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Final fixes prior to v1.9.6 release #290

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merged 7 commits into from
Sep 26, 2023
Merged

Final fixes prior to v1.9.6 release #290

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a0c9853
Update ci.yml from Use micromamba in CI (#273)
leeping Sep 25, 2023
3a32592
Exclude TestEvaluatorBromineStudy
leeping Sep 25, 2023
70e120b
Remove openeye-toolkits from test_env.yaml
leeping Sep 26, 2023
8061849
Replace provision-with-micromamba in ci.yml
leeping Sep 26, 2023
ce10eaa
Address setup-micromamba warnings
leeping Sep 26, 2023
d760e3c
Set -DGMX_USE_RDTSCP=OFF when building Gromacs in ci.yml
leeping Sep 26, 2023
9a02da9
codecov should not cause workflow failure in ci.yml
leeping Sep 26, 2023
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20 changes: 9 additions & 11 deletions .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -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: |
Expand Down Expand Up @@ -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
Expand All @@ -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: |
Expand All @@ -128,4 +126,4 @@ jobs:
uses: codecov/codecov-action@v3
with:
file: ./coverage.xml
fail_ci_if_error: true
fail_ci_if_error: false
2 changes: 1 addition & 1 deletion devtools/conda-envs/test_env.yaml
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Expand Up @@ -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.)