SOF-7323: add norm-conserving full-relativistic pseudo type

Exabyte-io · Apr 7, 2024 · cfe9014 · cfe9014
1 parent 6b057c7
commit cfe9014
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Showing 10 changed files with 15 additions and 7 deletions.
diff --git a/dist/js/schema/methods_category/physical/qm/wf/enum_options.json b/dist/js/schema/methods_category/physical/qm/wf/enum_options.json
@@ -34,6 +34,7 @@
         "enum": [
             "us",
             "nc",
+            "nc-fr",
             "paw",
             "coulomb"
         ]

diff --git a/dist/js/schema/methods_category/physical/qm/wf/psp.json b/dist/js/schema/methods_category/physical/qm/wf/psp.json
@@ -42,6 +42,7 @@
             "enum": [
                 "us",
                 "nc",
+                "nc-fr",
                 "paw",
                 "coulomb"
             ],

diff --git a/dist/js/schema/methods_directory/physical/psp.json b/dist/js/schema/methods_directory/physical/psp.json
@@ -51,6 +51,7 @@
                     "enum": [
                         "us",
                         "nc",
+                        "nc-fr",
                         "paw",
                         "coulomb"
                     ],
@@ -218,6 +219,7 @@
                                 "enum": [
                                     "us",
                                     "nc",
+                                    "nc-fr",
                                     "paw",
                                     "coulomb"
                                 ]

diff --git a/dist/js/schema/methods_directory/physical/psp/file.json b/dist/js/schema/methods_directory/physical/psp/file.json
@@ -34,6 +34,7 @@
                     "enum": [
                         "us",
                         "nc",
+                        "nc-fr",
                         "paw",
                         "coulomb"
                     ]

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
@@ -24,6 +24,7 @@
             "enum": [
                 "us",
                 "nc",
+                "nc-fr",
                 "paw",
                 "coulomb"
             ]

diff --git a/dist/js/schemas.json b/dist/js/schemas.json
diff --git a/dist/js/types.ts b/dist/js/types.ts
@@ -12489,7 +12489,7 @@ export interface PseudopotentialCategorySchema {
       }
     | string
   ) &
-    ("us" | "nc" | "paw" | "coulomb");
+    ("us" | "nc" | "nc-fr" | "paw" | "coulomb");
   /**
    * contains either object with slugified entry or slug only as a string
    */
@@ -14167,7 +14167,7 @@ export interface PseudopotentialFile {
      * MD5 hash of the pseudopotential file
      */
     hash?: string;
-    type: "us" | "nc" | "paw" | "coulomb";
+    type: "us" | "nc" | "nc-fr" | "paw" | "coulomb";
     /**
      * explains where this came from
      */
@@ -14240,7 +14240,7 @@ export interface FileDataItem {
    * MD5 hash of the pseudopotential file
    */
   hash?: string;
-  type: "us" | "nc" | "paw" | "coulomb";
+  type: "us" | "nc" | "nc-fr" | "paw" | "coulomb";
   /**
    * explains where this came from
    */
@@ -14337,7 +14337,7 @@ export interface UnitMethodPseudopotential {
         }
       | string
     ) &
-      ("us" | "nc" | "paw" | "coulomb");
+      ("us" | "nc" | "nc-fr" | "paw" | "coulomb");
     /**
      * contains either object with slugified entry or slug only as a string
      */
@@ -14399,7 +14399,7 @@ export interface UnitMethodPseudopotential {
        * MD5 hash of the pseudopotential file
        */
       hash?: string;
-      type: "us" | "nc" | "paw" | "coulomb";
+      type: "us" | "nc" | "nc-fr" | "paw" | "coulomb";
       /**
        * explains where this came from
        */

diff --git a/schema/methods_category/physical/qm/wf/enum_options.json b/schema/methods_category/physical/qm/wf/enum_options.json
@@ -34,6 +34,7 @@
         "enum": [
             "us",
             "nc",
+            "nc-fr",
             "paw",
             "coulomb"
         ]

diff --git a/schema/methods_category/physical/qm/wf/enum_options.yml b/schema/methods_category/physical/qm/wf/enum_options.yml
@@ -20,6 +20,7 @@ pseudization:
 pseudoSubtypes:
   - us # ultra-soft
   - nc # norm-conserving
+  - nc-fr # norm-conserving full-relativistic
   - paw # projector augmented wave
   - coulomb # Coulomb potential
 #

diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py