Merge pull request #52 from materialdigital/main

Merge main

.github/workflows/aiida.yml

@@ -4,16 +4,15 @@ on:
   push:
     branches: [ main ]
   pull_request:
-    branches: [ main ]
 
 jobs:
   build:
 
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
         python-version: "3.11"

.github/workflows/basic.yml

@@ -0,0 +1,27 @@
+name: basic
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        auto-update-conda: true
+        python-version: "3.11"
+        environment-file: environment.yml
+        auto-activate-base: false
+    - name: Tests
+      shell: bash -l {0}
+      run: |
+        pip install -e aiida_qe_basic
+        conda install -c conda-forge jupyter papermill
+        export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+        papermill basic.ipynb basic-out.ipynb -k "python3"

.github/workflows/book.yml

@@ -2,14 +2,13 @@ name: Jupyterbook
 
 on:
   pull_request:
-    branches: [ main ]
 
 jobs:
   build:
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
         python-version: "3.11"

.github/workflows/delpoy.yml

@@ -8,8 +8,8 @@ jobs:
   build:
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
         python-version: "3.11"

.github/workflows/jobflow.yml

@@ -4,16 +4,15 @@ on:
   push:
     branches: [ main ]
   pull_request:
-    branches: [ main ]
 
 jobs:
   build:
 
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
         python-version: "3.11"

.github/workflows/pyiron.yml

@@ -4,16 +4,15 @@ on:
   push:
     branches: [ main ]
   pull_request:
-    branches: [ main ]
 
 jobs:
   build:
 
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
       with:
         auto-update-conda: true
         python-version: "3.11"

environment.yml

@@ -2,7 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - python=3.11
-- pyiron_base=0.9.11
+- pyiron_base=0.10.6
 - qe=7.2
 - qe-tools=2.0.0
 - ase=3.23.0