@mat3ra/esse 2025.8.9-0 → 2025.8.14-0

package/dist/js/types.d.ts

@@ -140,19 +140,7 @@ export interface AtomicSpeciesSchema {
     }[];
 }
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x/cell.json */
-export type CellSchema = CellSchema1 & CellSchema2;
-export type CellSchema2 = {
-    /**
-     * CASE ( calculation == 'vc-relax' )
-     */
-    cell_dynamics?: "none" | "sd" | "damp-pr" | "damp-w" | "bfgs";
-} | {
-    /**
-     * CASE ( calculation == 'vc-md' )
-     */
-    cell_dynamics?: "none" | "pr" | "w";
-};
-export interface CellSchema1 {
+export type CellSchema = {
     /**
      * Target pressure [KBar] in a variable-cell md or relaxation run.
      */
@@ -173,7 +161,17 @@ export interface CellSchema1 {
      * Select which of the cell parameters should be moved
      */
     cell_dofree?: "all" | "ibrav" | "a" | "b" | "c" | "fixa" | "fixb" | "fixc" | "x" | "y" | "xy" | "xz" | "xyz" | "shape" | "volume" | "2Dxy" | "2Dshape" | "epitaxial_ab" | "epitaxial_ac" | "epitaxial_bc";
-}
+} & ({
+    /**
+     * CASE ( calculation == 'vc-relax' )
+     */
+    cell_dynamics?: "none" | "sd" | "damp-pr" | "damp-w" | "bfgs";
+} | {
+    /**
+     * CASE ( calculation == 'vc-md' )
+     */
+    cell_dynamics?: "none" | "pr" | "w";
+});
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x/cell_parameters.json */
 export interface CellParametersSchema {
     /**
@@ -536,29 +534,7 @@ export interface HubbardSchema {
     })[];
 }
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x/ions.json */
-export type IonsSchema = IonsSchema1 & IonsSchema2;
-export type IonsSchema2 = {
-    /**
-     * CASE: calculation == 'relax'
-     */
-    ion_dynamics?: "bfgs" | "damp" | "fire";
-} | {
-    /**
-     * CASE: calculation == 'md'
-     */
-    ion_dynamics?: "verlet" | "langevin" | "langevin-smc";
-} | {
-    /**
-     * CASE: calculation == 'vc-relax'
-     */
-    ion_dynamics?: "bfgs" | "damp";
-} | {
-    /**
-     * CASE: calculation == 'vc-md'
-     */
-    ion_dynamics?: "beeman";
-};
-export interface IonsSchema1 {
+export type IonsSchema = {
     ion_positions?: "default" | "from_input";
     ion_velocities?: "default" | "from_input";
     /**
@@ -637,7 +613,27 @@ export interface IonsSchema1 {
      * Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt
      */
     fire_dtmax?: number;
-}
+} & ({
+    /**
+     * CASE: calculation == 'relax'
+     */
+    ion_dynamics?: "bfgs" | "damp" | "fire";
+} | {
+    /**
+     * CASE: calculation == 'md'
+     */
+    ion_dynamics?: "verlet" | "langevin" | "langevin-smc";
+} | {
+    /**
+     * CASE: calculation == 'vc-relax'
+     */
+    ion_dynamics?: "bfgs" | "damp";
+} | {
+    /**
+     * CASE: calculation == 'vc-md'
+     */
+    ion_dynamics?: "beeman";
+});
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x/k_points.json */
 export interface KPointsSchema {
     card_option?: "tpiba" | "automatic" | "crystal" | "gamma" | "tpiba_b" | "crystal_b" | "tpiba_c" | "crystal_c";
@@ -678,8 +674,7 @@ export interface KPointsSchema {
     } | null;
 }
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x/system.json */
-export type SystemSchema = SystemSchema1 & SystemSchema2;
-export type SystemSchema1 = {
+export type SystemSchema = ({
     /**
      * @minItems 6
      * @maxItems 6
@@ -692,8 +687,7 @@ export type SystemSchema1 = {
     cosAB?: number;
     cosAC?: number;
     cosBC?: number;
-};
-export interface SystemSchema2 {
+}) & {
     ibrav: number;
     /**
      * number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)
@@ -1057,7 +1051,7 @@ export interface SystemSchema2 {
      * Number of activated external ionic force fields.
      */
     nextffield?: number;
-}
+};
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json */
 export interface PwxMainSchema {
     "&CONTROL"?: {
@@ -6404,7 +6398,7 @@ export interface MaterialSchema {
             /**
              * value of this entry
              */
-            value: (number | string | number) | number;
+            value: (number | string) | number;
             /**
              * integer id of this entry
              */
@@ -25481,7 +25475,7 @@ export interface IdealCrystalSchema {
             /**
              * value of this entry
              */
-            value: (number | string | number) | number;
+            value: (number | string) | number;
             /**
              * integer id of this entry
              */
@@ -30091,7 +30085,7 @@ export interface CrystalSiteSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -30361,7 +30355,7 @@ export interface PointDefectSiteSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -30639,7 +30633,7 @@ export interface VoidRegionSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -30955,7 +30949,7 @@ export interface CrystalSchema {
             /**
              * value of this entry
              */
-            value: (number | string | number) | number;
+            value: (number | string) | number;
             /**
              * integer id of this entry
              */
@@ -31293,7 +31287,7 @@ export interface VacuumConfigurationSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -31582,7 +31576,7 @@ export interface CrystalLatticeLinesSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -31892,7 +31886,7 @@ export interface CrystalLatticeLinesUniqueRepeatedSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -32161,7 +32155,7 @@ export interface CrystalLatticeBaseSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -32438,7 +32432,7 @@ export interface NonUniformlyStrainedCrystalConfigurationSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -32708,7 +32702,7 @@ export interface UniformlyStrainedCrystalConfigurationSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -32977,7 +32971,7 @@ export interface SupercellConfigurationSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -33281,7 +33275,7 @@ export interface AtomicLayersSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -33584,7 +33578,7 @@ export interface AtomicLayersUniqueSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -33877,7 +33871,7 @@ export interface AtomicLayersUniqueRepeatedSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -34153,7 +34147,7 @@ export interface CrystalLatticePlanesSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -35341,7 +35335,7 @@ export interface PerturbationSchema {
                 /**
                  * value of this entry
                  */
-                value: (number | string | number) | number;
+                value: (number | string) | number;
                 /**
                  * integer id of this entry
                  */
@@ -41959,8 +41953,13 @@ export interface SpinPolarizationMixin {
     [k: string]: unknown;
 }
 /** Schema dist/js/schema/model/model_parameters.json */
-export type ModelParameters = ModelParameters1 & ModelParameters2;
-export type ModelParameters2 = {
+export type ModelParameters = {
+    hubbardType?: "u";
+    spinPolarization?: "collinear" | "non-collinear";
+    spinOrbitCoupling?: boolean;
+    dispersionCorrection?: "dft-d2" | "dft-d3" | "xdm" | "ts";
+    [k: string]: unknown;
+} & ({
     functional?: "pz";
     [k: string]: unknown;
 } | {
@@ -41973,14 +41972,7 @@ export type ModelParameters2 = {
     functional?: "hse06" | "b3lyp";
 } | {
     functional?: "b2plyp";
-};
-export interface ModelParameters1 {
-    hubbardType?: "u";
-    spinPolarization?: "collinear" | "non-collinear";
-    spinOrbitCoupling?: boolean;
-    dispersionCorrection?: "dft-d2" | "dft-d3" | "xdm" | "ts";
-    [k: string]: unknown;
-}
+});
 /** Schema dist/js/schema/model/model_without_method.json */
 export interface ModelWithoutMethodSchemaBase {
     /**
@@ -44179,18 +44171,7 @@ export interface ModelLocalDensityApproximation {
     tags?: string[];
 }
 /** Schema dist/js/schema/models_directory/legacy/dft.json */
-export type LegacyModelDensityFunctionalTheory = LegacyModelDensityFunctionalTheory1 & LegacyModelDensityFunctionalTheory2;
-export type LegacyModelDensityFunctionalTheory2 = {
-    subtype?: "lda";
-    functional?: "pz" | "pw" | "vwn" | "other";
-} | {
-    subtype?: "gga";
-    functional?: "pbe" | "pbesol" | "pw91" | "other";
-} | {
-    subtype?: "hybrid";
-    functional?: "b3lyp" | "hse06";
-};
-export interface LegacyModelDensityFunctionalTheory1 {
+export type LegacyModelDensityFunctionalTheory = {
     /**
      * general type of the model, eg. `dft`
      */
@@ -44218,9 +44199,18 @@ export interface LegacyModelDensityFunctionalTheory1 {
         data?: {};
     };
     [k: string]: unknown;
-}
+} & ({
+    subtype?: "lda";
+    functional?: "pz" | "pw" | "vwn" | "other";
+} | {
+    subtype?: "gga";
+    functional?: "pbe" | "pbesol" | "pw91" | "other";
+} | {
+    subtype?: "hybrid";
+    functional?: "b3lyp" | "hse06";
+});
 /**
- * This interface was referenced by `LegacyModelDensityFunctionalTheory1`'s JSON-Schema
+ * This interface was referenced by `undefined`'s JSON-Schema
  * via the `definition` "lda".
  */
 export interface Lda {
@@ -44228,7 +44218,7 @@ export interface Lda {
     functional?: "pz" | "pw" | "vwn" | "other";
 }
 /**
- * This interface was referenced by `LegacyModelDensityFunctionalTheory1`'s JSON-Schema
+ * This interface was referenced by `undefined`'s JSON-Schema
  * via the `definition` "gga".
  */
 export interface Gga {
@@ -44236,7 +44226,7 @@ export interface Gga {
     functional?: "pbe" | "pbesol" | "pw91" | "other";
 }
 /**
- * This interface was referenced by `LegacyModelDensityFunctionalTheory1`'s JSON-Schema
+ * This interface was referenced by `undefined`'s JSON-Schema
  * via the `definition` "hybrid".
  */
 export interface Hybrid {
@@ -45645,7 +45635,7 @@ export type AtomicLabelsSchema = {
     /**
      * value of this entry
      */
-    value: (number | string | number) | number;
+    value: (number | string) | number;
     /**
      * integer id of this entry
      */
@@ -45716,7 +45706,7 @@ export interface BasisSchema {
         /**
          * value of this entry
          */
-        value: (number | string | number) | number;
+        value: (number | string) | number;
         /**
          * integer id of this entry
          */
@@ -46991,6 +46981,7 @@ export interface TemplateSchema {
          */
         name: string;
     }[];
+    isManuallyChanged?: boolean;
     /**
      * Input file name. e.g. pw_scf.in
      */
@@ -47002,7 +46993,7 @@ export interface TemplateSchema {
     /**
      * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
      */
-    rendered: string;
+    rendered?: string;
     /**
      * entity identity
      */
@@ -50663,7 +50654,7 @@ export interface ExecutionUnitSchemaForPhysicsBasedSimulationEnginesDefinedUsing
         /**
          * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
          */
-        rendered: string;
+        rendered?: string;
     } | {
         templateId?: string;
         templateName?: string;
@@ -51205,7 +51196,7 @@ export interface ExecutionUnitSchemaForScriptingBasedApplications {
         /**
          * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
          */
-        rendered: string;
+        rendered?: string;
     } | {
         templateId?: string;
         templateName?: string;
@@ -54962,7 +54953,7 @@ export interface ExecutionUnitInputSchemaForPhysicsBasedSimulationEngines {
         /**
          * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
          */
-        rendered: string;
+        rendered?: string;
     } | {
         templateId?: string;
         templateName?: string;
@@ -54985,7 +54976,7 @@ export interface ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines {
     /**
      * Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...
      */
-    rendered: string;
+    rendered?: string;
 }
 /** Schema dist/js/schema/workflow/unit/input/_inputItemId.json */
 export interface ExecutionUnitInputIdItemSchemaForPhysicsBasedSimulationEngines {

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.8.9-0",
+    "version": "2025.8.14-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/software/template.json

@@ -27,6 +27,9 @@
                 "description": "render context provider names",
                 "$ref": "../workflow/unit/runtime/_runtime_item_name_object.json"
             }
+        },
+        "isManuallyChanged": {
+            "type": "boolean"
         }
     },
     "required": [

package/schema/workflow/unit/input/_inputItem.json

@@ -19,7 +19,6 @@
     },
     "required": [
         "name",
-        "content",
-        "rendered"
+        "content"
     ]
 }