SOF-7915: refactor espresso regex schemas

.github/workflows/cicd.yml

@@ -8,19 +8,19 @@ concurrency:
 
 jobs:
   run-py-linter:
-    runs-on: ubuntu-20.04
+    runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [3.8.6]
+        python-version: [3.10.x]
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -33,23 +33,22 @@ jobs:
 
   run-py-tests:
     needs: run-py-linter
-    runs-on: ubuntu-20.04
+    runs-on: ubuntu-latest
     strategy:
       matrix:
         python-version:
-          - 3.8.x
-          - 3.9.x
           - 3.10.x
           - 3.11.x
+          - 3.12.x
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -67,17 +66,17 @@ jobs:
     strategy:
       matrix:
         node-version:
-          - 14.x
           - 20.x
+          - 22.x
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -86,7 +85,7 @@ jobs:
       - name: Run JS validate
         uses: ./actions/js/validate
         with:
-          node-version: '14.x'
+          node-version: ${{ matrix.node-version }}
           skip-eslint: 'true'
 
       - name: Run JS tests
@@ -101,10 +100,10 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
 
       - name: Checkout actions repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -113,7 +112,7 @@ jobs:
       - name: Publish JS release
         uses: ./actions/js/publish
         with:
-          node-version: 14.19.x
+          node-version: '22.x'
           npm-token: ${{ secrets.NPM_TOKEN }}
           github-token: ${{ secrets.BOT_GITHUB_TOKEN }}
 
@@ -124,12 +123,12 @@ jobs:
 
     steps:
       -   name: Checkout this repository
-          uses: actions/checkout@v3
+          uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
           with:
             lfs: true
 
       -   name: Checkout actions repository
-          uses: actions/checkout@v3
+          uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
           with:
             repository: Exabyte-io/actions
             token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -138,7 +137,7 @@ jobs:
       -   name: Publish python release
           uses: ./actions/py/publish
           with:
-            python-version: 3.8.x
+            python-version: 3.10.x
             github-token: ${{ secrets.BOT_GITHUB_TOKEN }}
             pypi-api-token: ${{ secrets.PYPI_API_TOKEN }}
             publish-tag: 'false'

.gitignore

@@ -169,6 +169,8 @@ cython_debug/
 node_modules/
 .eslintcache
 .nyc_output/
+src/js/build_schemas.js
+src/js/functions.js
 
 ########### GENERAL #############
 *.DS_Store

README.md

@@ -21,7 +21,7 @@ Or using npm:
 
 3. Use regex schemas:
     ```javascript
-   const calculationPattern = regexSchemas.espresso["5.8.1"].["pw.x"].calculation;
+   const calculationPattern = regexSchemas.espresso["5.2.1"]["pw.x"]["stdin"].calculation;
    const regex = new RegExp(calculationPattern.regex, calculationPattern.flags.join("));
    ```
 
@@ -65,10 +65,10 @@ import pointer from "json-pointer";
 
 const espressoNamelistRegex = pointer.get(
     schemas,
-    "/applications/espresso/5.2.1/pw.x/control/_format/namelist",
+    "/applications/espresso/5.2.1/pw.x/stdin/control/_format",
 );
 
-// _format/namelist contains regex with template string
+// _format contains regex with template string
 // available templates for regex should be enumerated in params section
 // name of param define template string to replace
 // possible values will be enumerated as value of param
@@ -86,7 +86,7 @@ const controlBlock = controlBlocksMatch[0];
 
 const regexObject = pointer.get(
     schemas,
-    "/applications/espresso/5.2.1/pw.x/control/calculation",
+    "/applications/espresso/5.2.1/pw.x/stdin/control/calculation",
 );
 const regexCalculation = new RegExp(
     regexObject.regex,

data/schemas.json

@@ -1 +1 @@
-{"applications":{"espresso":{"5.2.1":{"pw.x":{"_fingerprints":[{"regex":"^&control","flags":["g","i"],"isRequired":true},{"regex":"^&electrons","flags":["g","i"],"isRequired":true}],"control":{"_format":{"namelist":{"regex":"(\\$|&){{BLOCK_NAME}}\\n(?:\\s+[A-Za-z_]+\\s*=\\s*(?:['\"].*?['\"]|[^\\/\\n]+)(?:\\n\\s+[A-Za-z_]+\\s*=\\s*(?:['\"].*?['\"]|[^\\/\\n]+))*)?\\s*\\/","flags":["g","m"],"params":{"BLOCK_NAME":["CONTROL","ELECTRONS","IONS","CELL","SYSTEM"]}}},"calculation":{"regex":"calculation\\s*=\\s*'([^']+)'","flags":["g","m","i"]},"title":{"regex":"title\\s*=\\s*'([^']+)'","flags":["g","m","i"]},"restart_mode":{"regex":"restart_mode\\s*=\\s*'([^']+)'","flags":["g","m","i"]}}}},"7.1":{"pw.x":{"_fingerprints":[{"regex":"^&control","flags":["g","i"],"isRequired":true},{"regex":"^&electrons","flags":["g","i"],"isRequired":true}],"control":{"_format":{"namelist":{"regex":"(\\$|&){{BLOCK_NAME}}\\n(?:\\s+[A-Za-z_]+\\s*=\\s*(?:['\"].*?['\"]|[^\\/\\n]+)(?:\\n\\s+[A-Za-z_]+\\s*=\\s*(?:['\"].*?['\"]|[^\\/\\n]+))*)?\\s*\\/","flags":["g","m"],"params":{"BLOCK_NAME":["CONTROL","ELECTRONS","IONS","CELL","SYSTEM"]}}},"calculation":{"regex":"...","flags":["g","m","i"]}}}}}}}
+{"applications":{"espresso":{"5.2.1":{"pw.x":{"stdin":{"_fingerprints":[{"regex":"^&control","flags":["g","i"],"isRequired":true},{"regex":"^&electrons","flags":["g","i"],"isRequired":true}],"control":{"_format":{"regex":"(\\$|&)(CONTROL)\\s*\\n(?:(?:\\s*(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))|\\s*(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+)))\\s*,?\\s*)*\\s*\\/","flags":["g","i","m"],"params":{"BLOCK_NAME":["CONTROL"]}},"calculation":{"regex":"calculation\\s*=\\s*'([^']+)'","flags":["g","m","i"]},"title":{"regex":"title\\s*=\\s*'([^']+)'","flags":["g","m","i"]},"restart_mode":{"regex":"restart_mode\\s*=\\s*'([^']+)'","flags":["g","m","i"]}},"system":{"_format":{"regex":"(\\$|&)(SYSTEM)\\s*\\n(?:(?:\\s*(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))|\\s*(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+)))\\s*,?\\s*)*\\s*\\/","flags":["g","i","m"],"params":{"BLOCK_NAME":["SYSTEM"]}}},"electrons":{"_format":{"regex":"(\\$|&)(ELECTRONS)\\s*\\n(?:(?:\\s*(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))|\\s*(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+)))\\s*,?\\s*)*\\s*\\/","flags":["g","i","m"],"params":{"BLOCK_NAME":["ELECTRONS"]}}},"cell_parameters_card":{"regex":"CELL_PARAMETERS\\s*[{(]?\\s*(alat|bohr|angstrom)?\\s*[)}]?\\s*\\n((?:[ \\t]*(?P<x>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<y>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<z>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]*\\n?){3})","flags":["i"],"params":{"UNIT":["alat","bohr","angstrom"]}},"atomic_positions_card":{"regex":"ATOMIC_POSITIONS\\s*[{(]?\\s*(alat|bohr|angstrom|crystal|crystal_sg)?\\s*[)}]?\\s*\\n((?:[ \\t]*(?P<symbol>\\w+)[ \\t]+(?P<x>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<y>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<z>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)(?:(?:[ \\t]+[01]){3})?[ \\t]*\\n?)+)","flags":["i"],"params":{"UNIT":["alat","bohr","angstrom","crystal","crystal_sg"]}}}}},"7.1":{"pw.x":{"stdin":{"_fingerprints":[{"regex":"^&control","flags":["g","i"],"isRequired":true},{"regex":"^&electrons","flags":["g","i"],"isRequired":true}],"control":{"_format":{"regex":"(\\$|&)(CONTROL)\\s*\\n(?:(?:\\s*(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))|\\s*(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+)))\\s*,?\\s*)*\\s*\\/","flags":["g","i","m"],"params":{"BLOCK_NAME":["CONTROL"]}},"calculation":{"regex":"calculation\\s*=\\s*'([^']+)'","flags":["g","m","i"]},"title":{"regex":"title\\s*=\\s*'([^']+)'","flags":["g","m","i"]},"restart_mode":{"regex":"restart_mode\\s*=\\s*'([^']+)'","flags":["g","m","i"]}},"system":{"_format":{"regex":"(\\$|&)(SYSTEM)\\s*\\n(?:(?:\\s*(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))|\\s*(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+)))\\s*,?\\s*)*\\s*\\/","flags":["g","i","m"],"params":{"BLOCK_NAME":["SYSTEM"]}}},"electrons":{"_format":{"regex":"(\\$|&)(ELECTRONS)\\s*\\n(?:(?:\\s*(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))|\\s*(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+)))\\s*,?\\s*)*\\s*\\/","flags":["g","i","m"],"params":{"BLOCK_NAME":["ELECTRONS"]}}},"cell_parameters_card":{"regex":"CELL_PARAMETERS\\s*[{(]?\\s*(alat|bohr|angstrom)?\\s*[)}]?\\s*\\n((?:[ \\t]*(?P<x>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<y>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<z>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]*\\n?){3})","flags":["i"],"params":{"UNIT":["alat","bohr","angstrom"]}},"atomic_positions_card":{"regex":"ATOMIC_POSITIONS\\s*[{(]?\\s*(alat|bohr|angstrom|crystal|crystal_sg)?\\s*[)}]?\\s*\\n((?:[ \\t]*(?P<symbol>\\w+)[ \\t]+(?P<x>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<y>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<z>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)(?:(?:[ \\t]+[01]){3})?[ \\t]*\\n?)+)","flags":["i"],"params":{"UNIT":["alat","bohr","angstrom","crystal","crystal_sg"]}}}}},"partials":{"kv_pair":{"regex":"(\\w+)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/=]+))","flags":["g","i","m"]},"kv_pair_with_index":{"regex":"(\\w+)\\s*\\(\\s*(\\d+)\\s*\\)\\s*=\\s*((?:['\"].*?['\"]|[^,\\n/]+))","flags":["g","i","m"]},"cell_parameters_row":{"regex":"[ \\t]*(?P<x>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<y>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<z>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]*\\n?"},"atomic_positions_row":{"regex":"[ \\t]*(?P<symbol>\\w+)[ \\t]+(?P<x>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<y>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)[ \\t]+(?P<z>[-+]?(?:\\d+\\.\\d*|\\.\\d+|\\d+)(?:[eEdD][-+]?\\d+)?)(?:(?:[ \\t]+[01]){3})?[ \\t]*\\n?"}}}}}