Update CI to set minimum python version properly (#137)

* update CI to set minimum python version properly
MDAnalysis · Mar 17, 2024 · 89ae291 · 89ae291
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diff --git a/.github/workflows/gh-ci-cron.yaml b/.github/workflows/gh-ci-cron.yaml
@@ -24,34 +24,44 @@ jobs:
     outputs:
       matrix: ${{ steps.get-mdakits.outputs.matrix }}
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
       - id: get-python
-        uses: actions/setup-python@v3
+        uses: actions/setup-python@v4
         with:
-          python-version: 3.9
+          python-version: "3.12"
 
       - id: get-mdakits
         run: |
           mdakit=$(python utils/get_dir_matrix.py)
           echo "matrix=${mdakit}" >> $GITHUB_OUTPUT
 
+  env_config:
+    runs-on: ubuntu-latest
+    outputs:
+      python-stable: ${{ steps.get-compatible-python.outputs.stable-python }}
+      python-min: ${{ steps.get-compatible-python.outputs.oldest-pythons }}
+
+    steps:
+      - uses: actions/setup-python@v4
+        with:
+          python-version: "3.12"
+
+      - id: get-compatible-python
+        uses: MDAnalysis/mdanalysis-compatible-python@main
+        with:
+          release: "develop"
+
   mdakit-ci:
-    needs: gen_matrix
+    needs: [gen_matrix, env_config]
     runs-on: ubuntu-22.04
     strategy:
       fail-fast: false
       matrix:
         mdakit: ${{fromJSON(needs.gen_matrix.outputs.matrix)}}
         jobstep: ['latest', 'develop']
     steps:
-      - uses: actions/checkout@v3
-
-      - id: prev-python-ver
-        name: prev-python-ver
-        uses: MDAnalysis/get-latest-python-version@main
-        with:
-          last-n-minor-release: 1
+      - uses: actions/checkout@v4
 
       - id: get-base-python-deps
         name: get-base-python-deps
@@ -60,10 +70,11 @@ jobs:
 
       - id: check-set-python-bounds
         name: check-set-python-bounds
-        continue-on-error: true
+        continue-on-error: false
         run: |
-          basepy=${{steps.prev-python-ver.outputs.python-version}}
-          pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${basepy})
+          maxpy=${{needs.env_config.outputs.python-stable}}
+          minpy=${{needs.env_config.outputs.python-min}}
+          pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${maxpy} --minpyver ${minpy})
           echo "PYVER=${pyver}" >> $GITHUB_ENV
           
       - id: install-conda-env
@@ -159,9 +170,9 @@ jobs:
       packages: none
       issues: write
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
-      - uses: actions/download-artifact@v3
+      - uses: actions/download-artifact@v4
         with:
           path: json-statuses/
 
@@ -191,7 +202,7 @@ jobs:
     needs: process_results
     runs-on: ubuntu-22.04
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: setup_micromamba
         uses: mamba-org/setup-micromamba@v1
         with:

diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml
@@ -20,10 +20,10 @@ jobs:
     outputs:
       matrix: ${{ steps.get-changed-mdakits.outputs.matrix }}
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
       - id: get-python
-        uses: actions/setup-python@v3
+        uses: actions/setup-python@v4
         with:
           python-version: 3.9
 
@@ -40,22 +40,31 @@ jobs:
           echo ${mdakit}
           echo "matrix=${mdakit}" >> $GITHUB_OUTPUT
 
+  env_config:
+    runs-on: ubuntu-latest
+    outputs:
+      python-stable: ${{ steps.get-compatible-python.outputs.stable-python }}
+      python-min: ${{ steps.get-compatible-python.outputs.oldest-pythons }}
+    steps:
+      - uses: actions/setup-python@v4
+        with:
+          python-version: "3.12"
+
+      - id: get-compatible-python
+        uses: MDAnalysis/mdanalysis-compatible-python@main
+        with:
+          release: "develop"
+
   mdakit-ci:
-    needs: gen_matrix
+    needs: [gen_matrix, env_config]
     runs-on: ubuntu-22.04
     strategy:
       fail-fast: false
       matrix:
         mdakit: ${{fromJSON(needs.gen_matrix.outputs.matrix)}}
         jobstep: ['latest', 'develop']
     steps:
-      - uses: actions/checkout@v3
-
-      - id: prev-python-ver
-        name: prev-python-ver
-        uses: MDAnalysis/get-latest-python-version@main
-        with:
-          last-n-minor-release: 1
+      - uses: actions/checkout@v4
 
       - id: get-base-python-deps
         name: get-base-python-deps
@@ -66,8 +75,9 @@ jobs:
         name: check-set-python-bounds
         continue-on-error: false
         run: |
-          basepy=${{steps.prev-python-ver.outputs.python-version}}
-          pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${basepy})
+          maxpy=${{needs.env_config.outputs.python-stable}}
+          minpy=${{needs.env_config.outputs.python-min}}
+          pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${maxpy} --minpyver ${minpy})
           echo "PYVER=${pyver}" >> $GITHUB_ENV
           
       - id: install-conda-env

diff --git a/mdakits/hole2-mdakit/metadata.yaml → mdakits/mdahole2/metadata.yaml b/mdakits/hole2-mdakit/metadata.yaml → mdakits/mdahole2/metadata.yaml
@@ -1,7 +1,7 @@
 ## Required entries
-project_name: hole2-mdakit
+project_name: mdahole2
 authors:
-  - https://github.com/MDAnalysis/hole2-mdakit/blob/main/AUTHORS.md
+  - https://github.com/MDAnalysis/mdahole2/blob/main/AUTHORS.md
 maintainers:
   - lilyminium
 description:
@@ -12,18 +12,18 @@ keywords:
   - transporters
   - HOLE
 license: GPL-3.0
-project_home: https://github.com/MDAnalysis/hole2-mdakit
-documentation_home: https://www.mdanalysis.org/hole2-mdakit/
+project_home: https://github.com/MDAnalysis/mdahole2
+documentation_home: https://www.mdanalysis.org/mdahole2/
 documentation_type: API
 
 ## Optional entries
 install:
   - mamba install hole2 -c conda-forge
-  - pip install git+https://github.com/MDAnalysis/hole2-mdakit@main
+  - pip install git+https://github.com/MDAnalysis/mdahole2@main
 src_install:
-  - git clone https://github.com/MDAnalysis/hole2-mdakit.git
+  - git clone https://github.com/MDAnalysis/mdahole2.git
   - mamba install hole2 -c conda-forge
-  - cd hole2-mdakit && pip install . && cd ..
+  - cd mdahole2 && pip install . && cd ..
 python_requires: ">=3.9"
 mdanalysis_requires: ">=2.0.0"
 test_dependencies:

diff --git a/mdakits/hole2-mdakit/status.yaml → mdakits/mdahole2/status.yaml b/mdakits/hole2-mdakit/status.yaml → mdakits/mdahole2/status.yaml