@mat3ra/esse 2025.8.6-0 → 2025.8.8-0

package/dist/js/types.d.ts

@@ -7097,10 +7097,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -7688,10 +7691,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -8268,10 +8274,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -8859,10 +8868,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -9440,10 +9452,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -10031,10 +10046,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -10611,10 +10629,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -11202,10 +11223,13 @@ export interface InterfaceConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -11494,10 +11518,13 @@ export interface InterfaceConfigurationSchema {
      */
     xy_shift?: [number, number];
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -12086,10 +12113,13 @@ export interface GrainBoundaryLinearConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -12677,10 +12707,13 @@ export interface GrainBoundaryLinearConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -13257,10 +13290,13 @@ export interface GrainBoundaryLinearConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -13848,10 +13884,13 @@ export interface GrainBoundaryLinearConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -13875,10 +13914,13 @@ export interface GrainBoundaryLinearConfigurationSchema {
      */
     xy_shift?: [number, number];
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -14465,10 +14507,13 @@ export interface AdatomDefectConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -15024,10 +15069,13 @@ export interface AdatomDefectConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -15620,10 +15668,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -16211,10 +16262,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -16791,10 +16845,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -17382,10 +17439,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -17963,10 +18023,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -18554,10 +18617,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -19134,10 +19200,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -19725,10 +19794,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -20013,10 +20085,13 @@ export interface GrainBoundaryPlanarConfigurationSchema {
      */
     xy_shift?: [number, number];
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -20603,10 +20678,13 @@ export interface IslandDefectConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -21189,10 +21267,13 @@ export interface IslandDefectConfigurationSchema {
                      */
                     direction: "x" | "y" | "z";
                     /**
-                     * Gap distances between stack components as an array of objects with id and value
+                     * Gap distances between stack components as array of objects with id and value
                      */
                     gaps?: {
-                        value?: number;
+                        /**
+                         * value of this entry
+                         */
+                        value: number;
                         /**
                          * integer id of this entry
                          */
@@ -21757,10 +21838,13 @@ export interface IslandDefectConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -22347,10 +22431,13 @@ export interface TerraceDefectConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -22933,10 +23020,13 @@ export interface TerraceDefectConfigurationSchema {
                      */
                     direction: "x" | "y" | "z";
                     /**
-                     * Gap distances between stack components as an array of objects with id and value
+                     * Gap distances between stack components as array of objects with id and value
                      */
                     gaps?: {
-                        value?: number;
+                        /**
+                         * value of this entry
+                         */
+                        value: number;
                         /**
                          * integer id of this entry
                          */
@@ -23508,10 +23598,13 @@ export interface TerraceDefectConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -26018,10 +26111,13 @@ export interface NanoribbonConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -26303,10 +26399,13 @@ export interface NanoribbonConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -26904,10 +27003,13 @@ export interface NanoTapeConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -27488,10 +27590,13 @@ export interface SlabConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -28084,10 +28189,13 @@ export interface SlabStrainedSupercellConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -34585,10 +34693,13 @@ export interface SlabStackConfigurationSchema {
              */
             direction: "x" | "y" | "z";
             /**
-             * Gap distances between stack components as an array of objects with id and value
+             * Gap distances between stack components as array of objects with id and value
              */
             gaps?: {
-                value?: number;
+                /**
+                 * value of this entry
+                 */
+                value: number;
                 /**
                  * integer id of this entry
                  */
@@ -34871,10 +34982,13 @@ export interface SlabStackConfigurationSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -34908,10 +35022,13 @@ export interface StackSchema {
      */
     direction: "x" | "y" | "z";
     /**
-     * Gap distances between stack components as an array of objects with id and value
+     * Gap distances between stack components as array of objects with id and value
      */
     gaps?: {
-        value?: number;
+        /**
+         * value of this entry
+         */
+        value: number;
         /**
          * integer id of this entry
          */
@@ -46628,6 +46745,10 @@ export interface TemplateSchema {
      * Content of the input file. e.g. &CONTROL    calculation='scf' ...
      */
     content: string;
+    /**
+     * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
+     */
+    rendered: string;
     /**
      * entity identity
      */
@@ -50285,6 +50406,10 @@ export interface ExecutionUnitSchemaForPhysicsBasedSimulationEnginesDefinedUsing
          * Content of the input file. e.g. &CONTROL    calculation='scf' ...
          */
         content: string;
+        /**
+         * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
+         */
+        rendered: string;
     } | {
         templateId?: string;
         templateName?: string;
@@ -50823,6 +50948,10 @@ export interface ExecutionUnitSchemaForScriptingBasedApplications {
          * Content of the input file. e.g. &CONTROL    calculation='scf' ...
          */
         content: string;
+        /**
+         * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
+         */
+        rendered: string;
     } | {
         templateId?: string;
         templateName?: string;
@@ -54576,6 +54705,10 @@ export interface ExecutionUnitInputSchemaForPhysicsBasedSimulationEngines {
          * Content of the input file. e.g. &CONTROL    calculation='scf' ...
          */
         content: string;
+        /**
+         * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
+         */
+        rendered: string;
     } | {
         templateId?: string;
         templateName?: string;
@@ -54595,6 +54728,10 @@ export interface ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines {
      * Content of the input file. e.g. &CONTROL    calculation='scf' ...
      */
     content: string;
+    /**
+     * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
+     */
+    rendered: string;
 }
 /** Schema dist/js/schema/workflow/unit/input/_inputItemId.json */
 export interface ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines {

package/example/software/template.json

@@ -4,6 +4,7 @@
         "6.0"
     ],
     "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+    "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
     "contextProviders": [
         {
             "name": "KGridManagerMixin"

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

@@ -6,8 +6,7 @@
     "head": true,
     "input": [
         {
-            "content": "K_POINTS automatic\n2 2 2 0 0 0",
-            "name": "pw_scf.in"
+            "...": "include(../../../software/template.json)"
         }
     ],
     "name": "modeling",