Merge pull request #42 from Exabyte-io/chore/SOF-6955-1

chore: set norm-conserving pseudo as default

Author: azech-hqs

assets/subworkflows/espresso/band_gap_hse_dos.yml

@@ -4,8 +4,17 @@ application:
     version: "6.3"
 model:
     name: DFTModel
+    config:
+        type: dft
+        subtype: hybrid
+        functional:
+          name: hse06
+          slug: hse06
 method:
     name: PseudopotentialMethod
+    config:
+      type: pseudopotential
+      subtype: us
 units:
 -   config:
         execName: pw.x

assets/subworkflows/espresso/band_structure_hse.yml

@@ -4,10 +4,19 @@ name: Band Structure - HSE
 application:
     name: espresso
     version: 5.4.0
-method:
-    name: PseudopotentialMethod
 model:
     name: DFTModel
+    config:
+        type: dft
+        subtype: hybrid
+        functional:
+          name: hse06
+          slug: hse06
+method:
+    name: PseudopotentialMethod
+    config:
+      type: pseudopotential
+      subtype: us
 units:
 -   config:
         execName: pw.x

assets/subworkflows/espresso/dielectric_tensor.yml

@@ -2,6 +2,10 @@ application:
     name: espresso
     version: '6.3'
 method:
+    config:
+        data: {}
+        subtype: nc
+        type: pseudopotential
     name: PseudopotentialMethod
 model:
     name: DFTModel

package-lock.json

@@ -52,7 +52,7 @@
         "@exabyte-io/eslint-config": "^2022.11.17-0",
         "@exabyte-io/ide.js": "2022.7.28-1",
         "@exabyte-io/made.js": "2023.3.8-0",
-        "@exabyte-io/mode.js": "2022.10.11-0",
+        "@exabyte-io/mode.js": "2023.9.19-0",
         "chai": "^4.3.4",
         "eslint": "7.32.0",
         "eslint-config-airbnb": "19.0.2",