Merge branch 'master' into NEW

RagnarB83 · Oct 21, 2024 · 256063a · 256063a
2 parents 648ffb0 + eb5753a
commit 256063a
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diff --git a/.github/workflows/python-app-conda.yml b/.github/workflows/python-app-conda.yml
@@ -14,39 +14,47 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       max-parallel: 5
-
     steps:
-    - uses: actions/checkout@v3
-    - name: Set up Python 3.11
-      uses: actions/setup-python@v3
-      with:
-        python-version: '3.11'
-    - name: Add conda to system path
-      run: |
-        # $CONDA is an environment variable pointing to the root of the miniconda directory
-        echo $CONDA/bin >> $GITHUB_PATH
-        conda --version
-    - name: Change conda version and set channels
-      run: |
-        # RB: Bug in the most recent version (24.1.2)
-        conda install conda=23.11.0 python=3.11
-        conda --version
-        conda config --remove channels defaults
-        conda config --add channels conda-forge
-    - name: Install dependencies
-      run: |
-        conda env update --file environment.yml --name base
-    - name: Check conda env
-      run: |
-        conda list
-    - name: Lint with flake8
-      run: |
-        conda install flake8
-        # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
-        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
-    - name: Test with pytest
-      run: |
-        conda install pytest
-        pytest
+      - uses: actions/checkout@v3
+      - name: Set up Python 3.11
+        uses: actions/setup-python@v3
+        with:
+          python-version: '3.11'
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          miniforge-version: latest
+      - name: Add conda to system path
+        run: |
+          # $CONDA is an environment variable pointing to the root of the miniconda directory
+          echo $CONDA/bin >> $GITHUB_PATH
+          conda --version
+          conda info
+          conda list
+          conda config --show-sources
+          conda config --show
+          printenv | sort
+          conda env update --file environment.yml --name base
+          conda list
+      - name: check stuff
+        run: |
+           which python
+           which conda
+           which mamba
+           which pip
+           echo $PATH
+           which xtb
+      - name: Lint with flake8
+        run: |
+          conda install flake8
+          # stop the build if there are Python syntax errors or undefined names
+          flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+          # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+          flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+      - name: Test with pytest
+        run: |
+          conda install pytest
+          which python
+          pwd
+          ls
+          export PYTHONPATH=/home/runner/work/ash/ash:$PYTHONPATH
+          pytest -v 
diff --git a/environment.yml b/environment.yml
@@ -4,7 +4,7 @@ channels:
   - conda-forge
 #Some basic easy-to-install packages for ASH
 dependencies:
-  - python=3.10
+  - python=3.11
   - pip
   - openmm
   - pdbfixer