Update continuous integration environment (#22)

* Update continuous integration environment

* Add badge to readme

.ci_support/environment-pyiron-atomistics-0-6-22.yml

@@ -0,0 +1,9 @@
+channels:
+- conda-forge
+dependencies:
+- jupyter
+- papermill
+- pyiron-data =0.0.30
+- pyiron_atomistics =0.6.22
+- lammps =2024.02.07=*_openmpi_*
+- sphinxdft =3.1

.ci_support/environment-pyiron-atomistics-0-6-23.yml

@@ -0,0 +1,9 @@
+channels:
+- conda-forge
+dependencies:
+- jupyter
+- papermill
+- pyiron-data =0.0.30
+- pyiron_atomistics =0.6.23
+- lammps =2024.02.07=*_openmpi_*
+- sphinxdft =3.1

.github/workflows/pipeline.yml

@@ -0,0 +1,172 @@
+name: Pipeline
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  black:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - uses: psf/black@stable
+      with:
+        options: "--check --diff"
+        src: ./${{ github.event.repository.name }}
+
+  black_fix:  # in most cases pre-commit is faster
+    needs: [black]
+    if: failure()
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }}
+        ref: ${{ github.event.pull_request.head.ref }} # Check out the head of the actual branch, not the PR
+        fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
+    - name: format black
+      uses: psf/black@stable
+      with:
+        options: ""
+        src: "./${{ github.event.repository.name }}"
+    - name: commit
+      run: |
+        git config --local user.email "[email protected]"
+        git config --local user.name "pyiron-runner"
+        git commit -m "Format black" -a
+    - name: push
+      uses: ad-m/github-push-action@master
+      with:
+        github_token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }}
+        branch: ${{ github.event.pull_request.head.ref }}
+
+  minimal:
+    needs: [black]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-mini.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
+  pyiron_atomistics_tests_0_6_20:
+    needs: [black]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-20.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
+  pyiron_atomistics_tests_0_6_21:
+    needs: [black]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-21.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
+
+  pyiron_atomistics_tests_0_6_22:
+    needs: [black]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-22.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
+  pyiron_atomistics_tests_0_6_23:
+    needs: [black]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-23.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests
+
+  autobot:
+    needs: [minimal, pyiron_atomistics_tests_0_6_23, pyiron_atomistics_tests_0_6_22, pyiron_atomistics_tests_0_6_21, pyiron_atomistics_tests_0_6_20]
+    permissions:
+      contents: write
+      pull-requests: write
+    runs-on: ubuntu-latest
+    if: (github.event.pull_request.user.login == 'dependabot[bot]' || github.event.pull_request.user.login == 'pre-commit-ci[bot]')
+    steps:
+      - name: Enable auto-merge for bot PRs
+        run: gh pr merge --auto --squash "$PR_URL"
+        env:
+          PR_URL: ${{github.event.pull_request.html_url}}
+          GH_TOKEN: ${{secrets.GITHUB_TOKEN}}

README.md

@@ -1,4 +1,6 @@
 # Dataclasses for pyiron
+[![Pipeline](https://github.com/pyiron/pyiron_dataclasses/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/pyiron_dataclasses/actions/workflows/pipeline.yml)
+
 The `pyiron_dataclasses` module provides a series of [dataclasses](https://docs.python.org/3/library/dataclasses.html) 
 for the `pyiron` workflow framework. It can load HDF5 files created by `pyiron_atomistics` and read the content stored 
 in those files, without depending on `pyiron_atomistics`. Furthermore, it is not fixed to a single version of