?: number;
     };
-    "&ELECTRONS"?: {
+    ELECTRONS?: {
         /**
          * maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops.
          */
@@ -2552,7 +2552,7 @@ export interface PwxMainSchema {
          */
         real_space?: boolean;
     };
-    "&IONS"?: ({
+    IONS?: ({
         /**
          * CASE: calculation == 'relax'
          */
@@ -2573,7 +2573,7 @@ export interface PwxMainSchema {
          */
         ion_dynamics?: "beeman";
     }) | null;
-    "&CELL"?: ({
+    CELL?: ({
         /**
          * CASE ( calculation == 'vc-relax' )
          */

dist/js/types.js

@@ -29,7 +29,7 @@ var Name;
     Name["VASPInputDataManager"] = "VASPInputDataManager";
     Name["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
     Name["NWChemInputDataManager"] = "NWChemInputDataManager";
-})(Name = exports.Name || (exports.Name = {}));
+})(Name || (exports.Name = Name = {}));
 /**
  * This interface was referenced by `ContextProvidersDirectoryEnum`'s JSON-Schema
  * via the `definition` "ContextProviderNameEnum".
@@ -61,15 +61,15 @@ var ContextProviderNameEnum;
     ContextProviderNameEnum["VASPInputDataManager"] = "VASPInputDataManager";
     ContextProviderNameEnum["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
     ContextProviderNameEnum["NWChemInputDataManager"] = "NWChemInputDataManager";
-})(ContextProviderNameEnum = exports.ContextProviderNameEnum || (exports.ContextProviderNameEnum = {}));
+})(ContextProviderNameEnum || (exports.ContextProviderNameEnum = ContextProviderNameEnum = {}));
 /**
  * The type of the message to distinguish the direction of the message.
  */
 var Type;
 (function (Type) {
     Type["fromIframeToHost"] = "from-iframe-to-host";
     Type["fromHostToIframe"] = "from-host-to-iframe";
-})(Type = exports.Type || (exports.Type = {}));
+})(Type || (exports.Type = Type = {}));
 /**
  * The action to be performed upon receiving the message.
  */
@@ -78,7 +78,7 @@ var Action;
     Action["setData"] = "set-data";
     Action["getData"] = "get-data";
     Action["info"] = "info";
-})(Action = exports.Action || (exports.Action = {}));
+})(Action || (exports.Action = Action = {}));
 /**
  * This interface was referenced by `WorkflowSubworkflowConvergenceEnumOptions`'s JSON-Schema
  * via the `definition` "ConvergenceParameterNameEnum".
@@ -88,4 +88,4 @@ var ConvergenceParameterNameEnum;
     ConvergenceParameterNameEnum["N_k"] = "N_k";
     ConvergenceParameterNameEnum["N_k_nonuniform"] = "N_k_nonuniform";
     ConvergenceParameterNameEnum["N_k_nonuniform_2D"] = "N_k_nonuniform_2D";
-})(ConvergenceParameterNameEnum = exports.ConvergenceParameterNameEnum || (exports.ConvergenceParameterNameEnum = {}));
+})(ConvergenceParameterNameEnum || (exports.ConvergenceParameterNameEnum = ConvergenceParameterNameEnum = {}));