Fix CI

.github/workflows/CI.yml

@@ -17,23 +17,22 @@ concurrency:
   group: "${{ github.workflow }}-${{ github.ref }}"
   cancel-in-progress: true
 
+defaults:
+  run:
+    shell: bash -leo pipefail {0}    
+
 jobs:
   test:
     name: ${{ matrix.os }}, py-${{ matrix.python-version }}, OpenMM-${{ matrix.openmm }}, pymbar-${{ matrix.pymbar-version }}
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.9", "3.10"]
-        openmm: ["7.7", "8.0"]
-        os: [macOS-latest, ubuntu-latest]
+        python-version: ["3.10", "3.11", "3.12"]
+        openmm: ["8.0", "8.1.1", "8.1.2"]
+        os: [macOS-latest, ubuntu-latest, macOS-12]
         pymbar-version: ["4"]
         include:
-          # Test openmm dev build on newest python + linux
-          - openmm: "dev"
-            python-version: "3.10"
-            os: ubuntu-latest
-            pymbar-version: "4"
           # Test newest python, openmm, and pymbar we support on windows
           - openmm: "8.0"
             python-version: "3.10"
@@ -45,61 +44,46 @@ jobs:
             os: ubuntu-latest
             pymbar-version: "3"
         exclude:
-          # There are no py 3.10 builds of openmm 7.7
-          - openmm: "7.7"
-            python-version: "3.10"
+          # no py312 builds of openmm 8.0
+          - openmm: "8.0"
+            python-version: "3.12"
 
     steps:
       - uses: actions/checkout@v3
       - name: Additional info about the build
-        shell: bash
         run: |
           uname -a
           df -h
           ulimit -a
 
-      - name: Setup micromamba for openmm dev
-        uses: mamba-org/provision-with-micromamba@main
-        if: ${{ matrix.openmm == 'dev' }}
-        with:
-          channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev/linux-64,conda-forge
-          environment-file: devtools/conda-envs/test_env.yaml
-          channel-priority: flexible
-          environment-name: openmmtools-test
-          extra-specs: |
-            python==${{ matrix.python-version }}
-            openmm==8.0.0dev3
-            pymbar==${{ matrix.pymbar-version }}.*
-
       - name: Setup micromamba
-        uses: mamba-org/provision-with-micromamba@main
-        if: ${{ matrix.openmm != 'dev' }}
+        uses: mamba-org/setup-micromamba@v1
         with:
-          channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge
           environment-file: devtools/conda-envs/test_env.yaml
-          channel-priority: strict
           environment-name: openmmtools-test
-          extra-specs: |
+          create-args: >-
             python==${{ matrix.python-version }}
             openmm==${{ matrix.openmm }}
             pymbar==${{ matrix.pymbar-version }}.*
+          condarc: |
+            channels:
+              - conda-forge
+              - jaimergp/label/unsupported-cudatoolkit-shim
 
       - name: Install package
-        shell: bash -l {0}
         run: |
-          python -m pip install . --no-deps
+          python -m pip install -e . --no-deps
           micromamba list
           micromamba info
 
       - name: Run tests
-        shell: bash -l {0}
         run: |
-          # pytest -v --cov=openmmtools --cov-report=xml --color=yes openmmtools/tests/
-          nosetests openmmtools/tests --nocapture --cover-tests --with-coverage --cover-package=openmmtools --cover-xml --cover-xml-file=coverage.xml --verbosity=2 --with-timer --with-doctest -a '!slow'
+          pytest -n logical -v --cov=openmmtools --cov-report=xml --cov-report=term --color=yes openmmtools/tests/
 
       - name: CodeCov
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v4
         with:
           file: ./coverage.xml
           flags: unittests
-          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-openmm-${{ matrix.openmm }}
+          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-openmm-${{ matrix.openmm }}-pymbar-${{ matrix.pymbar-version }}
+          token: ${{ secrets.CODECOV_TOKEN }}

.github/workflows/gpu-runner.yaml

@@ -1,6 +1,9 @@
 name: Self-Hosted Runner
 on:
   workflow_dispatch:
+  schedule:
+    # At 07:00 UTC daily.
+    - cron: "0 7 * * *"
 
 jobs:
   start-aws-runner:
@@ -35,8 +38,6 @@ jobs:
     defaults:
       run:
         shell: bash -leo pipefail {0}
-    env:
-      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
 
     needs:
       - start-aws-runner
@@ -56,7 +57,6 @@ jobs:
         uses: mamba-org/setup-micromamba@v1
         with:
           environment-file: devtools/conda-envs/test_env.yaml
-          environment-name: openfe_env
 
       - name: "Check if OpenMM can get a GPU"
         run: python -m openmm.testInstallation
@@ -70,16 +70,9 @@ jobs:
           micromamba list
           pip list
 
-      - name: Test OE License & Write License to File
-        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: "Run tests"
         run: |
-          pytest -n 4 -v --durations=10 --cov=openmmtools --cov-report=term
+          pytest -n 4 -v --durations=10 --cov=openmmtools --cov-report=term --runslow openmmtools/tests
 
   stop-aws-runner:
     runs-on: ubuntu-latest

devtools/conda-envs/test_env.yaml

@@ -4,7 +4,7 @@ channels:
 dependencies:
     # Base depends
   - cython
-  - hdf5 <=1.14.0  # Macos has problem with newer releases (1.14.x) to date
+    #- hdf5 <=1.14.0  # Macos has problem with newer releases (1.14.x) to date
   - libnetcdf >=4.6.2 # workaround for libssl issues
   - mdtraj
   - mpiplus
@@ -18,15 +18,14 @@ dependencies:
   - python
   - python
   - pyyaml
-  - scipy
+  - scipy <1.14
   - setuptools
   - sphinxcontrib-bibtex
     # Testing
   - codecov
-  - nose
-  - nose-timer
   - pytest
   - pytest-cov
+  - pytest-xdist
   - coverage
 
   # docs

openmmtools/__init__.py

@@ -13,3 +13,6 @@
 __version__ = versions['version']
 __git_revision__ = versions['full-revisionid']
 del get_versions, versions
+
+from . import _version
+__version__ = _version.get_versions()['version']