Merge branch 'main' into redirect-faq

openforcefield · Oct 2, 2024 · 02a8fc4 · 02a8fc4
2 parents 028e4ff + fd7b8b0
commit 02a8fc4
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diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -76,6 +76,7 @@ jobs:
       - name: Install environment with ${{ env.JOBNAME }}
         uses: mamba-org/setup-micromamba@v1
         with:
+          micromamba-version: '1.5.10-0'
           environment-file: devtools/conda-envs/${{ env.ENVFILE }}.yaml
           create-args: >-
             python=${{ matrix.python-version }}

diff --git a/.github/workflows/beta_rc.yaml b/.github/workflows/beta_rc.yaml
@@ -34,11 +34,14 @@ jobs:
       - name: Install environment with ${{ env.JOBNAME }}
         uses: mamba-org/setup-micromamba@v1
         with:
+          micromamba-version: '1.5.10-0'
           environment-file: devtools/conda-envs/test_env.yaml
           condarc: |
             channels:
               - conda-forge/label/openmm_rc
               - conda-forge/label/mdtraj_rc
+              - conda-forge/label/openff-toolkit_rc
+              - conda-forge/label/openff-interchange_rc
               - openeye/label/rc
               - openeye
               - conda-forge

diff --git a/.github/workflows/conda.yml b/.github/workflows/conda.yml
@@ -38,13 +38,15 @@ jobs:
         uses: mamba-org/setup-micromamba@v1
         if: ${{ matrix.openeye == 'false' }}
         with:
+          micromamba-version: '1.5.10-0'
           environment-file: devtools/conda-envs/conda.yaml
           create-args: >-
             python=${{ matrix.python-version }}
       - name: Install from conda with OpenEye
         uses: mamba-org/setup-micromamba@v1
         if: ${{ matrix.openeye == 'true' }}
         with:
+          micromamba-version: '1.5.10-0'
           environment-file: devtools/conda-envs/conda_oe.yaml
           create-args: >-
             python=${{ matrix.python-version }}

diff --git a/.github/workflows/examples.yml b/.github/workflows/examples.yml
@@ -62,6 +62,7 @@ jobs:
       - name: Install conda environment with ${{ env.ENVFILE }}
         uses: mamba-org/setup-micromamba@v1
         with:
+          micromamba-version: '1.5.10-0'
           environment-file: devtools/conda-envs/${{env.ENVFILE}}-examples.yaml
           create-args: >-
             python=${{ matrix.python-version }}

diff --git a/.github/workflows/installer.yml b/.github/workflows/installer.yml
@@ -20,95 +20,92 @@ jobs:
       PYVER: ${{ matrix.python-version }}
 
     steps:
-      - uses: actions/checkout@v4
-
-      - name: Install conda environment
-        uses: mamba-org/setup-micromamba@v1
-        with:
-          environment-file: devtools/conda-envs/installer.yaml
-          create-args: >-
-            python=${{ matrix.python-version }}
-          # default - will pull down 2.0 which we don't want!
-          # micromamba-version: latest
-          # pin to latest 1.x release
-          micromamba-version: "1.5.10-0"
-
-      - name: Additional info about the build
-        shell: bash
-        run: |
-          uname -a
-          df -h
-          ulimit -a
-
-      - name: Environment Information
-        shell: bash -l {0}
-        run: |
-          conda info
-          conda list
-
-      - name: Prepare and run the constructor
-        shell: bash -l {0}
-        run: |
-          #cd ..
-
-          # Find the tag of the last release (excluding RCs)
-          # TODO: Make this a variable that can be passed through from trigger and/or allow RC
-          export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
-
-          echo $LATEST_TAG
-
-          git clone https://github.com/openforcefield/toolkit-installer-constructor
-          cd toolkit-installer-constructor
-
-          python ../devtools/scripts/build_cookiecutter_json.py $LATEST_TAG $PYVER $CI_OS
-          cp new_cookiecutter.json cookiecutter/cookiecutter.json
-
-          cat new_cookiecutter.json
-
-          python run.py
-
-          pwd
-          ls
-          ls build
-
-      - name: Upload installer as artifact
-        uses: actions/upload-artifact@v4
-        with:
-          name: ${{ matrix.os }}_py${{ matrix.python-version }}.sh
-          path: toolkit-installer-constructor/build/openff-toolkit*/openff-toolkit*.sh
-
-      - name: Install from installer
-        shell: bash -l {0}
-        run: |
-          #cd ..
-          pwd
-          ls
-          ls toolkit-installer-constructor
-          ls toolkit-installer-constructor/build
-          ls toolkit-installer-constructor/build/openff-toolkit-*/
-
-          mkdir scratch
-          cd scratch
-          echo $HOME/constructor_install/ | bash ../toolkit-installer-constructor/build/openff-toolkit-*/openff-toolkit-*.sh
-
-          conda activate $HOME/constructor_install/
-          conda info
-          conda list
-
-          export FOUND_VER=$(python -c "import openff.toolkit; print(openff.toolkit.__version__)")
-          export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -v "rc" | tail -1 | sed 's/refs\/tags\///')
-
-          echo $LATEST_TAG
-          echo $FOUND_VER
-
-          if [[ $LATEST_TAG != $FOUND_VER ]];
-            then echo "Version mismatch"
-            exit 1
-          fi
-
-          PYTEST_ARGS=" -r fE --tb=short"
-          PYTEST_ARGS+=" --ignore=openff/toolkit/_tests/test_links.py"
-
-          # This should work if run directly at release time, but a safer approach would be
-          # to `git checkout` the corresponding tag of the release, see PR #577
-          pytest $PYTEST_ARGS ../
+    - uses: actions/checkout@v4
+
+    - name: Install conda environment
+      uses: mamba-org/setup-micromamba@v1
+      with:
+        micromamba-version: '1.5.10-0'
+        environment-file: devtools/conda-envs/installer.yaml
+        create-args: >-
+          python=${{ matrix.python-version }}
+
+    - name: Additional info about the build
+      shell: bash
+      run: |
+        uname -a
+        df -h
+        ulimit -a
+
+    - name: Environment Information
+      shell: bash -l {0}
+      run: |
+        conda info
+        conda list
+
+    - name: Prepare and run the constructor
+      shell: bash -l {0}
+      run: |
+        #cd ..
+
+        # Find the tag of the last release (excluding RCs)
+        # TODO: Make this a variable that can be passed through from trigger and/or allow RC
+        export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
+
+        echo $LATEST_TAG
+
+        git clone https://github.com/openforcefield/toolkit-installer-constructor
+        cd toolkit-installer-constructor
+
+        python ../devtools/scripts/build_cookiecutter_json.py $LATEST_TAG $PYVER $CI_OS
+        cp new_cookiecutter.json cookiecutter/cookiecutter.json
+
+        cat new_cookiecutter.json
+
+        python run.py
+
+        pwd
+        ls
+        ls build
+
+    - name: Upload installer as artifact
+      uses: actions/upload-artifact@v4
+      with:
+        name: ${{ matrix.os }}_py${{ matrix.python-version }}.sh
+        path: toolkit-installer-constructor/build/openff-toolkit*/openff-toolkit*.sh
+
+    - name: Install from installer
+      shell: bash -l {0}
+      run: |
+        #cd ..
+        pwd
+        ls
+        ls toolkit-installer-constructor
+        ls toolkit-installer-constructor/build
+        ls toolkit-installer-constructor/build/openff-toolkit-*/
+
+        mkdir scratch
+        cd scratch
+        echo $HOME/constructor_install/ | bash ../toolkit-installer-constructor/build/openff-toolkit-*/openff-toolkit-*.sh
+
+        conda activate $HOME/constructor_install/
+        conda info
+        conda list
+
+        export FOUND_VER=$(python -c "import openff.toolkit; print(openff.toolkit.__version__)")
+        export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-toolkit.git | cut -f2 | grep -v "rc" | tail -1 | sed 's/refs\/tags\///')
+
+        echo $LATEST_TAG
+        echo $FOUND_VER
+
+        if [[ $LATEST_TAG != $FOUND_VER ]];
+          then echo "Version mismatch"
+          exit 1
+        fi
+
+        PYTEST_ARGS=" -r fE --tb=short"
+        PYTEST_ARGS+=" --ignore=openff/toolkit/_tests/test_links.py"
+
+        # This should work if run directly at release time, but a safer approach would be
+        # to `git checkout` the corresponding tag of the release, see PR #577
+        pytest $PYTEST_ARGS ../