Merge pull request #36 from Exabyte-io/feat/SOF-7108

SOF-7108: support GBRV PBESol pseudopotentials in QE
Exabyte-io · Nov 22, 2023 · e7ca0b3 · e7ca0b3
2 parents cc9c4ac + bc5be6a
commit e7ca0b3
Show file tree

Hide file tree

Showing 5 changed files with 76 additions and 65 deletions.
diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml
@@ -12,10 +12,10 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -25,20 +25,21 @@ jobs:
         uses: ./actions/yaml/lint
         with:
           python-version: 3.8
+          targets: ./assets
 
   run-js-tests:
     runs-on: ubuntu-latest
     if: github.repository != 'Exabyte-io/template-definitions'
     strategy:
       matrix:
-        node-version: [12.x, 14.x, 16.x]
+        node-version: [12.x, 14.x, 16.x, 18.x]
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -56,10 +57,10 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}

diff --git a/assets/models/gga.yml b/assets/models/gga.yml
@@ -4,6 +4,7 @@ ggaConfigs: !combine
     template: 'DFT {{categories.subtype | upper }} {{ parameters.functional }}{{ "-" + parameters.dispersionCorrection if parameters.dispersionCorrection }}{{ "+" + parameters.hubbardType if parameters.hubbardType}}{{ " (SOC)" if parameters.spinOrbitCoupling }}{{ " (" + parameters.spinPolarization + ")" if parameters.spinPolarization }}'
     substitutions:
       pbe: PBE
+      pbesol: PBESOL
       dft-d3: D3
       u: U
   forEach:

diff --git a/package-lock.json b/package-lock.json
diff --git a/package.json b/package.json
@@ -48,7 +48,7 @@
         "underscore.string": "^3.3.4"
     },
     "devDependencies": {
-        "@exabyte-io/code.js": "2023.9.14-1",
+        "@exabyte-io/code.js": "2023.11.22-0",
         "@exabyte-io/eslint-config": "^2022.11.17-0",
         "@exabyte-io/made.js": "2022.6.15-0",
         "chai": "^4.3.4",