Merge pull request #290 from leeping/v196-final-fixes

Final fixes prior to v1.9.6 release
leeping · Sep 26, 2023 · 348b718 · 348b718
2 parents f449083 + 9a02da9
commit 348b718
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Showing 2 changed files with 10 additions and 12 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -34,15 +34,13 @@ jobs:
  - name: Checkout
  uses: actions/checkout@v3
 
- - name: Install dependencies with Miniconda
- uses: conda-incubator/setup-miniconda@v2
+ - name: Set up conda environment
+ uses: mamba-org/setup-micromamba@v1
  with:
- python-version: ${{ matrix.python-version }}
- mamba-version: "*"
- activate-environment: forcebalance-test
  environment-file: devtools/conda-envs/test_env.yaml
- auto-activate-base: false
-
+ create-args: >- # beware the >- instead of |, we don't split on newlines but on spaces
+ python=${{ matrix.python-version }}
+ 
  - name: Additional info about the build
  shell: bash
  run: |
@@ -91,10 +89,10 @@ jobs:
  cd gromacs-5.1.5
  cp -r cmake cmake_s
  cd cmake
- cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON ..
+ cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_USE_RDTSCP=OFF ..
  make -j 8 && make install
  cd ../cmake_s
- cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_BUILD_OWN_FFTW=ON ..
+ cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_BUILD_OWN_FFTW=ON -DGMX_USE_RDTSCP=OFF ..
  make -j 8 && make install
  cd ..
  . $GITHUB_WORKSPACE/opt/gromacs/5.1.5/bin/GMXRC.bash
@@ -115,7 +113,7 @@ jobs:
 
  - name: Run tests
  run: |
- pytest -v --cov=forcebalance --cov-config=setup.cfg --durations=0 --cov-report=xml
+ pytest -vx --cov=forcebalance --cov-config=setup.cfg --durations=0 --cov-report=xml -k "not TestEvaluatorBromineStudy" src/tests/
 
  - name: Run water study
  run: |
@@ -128,4 +126,4 @@ jobs:
  uses: codecov/codecov-action@v3
  with:
  file: ./coverage.xml
- fail_ci_if_error: true
+ fail_ci_if_error: false
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -28,4 +28,4 @@ dependencies:
  - openff-evaluator-base >= 0.4.1
  - pint =0.20
  # - openff-recharge
- - openeye-toolkits
+ # - openeye-toolkits (Don't have a license file to use with GH Actions.)