Add action and CI

.github/actions/check-mdanalysis-install/action.yaml

@@ -0,0 +1,47 @@
+name: Install and check
+description: Install MDAnalysis and check it's installed
+inputs:
+  install-version:
+    description: Input version to install
+    required: true
+    default: latest
+  include-tests:
+    description: Whether to install MDAnalysisTests
+    required: true
+    default: false
+  installer:
+    description: pip, conda, or mamba
+    required: true
+    default: pip
+  shell:
+    description: shell to use
+    required: true
+    default: bash
+outputs:
+  installed-version:
+    description: Installed MDAnalysis version
+    value: "${{ steps.print-version.outputs.installed-version }}"
+
+
+runs:
+  using: "composite"
+  steps:
+    - name: run
+      uses: ./
+      with:
+        version: ${{ inputs.install-version }}
+        install-tests: ${{ inputs.include-tests }}
+        installer: ${{ inputs.installer }}
+        shell: ${{ inputs.shell }}
+
+    - name: Check version
+      shell: python
+      run:
+        import MDAnalysis
+        assert MDAnalysis.__version__ == ${{ inputs.expected-version }}
+
+    - name: Check MDAnalysisTests
+      if: ${{ matrix.include-tests }}
+      shell: python
+      run:
+        from MDAnalysis.tests.datafiles import PDB

.github/workflows/gh-ci.yaml

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+name: CI
+on:
+  push:
+    branches:
+      - main
+    paths-ignore:
+      - '**.md'
+  pull_request:
+    paths-ignore:
+      - '**.md'
+
+defaults:
+  run:
+    shell: bash
+
+jobs:
+  main-tests:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest]
+        last-n-minor-python-release: [2, 1, 0]
+        installer: ["pip", "mamba"]
+        include-tests: [true, false]
+        mdanalysis-version:
+          - install-version: develop
+            expected-version: "2.3.0-dev0"
+          - install-version: latest
+            expected-version: "2.2.0"
+          - install-version: "2.1.0"
+            expected-version: "2.1.0"
+
+
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Set up environment
+      run: |
+        if [[ ${{ matrix.installer }} == 'pip' ]] ; then
+          USE_SHELL="bash"
+        else
+          USE_SHELL="bash -l {0}"
+        fi
+
+        echo "USE_SHELL=${USE_SHELL}" >> $GITHUB_ENV
+
+
+    - id: get-python-version
+      uses: MDAnalysis/get-latest-python-version@main
+      with:
+        last-n-minor-release: ${{ matrix.last-n-minor-python-release }}
+
+    - name: Install conda Python ${{ steps.get-python-version.outputs.python-version }}
+      if: ${{ matrix.installer == 'conda' }} || ${{ matrix.installer == 'mamba' }}
+      uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: ${{ steps.get-python-version.outputs.python-version }}
+        add-pip-as-python-dependency: true
+        architecture: x64
+        mamba-version: "*"
+        channels: conda-forge, defaults
+        auto-update-conda: true
+        show-channel-urls: true
+
+    - name: Setup Python ${{ steps.get-python-version.outputs.python-version }}
+      if: ${{ matrix.installer == 'pip' }}
+      uses: actions/setup-python@v3
+      with:
+        python-version: ${{ steps.get-python-version.outputs.python-version }}
+
+    - name: Check
+      uses: ./.github/actions/check-mdanalysis-install
+      with:
+        install-version: ${{ matrix.mdanalysis-version['install-version'] }}
+        include-tests: ${{ matrix.include-tests }}
+        installer: ${{ matrix.installer }}
+        shell: ${{ env.USE_SHELL }}

action.yaml

@@ -0,0 +1,117 @@
+name: Install MDAnalysis
+description: Install MDAnalysis
+inputs:
+  version:
+    description: >
+      Version of MDAnalysis to install.
+      Can be a specified version (e.g. 2.0.0),
+      "develop", or "latest".
+    required: true
+    default: latest
+  install-tests:
+    description: Whether to install MDAnalysisTests
+    required: true
+    default: false
+  installer:
+    description: >
+      Installer to use.
+      Must be one of pip, conda, or mamba.
+    required: true
+    default: pip
+  shell:
+    description: >
+      Which shell to use.
+      If you have a conda environment, you should
+      use `bash -l {0}`.
+      If you are using pip, you should use `bash`,
+      as `bash -l {0}` can fail on Mac runners.
+    required: true
+    default: bash
+outputs:
+  installed-version:
+    description: Installed MDAnalysis version
+    value: "${{ steps.print-version.outputs.installed-version }}"
+
+
+runs:
+  using: "composite"
+  steps:
+    - name: Uninstall pre-existing versions
+      shell: ${{ inputs.shell }}
+      run: |
+        # uninstall tests even if not reinstalling,
+        # as versions can clash
+        python -m pip uninstall -y MDAnalysis MDAnalysisTests
+
+    - name: Set installer
+      id: setup-installer
+      shell: ${{ inputs.shell }}
+      run: |
+        case ${{ inputs.installer }} in
+            pip|conda|mamba) true ;;
+            *)
+              printf "${{ inputs.installer }} is not a valid installer; must be one of pip, conda, mamba"
+              exit 1
+              ;;
+        esac
+
+        INSTALLER="${{ inputs.installer }}"
+        if [[ ${{ inputs.version }} == "develop" ]] ; then
+          INSTALLER="pip"
+        fi
+
+        echo "::set-output name=installer::$(echo $INSTALLER)"
+
+
+    - name: Setup install lines
+      id: setup-install-line
+      shell: ${{ inputs.shell }}
+      run: |
+        if [[ "${{ inputs.version }}" == "latest" ]] ; then
+          _PACKAGE_SUFFIX=""
+        else
+          _PACKAGE_SUFFIX="==${{ inputs.version }}"
+        fi
+
+        _INSTALL_LINE="MDAnalysis${_PACKAGE_SUFFIX}"
+        if [[ "${{ inputs.install-tests }}" == "true" ]] ; then
+          _INSTALL_LINE="${_INSTALL_LINE} MDAnalysisTests${_PACKAGE_SUFFIX}"
+        fi
+
+        # special case develop
+        if [[ "${{ inputs.version }}" == "develop" ]] ; then
+          _INSTALL_LINE="'git+https://github.com/MDAnalysis/mdanalysis@develop#egg=MDAnalysis&subdirectory=package'"
+          if [[ "${{ inputs.install-tests }}" == "true" ]] ; then
+            _INSTALL_LINE="${_INSTALL_LINE} 'git+https://github.com/MDAnalysis/mdanalysis@develop#egg=MDAnalysisTests&subdirectory=testsuite'"
+          fi
+        fi
+
+        echo "Install line: ${_INSTALL_LINE}"
+        echo "::set-output name=install-line::$(echo $_INSTALL_LINE)"
+
+    - name: Install with conda
+      if: steps.setup-installer.outputs.installer != 'pip'
+      shell: ${{ inputs.shell }}
+      run: |
+        ${{ inputs.installer }} install -y -c conda-forge ${{ steps.setup-install-line.outputs.install-line }}
+
+        if [[ ${{ inputs.version }} == "latest" ]] ; then
+          ${{ inputs.installer }} update -y -c conda-forge ${{ steps.setup-install-line.outputs.install-line }}
+        fi
+
+    - name: Install with pip
+      if: steps.setup-installer.outputs.installer == 'pip'
+      shell: ${{ inputs.shell }}
+      run: |
+        python -m pip install ${{ steps.setup-install-line.outputs.install-line }}
+
+        if [[ ${{ inputs.version }} == "latest" ]] ; then
+          python -m pip upgrade ${{ steps.setup-install-line.outputs.install-line }}
+        fi
+
+    - name: Get final version
+      id: print-version
+      shell: ${{ inputs.shell }}
+      run: |
+        pyver=$(python -c 'import MDAnalysis; print(MDAnalysis.__version__)')
+        echo "::set-output name=installed-version::$(echo $pyver)"