Database redesign

.github/workflows/test.yml → .github/workflows/validate.yml

@@ -1,4 +1,4 @@
-name: Test
+name: Validate
 
 on:
   push:
@@ -7,15 +7,15 @@ on:
     branches: [ master ]
 
 jobs:
-  lint:
-    name: Test
+  validate:
+    name: Type Safety & Schema
     runs-on: ubuntu-latest
 
     steps:
-      - name: Checkout Repository
+      - name: Checkout
         uses: actions/checkout@v6
 
-      - name: Setup Node.js
+      - name: Setup Node
         uses: actions/setup-node@v6
         with:
           node-version: 24
@@ -24,14 +24,15 @@ jobs:
       - name: Install Dependencies
         run: npm ci
 
-      - name: Lint
+      - name: Type Check
         run: npm run lint
 
       - name: Generate Schema
         run: npm run schema
 
-      - name: Upload Schema
+      - name: Upload Schema Artifact
         uses: actions/upload-artifact@v7
         with:
-          name: database-schema
+          name: schema
           path: src/schema.json
+          if-no-files-found: error

README.md

@@ -7,59 +7,3 @@
 Strict TypeScript definitions and JSON Schema for structured representation of chemical elements, minerals, nuclides, and compounds used by the [periodic table database](https://github.com/pseinfo/database).
 
 Visit [technical documentation](https://pseinfo.github.io/database-schema) for in-depth insights into the schema architecture.
-
-## Scientific Design Principles
-
-This model is designed to capture complexity of accurate chemical and physical properties found in high-level reference materials (e.g., in the CRC Handbook, the IMA mineralogical catalogs, and the ENSDF nuclide databases).
-
-Theoretical and experimental values are tightly coupled with their context:
-
-- **Unit System**: Features a robust unit system with validation, base units, conversion factors, and automatic prefix handling.
-- **Physical Conditions**: Properties are explicitly bound to measurement conditions (e.g., standard temperature & pressure, variable temperatures, or specific concentrations).
-- **Measurement Uncertainty**: Integration of absolute, relative, and asymmetric uncertainties (`+X`, `-Y`).
-- **References**: Values optionally map to explicit BibTeX-like reference arrays tracking the scientific sourcing.
-- **Data Verification**: Enforced distinction between theoretical, empirical, measured, and calculated values.
-
-## Architectural Model
-
-The core `Database` composite organizes entities into standardized components. Information is segmented into decoupled, theoretically profound `Collections`.
-
-### Fundamental Collections
-
-- **Descriptive Collection**: Centralization of spatial registries, CAS, crystallographic mappings (Pearson, Strunz systems), media, and historical context.
-- **Physics Collection**: Multi-state modeling encompassing thermal (heat, thermodynamic constants), mechanistic (elasticity, hardness), electromagnetic, optic (birefringence, spatial refraction, optical rotation, dichroism), and acoustic phenomena.
-- **Chemistry Collection**: Acid/base behaviors (including complex Hard/Soft-Acid-Base theory, pKa, pKb, isoelectric point), solubility constants, and a high-resolution map of over 10 different electronegativity scales (Pauling, Mulliken, Allen, Nagle, etc.).
-- **Atomics Collection & Nuclear Collection**: Precise structural shell models, exact ionization potentials, mass excesses, isomeric transition energies, Q-values of decay chains, and nuclear cross-sections (fission, thermal resonance absorption).
-- **Safety Collection**: Codification of GHS, WHMIS, ADR, UN numbers, NFPA topologies, and measured toxicity domains.
-- **Composition Collection**: Abstract data structures for representing chemical compositions for compounds and minerals.
-
-## Entity Schemas
-
-### Elements
-
-Standard definitions extending physics, atomics, and baseline phase properties. Accommodates multiple allotropes via nested state boundaries. Indexed by their symbols.
-
-### Compounds
-
-Classifies compounds by their chemical composition and structure. Includes descriptive, classification, composition, physics, chemistry, and safety collections. Supported sub-forms include amorphous models, polymorphs, and molecular configurations. Indexed by a unique identifier.
-
-### Minerals
-
-Geological substance classifications compliant with IMA status rules, mapping habits, cleavage/fracture planes, luminescence, inclusions, specific alterations, and advanced Strunz / Dana systematic indices. Entity includes generic collections, specialized properties and forms. Indexed by a unique identifier.
-
-### Nuclides
-
-Describes specific properties of nuclides (e.g., binding energy, NMR characteristics, half-lives, and decay products). Indexed by element symbol and nuclide identifiers with an optional metastable state suffix.
-
-A complete index over neutron and proton numbers is implemented, along with pre-calculated decay chains for all nuclides and their decay products.
-
-## Runtime Validation & Usage
-
-The project is written in TypeScript and generates a JSON Schema (Draft-07) from the database definitions.
-
-The schema is used to validate the database and ensure strict API compliance within the [@pseinfo](https://github.com/pseinfo) architecture across isolated programming stacks.
-
-## License
-
-This project is licensed under the MIT License – see the [LICENSE](LICENSE) file for details.  
-Copyright © 2025–2026 PSEInfo by Paul Köhler (komed3). All rights reserved.

package.json

@@ -1,7 +1,7 @@
 {
   "name": "@pseinfo/database-schema",
   "description": "TypeScript type declarations for the @pseinfo database",
-  "version": "0.5.3",
+  "version": "0.6.0",
   "license": "MIT",
   "author": {
     "name": "Paul Köhler",
@@ -30,52 +30,54 @@
     "type-definitions",
     "pseinfo"
   ],
+  "files": [
+    "types",
+    "src",
+    "README.md",
+    "LICENSE"
+  ],
   "type": "module",
-  "types": "types/index.ts",
-  "main": "types/index.ts",
   "exports": {
     ".": {
       "types": "./types/index.ts",
-      "import": "./types/index.ts",
-      "default": "./types/index.ts"
+      "default": "./types/index.ts",
+      "import": "./types/index.ts"
     },
     "./abstract/*": {
       "types": "./types/abstract/*.ts",
-      "import": "./types/abstract/*.ts",
-      "default": "./types/abstract/*.ts"
+      "default": "./types/abstract/*.ts",
+      "import": "./types/abstract/*.ts"
+    },
+    "./collection/*": {
+      "types": "./types/collection/*.ts",
+      "default": "./types/collection/*.ts",
+      "import": "./types/collection/*.ts"
     },
-    "./collections/*": {
-      "types": "./types/collections/*.ts",
-      "import": "./types/collections/*.ts",
-      "default": "./types/collections/*.ts"
+    "./entity/*": {
+      "types": "./types/entity/*.ts",
+      "default": "./types/entity/*.ts",
+      "import": "./types/entity/*.ts"
     },
-    "./entities/*": {
-      "types": "./types/entities/*.ts",
-      "import": "./types/entities/*.ts",
-      "default": "./types/entities/*.ts"
+    "./enum/*": {
+      "types": "./types/enum/*.ts",
+      "default": "./types/enum/*.ts",
+      "import": "./types/enum/*.ts"
     },
-    "./enums/*": {
-      "types": "./types/enums/*.ts",
-      "import": "./types/enums/*.ts",
-      "default": "./types/enums/*.ts"
+    "./schema.json": {
+      "default": "./src/schema.json",
+      "import": "./src/schema.json"
     }
   },
-  "files": [
-    "types",
-    "src",
-    "README.md",
-    "LICENSE"
-  ],
   "scripts": {
     "lint": "tsc",
-    "schema:generate": "ts-json-schema-generator --tsconfig tsconfig.json --type Database -o src/schema.raw.json --expose all",
-    "schema:postprocess": "node scripts/schema-postprocess.mjs",
-    "schema:validate": "node scripts/schema-validate.mjs",
-    "schema": "npm run schema:generate && npm run schema:postprocess && npm run schema:validate",
-    "docs": "typedoc --logLevel Verbose --options typedoc.json"
+    "docs": "typedoc --logLevel Verbose --options typedoc.json",
+    "schema": "node scripts/schema.mjs",
+    "schema:generate": "node scripts/schema.mjs generate",
+    "schema:optimize": "node scripts/schema.mjs optimize",
+    "schema:validate": "node scripts/schema.mjs validate"
   },
   "dependencies": {
-    "devtypes": "^2.0.0"
+    "devtypes": "^2.1.0"
   },
   "devDependencies": {
     "ajv": "^8.18.0",