run nightly nightly

.github/nightly-fail.md

@@ -0,0 +1,4 @@
+---
+title: Night Build Failed {{ date | date('dddd, MMMM Do') }}
+---
+Workflow trigger by: {{ payload.sender.login }}.

.github/workflows/CI.yaml

@@ -4,9 +4,6 @@ on:
   pull_request:
     branches:
       - "master"
-  schedule:
-    # nightly tests
-    - cron: "0 0 * * *"
   push:
     branches:
       - master
@@ -21,8 +18,6 @@ jobs:
         cfg:
           - { os: ubuntu-latest, python-version: 3.7, openmm: latest }
           - { os: ubuntu-latest, python-version: 3.8, openmm: latest }
-          - { os: ubuntu-latest, python-version: 3.7, openmm: nightly }
-          - { os: ubuntu-latest, python-version: 3.8, openmm: nightly }
           - { os: ubuntu-latest, python-version: 3.7, openmm: conda-forge }
           - { os: ubuntu-latest, python-version: 3.8, openmm: conda-forge }
 

.github/workflows/Nightly.yml

@@ -0,0 +1,100 @@
+name: Nightly-Nightly-Check
+
+on:
+  schedule:
+    # nightly tests
+    - cron: "0 0 * * *"
+  # Be able to run manually
+  workflow_dispatch:
+
+jobs:
+  test:
+    name: Test on ${{ matrix.cfg.os }}, Python ${{ matrix.cfg.python-version }}, OpenMM ${{ matrix.cfg.openmm }}
+    runs-on: ${{ matrix.cfg.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        cfg:
+          - { os: ubuntu-latest, python-version: 3.7, openmm: latest }
+          - { os: ubuntu-latest, python-version: 3.8, openmm: latest }
+          - { os: ubuntu-latest, python-version: 3.7, openmm: nightly }
+          - { os: ubuntu-latest, python-version: 3.8, openmm: nightly }
+          - { os: ubuntu-latest, python-version: 3.7, openmm: conda-forge }
+          - { os: ubuntu-latest, python-version: 3.8, openmm: conda-forge }
+
+    env:
+      OPENMM: ${{ matrix.cfg.openmm }}
+      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Additional info about the build
+        shell: bash
+        run: |
+          uname -a
+          df -h
+          ulimit -a
+
+      # More info on options: https://github.com/conda-incubator/setup-miniconda
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+          environment-file: devtools/conda-envs/test_env.yaml
+          channels: conda-forge,defaults,omnia-dev,openeye
+          activate-environment: test
+          auto-update-conda: true
+          auto-activate-base: false
+          show-channel-urls: true
+
+      - name: Refine test environment
+        shell: bash -l {0}
+        run: |
+          case ${{ matrix.cfg.openmm }} in
+            latest)
+              echo "Using latest release OpenMM."
+              conda install --quiet -c conda-forge openmm;;
+           #rc) # We can uncomment this case when we have this label on conda-forge
+             #echo "Using OpenMM rc" 
+             #conda install --quiet -c conda-forge/label/openmm_rc openmm;;
+            nightly)
+              echo "Using OpenMM nightly dev build."
+              conda install --quiet -c omnia-dev openmm;;
+          esac
+
+      - name: Install package
+        shell: bash -l {0}
+        run: |
+          python -m pip install --no-deps -v .
+
+      - name: Environment Information
+        shell: bash -l {0}
+        run: |
+          conda info -a
+          conda list
+
+      - name: Decrypt OpenEye license
+        shell: bash -l {0}
+        env:
+          OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
+        run: |
+          echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
+          python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'"
+
+      - name: Test the package
+        shell: bash -l {0}
+        run: |
+          export OE_LICENSE="$HOME/oe_license.txt"
+          export TRAVIS=true
+          pushd .
+          nosetests perses --with-coverage --cover-package=perses --verbosity=3 --with-timer -a '!advanced' --cover-xml --cover-xml-file=./coverage.xml
+          popd
+
+      - name: Make an issue
+      - uses: JasonEtco/create-an-issue@v2
+        if: ${{ failure() }}
+        env:
+            GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        with:
+             assignees: mikemhenry
+             filename: .github/nightly-fail.md