Update ci_chemistry_madness.yml

Author: kottmanj

.github/workflows/ci_chemistry_madness.yml

@@ -1,81 +1,81 @@
-# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
-# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
+# # This workflow will install Python dependencies, run tests and lint with a variety of Python versions
+# # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
 
-# put to sleep, need to update docker container
+# # put to sleep, need to update docker container
 
-name: Test-Madness
+# name: Test-Madness
 
-on:
-  push:
-    branches: [ ]
-  pull_request:
-    branches: [ ]
+# on:
+#   push:
+#     branches: [ ]
+#   pull_request:
+#     branches: [ ]
 
-jobs:
+# jobs:
 
-  build:
+#   build:
 
-    runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: ['3.10']
+#     runs-on: ubuntu-latest
+#     strategy:
+#       matrix:
+#         python-version: ['3.10']
 
-    steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v1
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: madness basics
-      run: |
-        python -m pip install --upgrade pip
-        python -m pip install -r requirements.txt
-        python -m pip install -e .
-        cd tests
-        ls
-        pytest test_chemistry_madness.py
-        cd ../
-    - name: Install and test madness interface
-      run: |
-        echo "done"
+#     steps:
+#     - uses: actions/checkout@v2
+#     - name: Set up Python ${{ matrix.python-version }}
+#       uses: actions/setup-python@v1
+#       with:
+#         python-version: ${{ matrix.python-version }}
+#     - name: madness basics
+#       run: |
+#         python -m pip install --upgrade pip
+#         python -m pip install -r requirements.txt
+#         python -m pip install -e .
+#         cd tests
+#         ls
+#         pytest test_chemistry_madness.py
+#         cd ../
+#     - name: Install and test madness interface
+#       run: |
+#         echo "done"
 
-        sudo echo "#!/bin/bash" > pno_integrals
-        sudo echo "name=\$(docker run -t -d kottmanj/mra-pno)" >> pno_integrals
-        sudo echo "sudo docker cp input \$name:/" >> pno_integrals
-        sudo echo "sudo docker exec \$name pno_integrals > pno.out" >> pno_integrals
-        sudo echo "sudo docker cp \$name:molecule_htensor.bin ." >> pno_integrals 
-        sudo echo "sudo docker cp \$name:molecule_gtensor.bin ." >> pno_integrals
-        sudo echo "sudo docker cp \$name:pnoinfo.txt ." >> pno_integrals
-        sudo echo "sudo docker stop \$name" >> pno_integrals
-        sudo echo "sudo docker rm \$name" >> pno_integrals
-        echo "asd"
+#         sudo echo "#!/bin/bash" > pno_integrals
+#         sudo echo "name=\$(docker run -t -d kottmanj/mra-pno)" >> pno_integrals
+#         sudo echo "sudo docker cp input \$name:/" >> pno_integrals
+#         sudo echo "sudo docker exec \$name pno_integrals > pno.out" >> pno_integrals
+#         sudo echo "sudo docker cp \$name:molecule_htensor.bin ." >> pno_integrals 
+#         sudo echo "sudo docker cp \$name:molecule_gtensor.bin ." >> pno_integrals
+#         sudo echo "sudo docker cp \$name:pnoinfo.txt ." >> pno_integrals
+#         sudo echo "sudo docker stop \$name" >> pno_integrals
+#         sudo echo "sudo docker rm \$name" >> pno_integrals
+#         echo "asd"
 
-        cat pno_integrals
+#         cat pno_integrals
 
-        chmod +X pno_integrals
-        #sudo ln -s pno_integrals /usr/sbin/pno_integrals
-        #echo $PATH
-        sudo mkdir /madroot
-        sudo mkdir /madroot/src
-        sudo mkdir /madroot/src/apps/
-        sudo mkdir /madroot/src/apps/pno/
-        sudo mv pno_integrals /madroot/src/apps/pno/
-        export MAD_ROOT_DIR=/madroot/
-        echo $MAD_ROOT_DIR
-        chmod +x ${MAD_ROOT_DIR}/src/apps/pno/pno_integrals
-        ls -l ${MAD_ROOT_DIR}/src/apps/pno/
+#         chmod +X pno_integrals
+#         #sudo ln -s pno_integrals /usr/sbin/pno_integrals
+#         #echo $PATH
+#         sudo mkdir /madroot
+#         sudo mkdir /madroot/src
+#         sudo mkdir /madroot/src/apps/
+#         sudo mkdir /madroot/src/apps/pno/
+#         sudo mv pno_integrals /madroot/src/apps/pno/
+#         export MAD_ROOT_DIR=/madroot/
+#         echo $MAD_ROOT_DIR
+#         chmod +x ${MAD_ROOT_DIR}/src/apps/pno/pno_integrals
+#         ls -l ${MAD_ROOT_DIR}/src/apps/pno/
 
-        echo "get docker image"
-        sudo docker pull kottmanj/mra-pno
-        sudo docker images
+#         echo "get docker image"
+#         sudo docker pull kottmanj/mra-pno
+#         sudo docker images
 
 
-        python -m pip install --upgrade pip
-        python -m pip install -r requirements.txt
-        python -m pip install -e .
-        python -m pip install pytest
-        cd tests
-        python test_chemistry_madness.py
-        pytest test_chemistry_madness.py
-        cd ../
+#         python -m pip install --upgrade pip
+#         python -m pip install -r requirements.txt
+#         python -m pip install -e .
+#         python -m pip install pytest
+#         cd tests
+#         python test_chemistry_madness.py
+#         pytest test_chemistry_madness.py
+#         cd ../