diff --git a/.github/workflows/aiida.yml b/.github/workflows/aiida.yml new file mode 100644 index 0000000..2f9692c --- /dev/null +++ b/.github/workflows/aiida.yml @@ -0,0 +1,28 @@ +name: aiida + +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 + 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=$(pwd)/espresso/pseudo + papermill aiida.ipynb aiida-out.ipynb -k "python3" diff --git a/.github/workflows/jobflow.yml b/.github/workflows/jobflow.yml new file mode 100644 index 0000000..dbc5c89 --- /dev/null +++ b/.github/workflows/jobflow.yml @@ -0,0 +1,28 @@ +name: jobflow + +on: + push: + branches: [ main ] + pull_request: + branches: [ main ] + +jobs: + build: + + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v2 + - uses: conda-incubator/setup-miniconda@v2 + with: + auto-update-conda: true + python-version: "3.11" + environment-file: environment.yml + auto-activate-base: false + - name: Tests + shell: bash -l {0} + run: | + pip install -e aiida_qe_basic + conda install -c conda-forge jupyter papermill + export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo + papermill jobflow.ipynb jobflow-out.ipynb -k "python3" diff --git a/.github/workflows/pyiron.yml b/.github/workflows/pyiron.yml new file mode 100644 index 0000000..a7aa9c1 --- /dev/null +++ b/.github/workflows/pyiron.yml @@ -0,0 +1,28 @@ +name: pyiron + +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 + 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 pyiron_base.ipynb pyiron_base-out.ipynb -k "python3"