SOF-7449: chore ==> rename wavefunction and charge density

Exabyte-io · Feb 21, 2025 · d8864fc · d8864fc
1 parent 72ef2c7
commit d8864fc
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Showing 14 changed files with 26 additions and 26 deletions.
diff --git a/dist/js/example/methods_directory/physical/psp.json b/dist/js/example/methods_directory/physical/psp.json
@@ -62,7 +62,7 @@
                 "type": "nc",
                 "version": "0.4",
                 "cutoffs": {
-                    "wfc": {
+                    "wavefunction": {
                         "standard": 42,
                         "high": 50,
                         "low": 38

diff --git a/dist/js/example/methods_directory/physical/psp/file.json b/dist/js/example/methods_directory/physical/psp/file.json
@@ -51,7 +51,7 @@
         "type": "nc",
         "version": "0.4",
         "cutoffs": {
-            "wfc": {
+            "wavefunction": {
                 "standard": 42,
                 "high": 50,
                 "low": 38

diff --git a/dist/js/schema/methods_directory/physical/psp.json b/dist/js/schema/methods_directory/physical/psp.json
@@ -313,7 +313,7 @@
                                 "description": "Suggested cutoff values for wave function and charge density.",
                                 "additionalProperties": false,
                                 "properties": {
-                                    "wfc": {
+                                    "wavefunction": {
                                         "$schema": "http://json-schema.org/draft-07/schema#",
                                         "title": "Reusable accuracy levels schema",
                                         "description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
@@ -334,7 +334,7 @@
                                             }
                                         }
                                     },
-                                    "rho": {
+                                    "density": {
                                         "$schema": "http://json-schema.org/draft-07/schema#",
                                         "title": "Reusable accuracy levels schema",
                                         "description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",

diff --git a/dist/js/schema/methods_directory/physical/psp/file.json b/dist/js/schema/methods_directory/physical/psp/file.json
@@ -128,7 +128,7 @@
                     "description": "Suggested cutoff values for wave function and charge density.",
                     "additionalProperties": false,
                     "properties": {
-                        "wfc": {
+                        "wavefunction": {
                             "$schema": "http://json-schema.org/draft-07/schema#",
                             "title": "Reusable accuracy levels schema",
                             "description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
@@ -149,7 +149,7 @@
                                 }
                             }
                         },
-                        "rho": {
+                        "density": {
                             "$schema": "http://json-schema.org/draft-07/schema#",
                             "title": "Reusable accuracy levels schema",
                             "description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",

diff --git a/dist/js/schema/methods_directory/physical/psp/file_data_item.json b/dist/js/schema/methods_directory/physical/psp/file_data_item.json
@@ -118,7 +118,7 @@
             "description": "Suggested cutoff values for wave function and charge density.",
             "additionalProperties": false,
             "properties": {
-                "wfc": {
+                "wavefunction": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
                     "title": "Reusable accuracy levels schema",
                     "description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
@@ -139,7 +139,7 @@
                         }
                     }
                 },
-                "rho": {
+                "density": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
                     "title": "Reusable accuracy levels schema",
                     "description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",

diff --git a/dist/js/schemas.json b/dist/js/schemas.json
diff --git a/dist/js/types.d.ts b/dist/js/types.d.ts
@@ -11839,7 +11839,7 @@ export interface PseudopotentialFile {
             /**
              * Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
              */
-            wfc?: {
+            wavefunction?: {
                 /**
                  * Parameter value for standard or default accuracy calculation.
                  */
@@ -11856,7 +11856,7 @@ export interface PseudopotentialFile {
             /**
              * Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
              */
-            rho?: {
+            density?: {
                 /**
                  * Parameter value for standard or default accuracy calculation.
                  */
@@ -11949,7 +11949,7 @@ export interface FileDataItem {
         /**
          * Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
          */
-        wfc?: {
+        wavefunction?: {
             /**
              * Parameter value for standard or default accuracy calculation.
              */
@@ -11966,7 +11966,7 @@ export interface FileDataItem {
         /**
          * Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
          */
-        rho?: {
+        density?: {
             /**
              * Parameter value for standard or default accuracy calculation.
              */
@@ -12127,7 +12127,7 @@ export interface UnitMethodPseudopotential {
                 /**
                  * Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
                  */
-                wfc?: {
+                wavefunction?: {
                     /**
                      * Parameter value for standard or default accuracy calculation.
                      */
@@ -12144,7 +12144,7 @@ export interface UnitMethodPseudopotential {
                 /**
                  * Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
                  */
-                rho?: {
+                density?: {
                     /**
                      * Parameter value for standard or default accuracy calculation.
                      */

diff --git a/example/methods_directory/physical/psp/file.json b/example/methods_directory/physical/psp/file.json
@@ -46,7 +46,7 @@
         "type": "nc",
         "version": "0.4",
         "cutoffs": {
-            "wfc": {
+            "wavefunction": {
                 "standard": 42.0,
                 "high": 50.0,
                 "low": 38.0

diff --git a/schema/methods_directory/physical/psp/file_data_item.json b/schema/methods_directory/physical/psp/file_data_item.json
@@ -76,10 +76,10 @@
             "description": "Suggested cutoff values for wave function and charge density.",
             "additionalProperties": false,
             "properties": {
-                "wfc": {
+                "wavefunction": {
                     "$ref": "../../../core/reusable/accuracy_levels.json"
                 },
-                "rho": {
+                "density": {
                     "$ref": "../../../core/reusable/accuracy_levels.json"
                 }
             }

diff --git a/src/py/mat3ra/esse/data/examples.py b/src/py/mat3ra/esse/data/examples.py
diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py
diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py
@@ -128,11 +128,11 @@ class Cutoffs(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
-    wfc: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
+    wavefunction: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
     """
     Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
     """
-    rho: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
+    density: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
     """
     Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
     """

diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py
@@ -74,11 +74,11 @@ class Cutoffs(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
-    wfc: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
+    wavefunction: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
     """
     Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
     """
-    rho: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
+    density: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
     """
     Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
     """

diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py
@@ -70,11 +70,11 @@ class Cutoffs(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
-    wfc: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
+    wavefunction: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
     """
     Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
     """
-    rho: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
+    density: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
     """
     Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
     """