From daa2a2aa7f602e2423debc539883f8874690e924 Mon Sep 17 00:00:00 2001
From: Jan Janssen <janssen@mpie.de>
Date: Thu, 22 Aug 2024 08:48:43 +0200
Subject: [PATCH] initial commit

---
 .github/workflows/atomistic_notebooks.yml | 44 ++++++++++++++++
 .github/workflows/atomistic_unittest.yml  | 63 +++++++++++++++++++++++
 2 files changed, 107 insertions(+)
 create mode 100644 .github/workflows/atomistic_notebooks.yml
 create mode 100644 .github/workflows/atomistic_unittest.yml

diff --git a/.github/workflows/atomistic_notebooks.yml b/.github/workflows/atomistic_notebooks.yml
new file mode 100644
index 0000000..7ce5947
--- /dev/null
+++ b/.github/workflows/atomistic_notebooks.yml
@@ -0,0 +1,44 @@
+name: Compatibility with pyiron_atomistics Notebooks
+
+on:
+  push:
+    branches: [ main ]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Merge environment
+      run: |
+        git clone https://github.com/pyiron/pyiron_base
+        cd pyiron_base
+        git checkout server  # insert your branch here 
+        cd ..
+        git clone https://github.com/pyiron/pyiron_atomistics
+        cd pyiron_atomistics
+        git checkout dependabot/pip/pyiron-base-0.10.0  # insert your branch here
+        cd ..
+        cp pyiron_atomistics/.ci_support/environment.yml environment.yml
+        tail --lines=+4 pyiron_atomistics/.ci_support/environment-notebooks.yml >> environment.yml
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-variant: Mambaforge
+        channels: conda-forge
+        channel-priority: strict
+        activate-environment: my-env
+        environment-file: environment.yml
+        use-mamba: true
+    - name: Tests
+      shell: bash -l {0}
+      timeout-minutes: 30
+      run: |
+        pip install versioneer[toml]==0.29
+        cd pyiron_atomistics
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_base
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_atomistics
+        ./.ci_support/build_notebooks.sh
diff --git a/.github/workflows/atomistic_unittest.yml b/.github/workflows/atomistic_unittest.yml
new file mode 100644
index 0000000..ebb21fe
--- /dev/null
+++ b/.github/workflows/atomistic_unittest.yml
@@ -0,0 +1,63 @@
+# This workflow is used to check the compatibility with the pyiron_atomistics
+
+name: Compatibility with pyiron_atomistics
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    types: [labeled, opened, synchronize, reopened]
+
+jobs:
+  build:
+    if: |
+      github.event_name == 'push' ||
+      ( github.event_name == 'pull_request'  && contains(github.event.pull_request.labels.*.name, 'integration' ))
+    
+    runs-on: ${{ matrix.operating-system }}
+    strategy:
+      matrix:
+        include:
+          - operating-system: macos-latest
+            python-version: '3.12'
+
+          - operating-system: windows-latest
+            python-version: '3.12'
+
+          - operating-system: ubuntu-latest
+            python-version: '3.12'
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Merge environment
+      run: |
+        git clone https://github.com/pyiron/pyiron_base
+        cd pyiron_base
+        git checkout server  # insert your branch here 
+        cd ..
+        git clone https://github.com/pyiron/pyiron_atomistics
+        cd pyiron_atomistics
+        git checkout dependabot/pip/pyiron-base-0.10.0  # insert your branch here
+        cd ..
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: ${{ matrix.python-version }}
+        miniforge-variant: Mambaforge
+        channels: conda-forge
+        channel-priority: strict
+        activate-environment: my-env
+        environment-file: pyiron_atomistics/.ci_support/environment.yml
+        use-mamba: true
+    - name: Tests
+      shell: bash -l {0}
+      timeout-minutes: 30
+      run: |
+        pip install versioneer[toml]==0.29
+        cd pyiron_atomistics
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_base
+        pip install . --no-deps --no-build-isolation
+        cd ../pyiron_atomistics
+        python .ci_support/pyironconfig.py
+        python -m unittest discover tests/