SOF-7449: store suggested cutoff values of wfc and rho with pseudo data

.github/workflows/cicd.yml

@@ -38,15 +38,11 @@ jobs:
     strategy:
       matrix:
         python-version:
-          - 3.9.x
-          - 3.10.x
-          - 3.11.x
-          # Re-enable after fixing the below:
-          # AttributeError: module 'pkgutil' has no attribute 'ImpImporter'. Did you mean: 'zipimporter'?
-          # https://stackoverflow.com/questions/77364550/attributeerror-module-pkgutil-has-no-attribute-impimporter-did-you-mean
-          # The python env in `actions` has to have an updated pip version
-          # - 3.12.x
-          # - 3.13.x
+          - "3.9"
+          - "3.10"
+          - "3.11"
+          - "3.12"
+          - "3.13"
 
     steps:
       - name: Checkout this repository
@@ -59,6 +55,7 @@ jobs:
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
+          ref: feat/SOF-7449
           path: actions
 
       - name: Run python tests

.gitignore

@@ -4,7 +4,7 @@
 Vagrantfile
 htmlcov_*
 coverage_*.xml
-venv*/
+.venv/
 .coverage
 
 *.gem

dist/js/schema/methods_directory/physical/psp.json

@@ -307,6 +307,37 @@
                                 "enum": [
                                     "pseudopotential"
                                 ]
+                            },
+                            "suggestedCutoffs": {
+                                "type": "object",
+                                "properties": {
+                                    "wfc_cutoff": {
+                                        "type": "object",
+                                        "properties": {
+                                            "default": {
+                                                "type": "number",
+                                                "description": "Suggested default cutoff for wave function in Ry."
+                                            },
+                                            "precision": {
+                                                "type": "number",
+                                                "description": "Suggested stringent cutoff for wave function in Ry."
+                                            }
+                                        }
+                                    },
+                                    "rho_cutoff": {
+                                        "type": "object",
+                                        "properties": {
+                                            "default": {
+                                                "type": "number",
+                                                "description": "Suggested default cutoff for charge density in Ry."
+                                            },
+                                            "precision": {
+                                                "type": "number",
+                                                "description": "Suggested stringent cutoff for charge density in Ry."
+                                            }
+                                        }
+                                    }
+                                }
                             }
                         }
                     },

dist/js/schema/methods_directory/physical/psp/file.json

@@ -122,6 +122,37 @@
                     "enum": [
                         "pseudopotential"
                     ]
+                },
+                "suggestedCutoffs": {
+                    "type": "object",
+                    "properties": {
+                        "wfc_cutoff": {
+                            "type": "object",
+                            "properties": {
+                                "default": {
+                                    "type": "number",
+                                    "description": "Suggested default cutoff for wave function in Ry."
+                                },
+                                "precision": {
+                                    "type": "number",
+                                    "description": "Suggested stringent cutoff for wave function in Ry."
+                                }
+                            }
+                        },
+                        "rho_cutoff": {
+                            "type": "object",
+                            "properties": {
+                                "default": {
+                                    "type": "number",
+                                    "description": "Suggested default cutoff for charge density in Ry."
+                                },
+                                "precision": {
+                                    "type": "number",
+                                    "description": "Suggested stringent cutoff for charge density in Ry."
+                                }
+                            }
+                        }
+                    }
                 }
             }
         },

dist/js/schema/methods_directory/physical/psp/file_data_item.json

@@ -112,6 +112,37 @@
             "enum": [
                 "pseudopotential"
             ]
+        },
+        "suggestedCutoffs": {
+            "type": "object",
+            "properties": {
+                "wfc_cutoff": {
+                    "type": "object",
+                    "properties": {
+                        "default": {
+                            "type": "number",
+                            "description": "Suggested default cutoff for wave function in Ry."
+                        },
+                        "precision": {
+                            "type": "number",
+                            "description": "Suggested stringent cutoff for wave function in Ry."
+                        }
+                    }
+                },
+                "rho_cutoff": {
+                    "type": "object",
+                    "properties": {
+                        "default": {
+                            "type": "number",
+                            "description": "Suggested default cutoff for charge density in Ry."
+                        },
+                        "precision": {
+                            "type": "number",
+                            "description": "Suggested stringent cutoff for charge density in Ry."
+                        }
+                    }
+                }
+            }
         }
     }
 }

dist/js/types.d.ts

@@ -12322,6 +12322,28 @@ export interface PseudopotentialFile {
          * name of the data category
          */
         name?: "pseudopotential";
+        suggestedCutoffs?: {
+            wfc_cutoff?: {
+                /**
+                 * Suggested default cutoff for wave function in Ry.
+                 */
+                default?: number;
+                /**
+                 * Suggested stringent cutoff for wave function in Ry.
+                 */
+                precision?: number;
+            };
+            rho_cutoff?: {
+                /**
+                 * Suggested default cutoff for charge density in Ry.
+                 */
+                default?: number;
+                /**
+                 * Suggested stringent cutoff for charge density in Ry.
+                 */
+                precision?: number;
+            };
+        };
     };
     /**
      * TODO: remove in the future
@@ -12393,6 +12415,28 @@ export interface FileDataItem {
      * name of the data category
      */
     name?: "pseudopotential";
+    suggestedCutoffs?: {
+        wfc_cutoff?: {
+            /**
+             * Suggested default cutoff for wave function in Ry.
+             */
+            default?: number;
+            /**
+             * Suggested stringent cutoff for wave function in Ry.
+             */
+            precision?: number;
+        };
+        rho_cutoff?: {
+            /**
+             * Suggested default cutoff for charge density in Ry.
+             */
+            default?: number;
+            /**
+             * Suggested stringent cutoff for charge density in Ry.
+             */
+            precision?: number;
+        };
+    };
 }
 /** Schema dist/js/schema/methods_directory/physical/psp.json */
 /**
@@ -12532,6 +12576,28 @@ export interface UnitMethodPseudopotential {
              * name of the data category
              */
             name?: "pseudopotential";
+            suggestedCutoffs?: {
+                wfc_cutoff?: {
+                    /**
+                     * Suggested default cutoff for wave function in Ry.
+                     */
+                    default?: number;
+                    /**
+                     * Suggested stringent cutoff for wave function in Ry.
+                     */
+                    precision?: number;
+                };
+                rho_cutoff?: {
+                    /**
+                     * Suggested default cutoff for charge density in Ry.
+                     */
+                    default?: number;
+                    /**
+                     * Suggested stringent cutoff for charge density in Ry.
+                     */
+                    precision?: number;
+                };
+            };
         };
         /**
          * TODO: remove in the future