diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index 122aea64..5697c98a 100644 --- a/.github/workflows/cicd.yml +++ b/.github/workflows/cicd.yml @@ -77,4 +77,3 @@ jobs: with: npm-token: ${{ secrets.NPM_TOKEN }} github-token: ${{ secrets.BOT_GITHUB_TOKEN }} - diff --git a/package-lock.json b/package-lock.json index 0191080c..d5c7befa 100644 --- a/package-lock.json +++ b/package-lock.json @@ -10,21 +10,21 @@ "hasInstallScript": true, "license": "Apache-2.0", "dependencies": { - "@babel/cli": "7.16.0", - "@babel/core": "7.16.0", - "@babel/eslint-parser": "7.16.3", - "@babel/plugin-proposal-class-properties": "7.16.0", - "@babel/preset-env": "7.16.4", - "@babel/preset-react": "7.16.7", - "@babel/register": "^7.16.0", - "@babel/runtime-corejs3": "7.16.8", + "@babel/cli": "^7.26.4", + "@babel/core": "^7.26.7", + "@babel/eslint-parser": "^7.26.5", + "@babel/plugin-proposal-class-properties": "^7.18.6", + "@babel/preset-env": "^7.26.7", + "@babel/preset-react": "^7.26.3", + "@babel/register": "^7.25.9", + "@babel/runtime-corejs3": "^7.26.7", "@exabyte-io/periodic-table.js": "2022.6.8-0", "crypto-js": "^4.2.0", "js-yaml": "^4.1.0", "lodash": "^4.17.21", "mixwith": "^0.1.1", - 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"version": "7.27.1", - "resolved": "https://registry.npmjs.org/@babel/plugin-bugfix-safari-id-destructuring-collision-in-function-expression/-/plugin-bugfix-safari-id-destructuring-collision-in-function-expression-7.27.1.tgz", - "integrity": "sha512-g4L7OYun04N1WyqMNjldFwlfPCLVkgB54A/YCXICZYBsvJJE3kByKv9c9+R/nAfmIfjl2rKYLNyMHboYbZaWaA==", + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-bugfix-safari-id-destructuring-collision-in-function-expression/-/plugin-bugfix-safari-id-destructuring-collision-in-function-expression-7.25.9.tgz", + "integrity": "sha512-2qUwwfAFpJLZqxd02YW9btUCZHl+RFvdDkNfZwaIJrvB8Tesjsk8pEQkTvGwZXLqXUx/2oyY3ySRhm6HOXuCug==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.27.1" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -555,13 +601,14 @@ } }, "node_modules/@babel/plugin-bugfix-v8-spread-parameters-in-optional-chaining": { - "version": "7.27.1", - "resolved": "https://registry.npmjs.org/@babel/plugin-bugfix-v8-spread-parameters-in-optional-chaining/-/plugin-bugfix-v8-spread-parameters-in-optional-chaining-7.27.1.tgz", - "integrity": "sha512-oO02gcONcD5O1iTLi/6frMJBIwWEHceWGSGqrpCmEL8nogiS6J9PBlE48CaK20/Jx1LuRml9aDftLgdjXT8+Cw==", + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-bugfix-v8-spread-parameters-in-optional-chaining/-/plugin-bugfix-v8-spread-parameters-in-optional-chaining-7.25.9.tgz", + "integrity": "sha512-6xWgLZTJXwilVjlnV7ospI3xi+sl8lN8rXXbBD6vYn3UYDlGsag8wrZkKcSI8G6KgqKP7vNFaDgeDnfAABq61g==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.27.1", - "@babel/helper-skip-transparent-expression-wrappers": "^7.27.1", - "@babel/plugin-transform-optional-chaining": "^7.27.1" + "@babel/helper-plugin-utils": "^7.25.9", + "@babel/helper-skip-transparent-expression-wrappers": "^7.25.9", + "@babel/plugin-transform-optional-chaining": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -571,13 +618,13 @@ } }, "node_modules/@babel/plugin-bugfix-v8-static-class-fields-redefine-readonly": { - "version": "7.27.1", - "resolved": "https://registry.npmjs.org/@babel/plugin-bugfix-v8-static-class-fields-redefine-readonly/-/plugin-bugfix-v8-static-class-fields-redefine-readonly-7.27.1.tgz", - "integrity": "sha512-6BpaYGDavZqkI6yT+KSPdpZFfpnd68UKXbcjI9pJ13pvHhPrCKWOOLp+ysvMeA+DxnhuPpgIaRpxRxo5A9t5jw==", - "dev": true, + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-bugfix-v8-static-class-fields-redefine-readonly/-/plugin-bugfix-v8-static-class-fields-redefine-readonly-7.25.9.tgz", + "integrity": "sha512-aLnMXYPnzwwqhYSCyXfKkIkYgJ8zv9RK+roo9DkTXz38ynIhd9XCbN08s3MGvqL2MYGVUGdRQLL/JqBIeJhJBg==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.27.1", - "@babel/traverse": "^7.27.1" + "@babel/helper-plugin-utils": "^7.25.9", + "@babel/traverse": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -591,6 +638,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-async-generator-functions/-/plugin-proposal-async-generator-functions-7.20.7.tgz", "integrity": "sha512-xMbiLsn/8RK7Wq7VeVytytS2L6qE69bXPB10YCmMdDZbKF4okCqY74pI/jJQ/8U0b/F6NrT2+14b8/P9/3AMGA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-async-generator-functions instead.", + "license": "MIT", "dependencies": { "@babel/helper-environment-visitor": "^7.18.9", "@babel/helper-plugin-utils": "^7.20.2", @@ -605,13 +653,14 @@ } }, "node_modules/@babel/plugin-proposal-class-properties": { - "version": "7.16.0", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-class-properties/-/plugin-proposal-class-properties-7.16.0.tgz", - "integrity": "sha512-mCF3HcuZSY9Fcx56Lbn+CGdT44ioBMMvjNVldpKtj8tpniETdLjnxdHI1+sDWXIM1nNt+EanJOZ3IG9lzVjs7A==", + "version": "7.18.6", + "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-class-properties/-/plugin-proposal-class-properties-7.18.6.tgz", + "integrity": "sha512-cumfXOF0+nzZrrN8Rf0t7M+tF6sZc7vhQwYQck9q1/5w2OExlD+b4v4RpMJFaV1Z7WcDRgO6FqvxqxGlwo+RHQ==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-class-properties instead.", + "license": "MIT", "dependencies": { - "@babel/helper-create-class-features-plugin": "^7.16.0", - "@babel/helper-plugin-utils": "^7.14.5" + "@babel/helper-create-class-features-plugin": "^7.18.6", + "@babel/helper-plugin-utils": "^7.18.6" }, "engines": { "node": ">=6.9.0" @@ -625,6 +674,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-class-static-block/-/plugin-proposal-class-static-block-7.21.0.tgz", "integrity": "sha512-XP5G9MWNUskFuP30IfFSEFB0Z6HzLIUcjYM4bYOPHXl7eiJ9HFv8tWj6TXTN5QODiEhDZAeI4hLok2iHFFV4hw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-class-static-block instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-class-features-plugin": "^7.21.0", "@babel/helper-plugin-utils": "^7.20.2", @@ -642,6 +692,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-dynamic-import/-/plugin-proposal-dynamic-import-7.18.6.tgz", "integrity": "sha512-1auuwmK+Rz13SJj36R+jqFPMJWyKEDd7lLSdOj4oJK0UTgGueSAtkrCvz9ewmgyU/P941Rv2fQwZJN8s6QruXw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-dynamic-import instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-dynamic-import": "^7.8.3" @@ -658,6 +709,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-export-default-from/-/plugin-proposal-export-default-from-7.16.0.tgz", "integrity": "sha512-kFAhaIbh5qbBwETRNa/cgGmPJ/BicXhIyrZhAkyYhf/Z9LXCTRGO1mvUwczto0Hl1q4YtzP9cRtTKT4wujm38Q==", "dev": true, + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.14.5", "@babel/plugin-syntax-export-default-from": "^7.16.0" @@ -674,6 +726,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-export-namespace-from/-/plugin-proposal-export-namespace-from-7.18.9.tgz", "integrity": "sha512-k1NtHyOMvlDDFeb9G5PhUXuGj8m/wiwojgQVEhJ/fsVsMCpLyOP4h0uGEjYJKrRI+EVPlb5Jk+Gt9P97lOGwtA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-export-namespace-from instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.9", "@babel/plugin-syntax-export-namespace-from": "^7.8.3" @@ -690,6 +743,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-json-strings/-/plugin-proposal-json-strings-7.18.6.tgz", "integrity": "sha512-lr1peyn9kOdbYc0xr0OdHTZ5FMqS6Di+H0Fz2I/JwMzGmzJETNeOFq2pBySw6X/KFL5EWDjlJuMsUGRFb8fQgQ==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-json-strings instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-json-strings": "^7.8.3" @@ -706,6 +760,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-logical-assignment-operators/-/plugin-proposal-logical-assignment-operators-7.20.7.tgz", "integrity": "sha512-y7C7cZgpMIjWlKE5T7eJwp+tnRYM89HmRvWM5EQuB5BoHEONjmQ8lSNmBUwOyy/GFRsohJED51YBF79hE1djug==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-logical-assignment-operators instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.20.2", "@babel/plugin-syntax-logical-assignment-operators": "^7.10.4" @@ -722,6 +777,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-nullish-coalescing-operator/-/plugin-proposal-nullish-coalescing-operator-7.18.6.tgz", "integrity": "sha512-wQxQzxYeJqHcfppzBDnm1yAY0jSRkUXR2z8RePZYrKwMKgMlE8+Z6LUno+bd6LvbGh8Gltvy74+9pIYkr+XkKA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-nullish-coalescing-operator instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-nullish-coalescing-operator": "^7.8.3" @@ -738,6 +794,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-numeric-separator/-/plugin-proposal-numeric-separator-7.18.6.tgz", "integrity": "sha512-ozlZFogPqoLm8WBr5Z8UckIoE4YQ5KESVcNudyXOR8uqIkliTEgJ3RoketfG6pmzLdeZF0H/wjE9/cCEitBl7Q==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-numeric-separator instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-numeric-separator": "^7.10.4" @@ -754,6 +811,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-object-rest-spread/-/plugin-proposal-object-rest-spread-7.20.7.tgz", "integrity": "sha512-d2S98yCiLxDVmBmE8UjGcfPvNEUbA1U5q5WxaWFUGRzJSVAZqm5W6MbPct0jxnegUZ0niLeNX+IOzEs7wYg9Dg==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-object-rest-spread instead.", + "license": "MIT", "dependencies": { "@babel/compat-data": "^7.20.5", "@babel/helper-compilation-targets": "^7.20.7", @@ -773,6 +831,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-optional-catch-binding/-/plugin-proposal-optional-catch-binding-7.18.6.tgz", "integrity": "sha512-Q40HEhs9DJQyaZfUjjn6vE8Cv4GmMHCYuMGIWUnlxH6400VGxOuwWsPt4FxXxJkC/5eOzgn0z21M9gMT4MOhbw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-optional-catch-binding instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-optional-catch-binding": "^7.8.3" @@ -789,6 +848,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-optional-chaining/-/plugin-proposal-optional-chaining-7.21.0.tgz", "integrity": "sha512-p4zeefM72gpmEe2fkUr/OnOXpWEf8nAgk7ZYVqqfFiyIG7oFfVZcCrU64hWn5xp4tQ9LkV4bTIa5rD0KANpKNA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-optional-chaining instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.20.2", "@babel/helper-skip-transparent-expression-wrappers": "^7.20.0", @@ -806,6 +866,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-methods/-/plugin-proposal-private-methods-7.18.6.tgz", "integrity": "sha512-nutsvktDItsNn4rpGItSNV2sz1XwS+nfU0Rg8aCx3W3NOKVzdMjJRu0O5OkgDp3ZGICSTbgRpxZoWsxoKRvbeA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-private-methods instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-class-features-plugin": "^7.18.6", "@babel/helper-plugin-utils": "^7.18.6" @@ -818,16 +879,10 @@ } }, "node_modules/@babel/plugin-proposal-private-property-in-object": { - "version": "7.21.11", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-property-in-object/-/plugin-proposal-private-property-in-object-7.21.11.tgz", - "integrity": "sha512-0QZ8qP/3RLDVBwBFoWAwCtgcDZJVwA5LUJRZU8x2YFfKNuFq161wK3cuGrALu5yiPu+vzwTAg/sMWVNeWeNyaw==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-private-property-in-object instead.", - "dependencies": { - "@babel/helper-annotate-as-pure": "^7.18.6", - "@babel/helper-create-class-features-plugin": "^7.21.0", - "@babel/helper-plugin-utils": "^7.20.2", - "@babel/plugin-syntax-private-property-in-object": "^7.14.5" - }, + "version": "7.21.0-placeholder-for-preset-env.2", + "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-property-in-object/-/plugin-proposal-private-property-in-object-7.21.0-placeholder-for-preset-env.2.tgz", + "integrity": "sha512-SOSkfJDddaM7mak6cPEpswyTRnuRltl429hMraQEglW+OkovnCzsiszTmsrlY//qLFjCpQDFRvjdm2wA5pPm9w==", + "license": "MIT", "engines": { "node": ">=6.9.0" }, @@ -840,6 +895,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-unicode-property-regex/-/plugin-proposal-unicode-property-regex-7.18.6.tgz", "integrity": "sha512-2BShG/d5yoZyXZfVePH91urL5wTG6ASZU9M4o03lKK8u8UW1y08OMttBSOADTcJrnPMpvDXRG3G8fyLh4ovs8w==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-unicode-property-regex instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-regexp-features-plugin": "^7.18.6", "@babel/helper-plugin-utils": "^7.18.6" @@ -855,6 +911,7 @@ "version": "7.8.4", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-async-generators/-/plugin-syntax-async-generators-7.8.4.tgz", "integrity": "sha512-tycmZxkGfZaxhMRbXlPXuVFpdWlXpir2W4AMhSJgRKzk/eDlIXOhb2LHWoLpDF7TEHylV5zNhykX6KAgHJmTNw==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.8.0" }, @@ -866,6 +923,7 @@ "version": "7.12.13", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-class-properties/-/plugin-syntax-class-properties-7.12.13.tgz", "integrity": "sha512-fm4idjKla0YahUNgFNLCB0qySdsoPiZP3iQE3rky0mBUtMZ23yDJ9SJdg6dXTSDnulOVqiF3Hgr9nbXvXTQZYA==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.12.13" }, @@ -877,6 +935,7 @@ "version": "7.14.5", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-class-static-block/-/plugin-syntax-class-static-block-7.14.5.tgz", "integrity": "sha512-b+YyPmr6ldyNnM6sqYeMWE+bgJcJpO6yS4QD7ymxgH34GBPNDM/THBh8iunyvKIZztiwLH4CJZ0RxTk9emgpjw==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.14.5" }, @@ -891,6 +950,7 @@ "version": "7.8.3", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-dynamic-import/-/plugin-syntax-dynamic-import-7.8.3.tgz", "integrity": "sha512-5gdGbFon+PszYzqs83S3E5mpi7/y/8M9eC90MRTZfduQOYW76ig6SOSPNe41IG5LoP3FGBn2N0RjVDSQiS94kQ==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.8.0" }, @@ -899,12 +959,13 @@ } }, "node_modules/@babel/plugin-syntax-export-default-from": { - 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"@babel/cli": "7.16.0", - "@babel/core": "7.16.0", - "@babel/eslint-parser": "7.16.3", - "@babel/plugin-proposal-class-properties": "7.16.0", - "@babel/preset-env": "7.16.4", - "@babel/preset-react": "7.16.7", - "@babel/register": "^7.16.0", - "@babel/runtime-corejs3": "7.16.8", + "@babel/cli": "^7.26.4", + "@babel/core": "^7.26.7", + "@babel/eslint-parser": "^7.26.5", + "@babel/plugin-proposal-class-properties": "^7.18.6", + "@babel/preset-env": "^7.26.7", + "@babel/preset-react": "^7.26.3", + "@babel/register": "^7.25.9", + "@babel/runtime-corejs3": "^7.26.7", "@exabyte-io/periodic-table.js": "2022.6.8-0", "crypto-js": "^4.2.0", "js-yaml": "^4.1.0", "lodash": "^4.17.21", "mixwith": "^0.1.1", - "underscore": "^1.13.3", - "underscore.string": "^3.3.4", + "underscore": "^1.13.7", + "underscore.string": "^3.3.6", "v20": "^0.1.0" }, "devDependencies": { @@ -57,22 +57,22 @@ "@mat3ra/code": "2025.7.15-0", "@mat3ra/esse": "2025.7.15-0", "@mat3ra/made": "2025.7.15-0", - "chai": "^4.3.4", - "eslint": "7.32.0", - "eslint-config-airbnb": "19.0.2", - "eslint-config-prettier": "^8.5.0", - "eslint-import-resolver-exports": "^1.0.0-beta.2", - "eslint-plugin-import": "2.25.3", - "eslint-plugin-jsdoc": "37.1.0", - "eslint-plugin-jsx-a11y": "6.5.1", + "chai": "^4.5.0", + "eslint": "^7.32.0", + "eslint-config-airbnb": "^19.0.4", + "eslint-config-prettier": "^8.10.0", + "eslint-import-resolver-exports": "^1.0.0-beta.5", + "eslint-plugin-import": "^2.31.0", + "eslint-plugin-jsdoc": "^50.6.0", + "eslint-plugin-jsx-a11y": "^6.10.2", "eslint-plugin-prettier": "^4.2.1", - "eslint-plugin-react": "7.30.0", - "eslint-plugin-simple-import-sort": "7.0.0", + "eslint-plugin-react": "^7.37.4", + "eslint-plugin-simple-import-sort": "^7.0.0", "husky": "^7.0.4", - "lint-staged": "^12.1.2", - "mocha": "^9.1.3", + "lint-staged": "^12.5.0", + "mocha": "^9.2.2", "nyc": "^15.1.0", - "prettier": "^2.7.1" + "prettier": "^2.8.8" }, "peerDependencies": { "@exabyte-io/ade.js": "*", diff --git a/src/context/mixins/MethodDataContextMixin.js b/src/context/mixins/MethodDataContextMixin.js index 4443de20..d1b04ab4 100644 --- a/src/context/mixins/MethodDataContextMixin.js +++ b/src/context/mixins/MethodDataContextMixin.js @@ -42,6 +42,50 @@ export function methodDataContextMixin(item) { get isMethodDataUpdated() { return Boolean(this.extraData && this.extraData.methodDataHash !== this.methodDataHash); }, + + /** + * @summary Find cutoff values corresponding to wavefunction or charge + * density with accuracy level in the pseudo method data + * @param data {Object}: the data object from pseudo method data + * @param cutoffEntity {String}: "wavefunction", or "density" + * @param accuracyLevel {String}: "standard", "high", or "low" + * @return {number}: if cutoff value present returns value else return 0 + */ + _cutoffFromPseudoData(data, cutoffEntity, accuracyLevel = "standard") { + const cutoff = data?.cutoffs?.[cutoffEntity] || []; + return cutoff.find((obj) => obj.accuracy_level === accuracyLevel)?.value ?? 0; + }, + + /** + * @summary Set highest cutoff of all elements present, in case wavefunction + * cutoff is present but no charge density cutoff, set charge density cutoff + * to 4 or 8 times that of wavefunction cutoff + * @return {Array}: tuple of wavefunction and density cutoffs + */ + get highestCutoffsFromPseudos() { + let ecutwfc = 0; + let ecutrho = 0; + const pseudos = this.methodData?.pseudo || []; + + pseudos.forEach((data) => { + const ecutwfcStandard = this._cutoffFromPseudoData(data, "wavefunction"); + const ecutrhoStandard = this._cutoffFromPseudoData(data, "density"); + // set the highest cutoff of all elements + ecutwfc = Math.max(ecutwfc, ecutwfcStandard); + + if (ecutrhoStandard > ecutrho) { + ecutrho = ecutrhoStandard; + } else { + // if rho cutoff is not present, set it based on wfc cutoff + // if it is ultrasoft pseudopotential set rho cutoff 8 times + // that of wfc cutoff, otherwise 4 times that of wfc cutoff + const rhoMultiplier = data?.type === "us" ? 8 : 4; + ecutrho = Math.max(ecutrho, ecutwfc * rhoMultiplier); + } + }); + + return [ecutwfc, ecutrho]; + }, }; Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties)); diff --git a/src/context/providers/PlanewaveCutoffsContextProvider.js b/src/context/providers/PlanewaveCutoffsContextProvider.js index 2b83edfe..097cb71a 100644 --- a/src/context/providers/PlanewaveCutoffsContextProvider.js +++ b/src/context/providers/PlanewaveCutoffsContextProvider.js @@ -1,6 +1,7 @@ import ContextProvider from "@exabyte-io/ade.js/dist/js/context/ContextProvider"; import { applicationContextMixin } from "../mixins/ApplicationContextMixin"; +import { methodDataContextMixin } from "../mixins/MethodDataContextMixin"; const cutoffConfig = { vasp: {}, // assuming default cutoffs for VASP @@ -14,6 +15,7 @@ const cutoffConfig = { export class PlanewaveCutoffsContextProvider extends ContextProvider { constructor(config) { super(config); + this.initMethodDataContextMixin(); this.initApplicationContextMixin(); } @@ -37,10 +39,22 @@ export class PlanewaveCutoffsContextProvider extends ContextProvider { } get defaultECUTWFC() { + const [ecutwfc] = this.highestCutoffsFromPseudos; + + if (ecutwfc > 0) { + return ecutwfc; + } + return this._cutoffConfigPerApplication.wavefunction || null; } get defaultECUTRHO() { + const [, ecutrho] = this.highestCutoffsFromPseudos; // destructure and select second item + + if (ecutrho > 0) { + return ecutrho; + } + return this._cutoffConfigPerApplication.density || null; } @@ -65,4 +79,5 @@ export class PlanewaveCutoffsContextProvider extends ContextProvider { } } +methodDataContextMixin(PlanewaveCutoffsContextProvider.prototype); applicationContextMixin(PlanewaveCutoffsContextProvider.prototype);