Attempts at fixing CI (#144)

* Try to fix CI on Linux

* Don't install POCL on Mac

* Don't install khronos-opencl-icd-loader

* Update OpenMM version

* Updated tested versions

* Fixed version number

* Install correct packages for CUDA 12

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Try different method of installing CUDA

* Try not installing CUDA packages from conda

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Don't build OpenCL on Mac

* Don't try to run tests that can't run correctly

* Update C++ version and minimum macOS version

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Debugging

* Fixed working directory for tests

* Fixes to testing

* Try using PyTorch 2.3

* Try using PyTorch 2.2

* Switch back to PyTorch 2.1

.github/workflows/CI.yml

@@ -22,24 +22,13 @@ jobs:
  fail-fast: false
  matrix:
  include:
- # Oldest supported versions
- # NOTE: renable CUDA 10.2 when it supported by NNPOps (https://github.com/conda-forge/nnpops-feedstock/pull/8)
- - name: Linux (CUDA 11.0, Python 3.7, PyTorch 1.11)
- os: ubuntu-22.04
- cuda-version: "11.0.3"
- gcc-version: "8.5.*"
- nvcc-version: "11.0"
- python-version: "3.7"
- pytorch-version: "1.11.*"
-
- # Latest supported versions
- - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0)
+ - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.1)
  os: ubuntu-22.04
  cuda-version: "11.8.0"
  gcc-version: "10.3.*"
  nvcc-version: "11.8"
  python-version: "3.10"
- pytorch-version: "2.0.*"
+ pytorch-version: "2.1.*"
 
  - name: MacOS (Python 3.9, PyTorch 1.9)
  os: macos-11
@@ -55,12 +44,36 @@ jobs:
  uses: actions/checkout@v2
 
  - name: "Install CUDA Toolkit on Linux (if needed)"
- uses: Jimver/cuda-toolkit@v0.2.10
+ uses: Jimver/cuda-toolkit@v0.2.15
  with:
  cuda: ${{ matrix.cuda-version }}
  linux-local-args: '["--toolkit", "--override"]'
  if: startsWith(matrix.os, 'ubuntu')
 
+ - name: Manage disk space
+ if: startsWith(matrix.os, 'ubuntu')
+ run: |
+ sudo mkdir -p /opt/empty_dir || true
+ for d in \
+ /opt/ghc \
+ /opt/hostedtoolcache \
+ /usr/lib/jvm \
+ /usr/local/.ghcup \
+ /usr/local/lib/android \
+ /usr/local/share/powershell \
+ /usr/share/dotnet \
+ /usr/share/swift \
+ ; do
+ sudo rsync --stats -a --delete /opt/empty_dir/ $d || true
+ done
+ sudo apt-get purge -y -f firefox \
+ google-chrome-stable \
+ microsoft-edge-stable
+ sudo apt-get autoremove -y >& /dev/null
+ sudo apt-get autoclean -y >& /dev/null
+ sudo docker image prune --all --force
+ df -h
+
  - name: "Install SDK on MacOS (if needed)"
  run: source devtools/scripts/install_macos_sdk.sh
  if: startsWith(matrix.os, 'macos')
@@ -130,7 +143,7 @@ jobs:
  run: |
  export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
  cd build
- ctest --output-on-failure --exclude-regex TestCuda
+ ctest --output-on-failure --exclude-regex "TestCuda|TestOpenCL"
 
  - name: "Run Python test"
  shell: bash -l {0}

CMakeLists.txt

@@ -15,7 +15,7 @@ SET(CMAKE_PREFIX_PATH "${PYTORCH_DIR}")
 FIND_PACKAGE(Torch REQUIRED)
 
 # Specify the C++ version we are building for.
-SET (CMAKE_CXX_STANDARD 14)
+SET (CMAKE_CXX_STANDARD 17)
 
 # Set flags for linking on mac
 IF(APPLE)

devtools/conda-envs/build-macos-11.yml

@@ -4,11 +4,9 @@ channels:
 dependencies:
  - cmake
  - compilers
- - khronos-opencl-icd-loader
  - make
- - openmm >=7.7
+ - openmm >=8.1
  - pip
- - pocl
  - pytest
  - python
  - pytorch-cpu @PYTORCH_VERSION@

devtools/conda-envs/build-ubuntu-22.04.yml

@@ -9,7 +9,7 @@ dependencies:
  - nnpops
  - nvcc_linux-64 @NVCC_VERSION@
  - ocl-icd
- - openmm >=7.7
+ - openmm >=8.1
  - pip
  - pocl
  - pytest
@@ -18,3 +18,4 @@ dependencies:
  - swig
  - sysroot_linux-64 2.17
  - torchani
+ - libxcrypt

python/setup.py

@@ -9,12 +9,12 @@
 torch_dir, _ = os.path.split('@TORCH_LIBRARY@')
 
 # setup extra compile and link arguments on Mac
-extra_compile_args = ['-std=c++14']
+extra_compile_args = ['-std=c++17']
 extra_link_args = []
 
 if platform.system() == 'Darwin':
- extra_compile_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7']
- extra_link_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7', '-Wl', '-rpath', openmm_dir+'/lib', '-rpath', torch_dir]
+ extra_compile_args += ['-stdlib=libc++', '-mmacosx-version-min=10.13']
+ extra_link_args += ['-stdlib=libc++', '-mmacosx-version-min=10.13', '-Wl', '-rpath', openmm_dir+'/lib', '-rpath', torch_dir]
 
 extension = Extension(name='_openmmtorch',
  sources=['TorchPluginWrapper.cpp'],

python/tests/TestTorchForce.py

@@ -21,7 +21,7 @@ def testConstructors(model_file):
  ('../../tests/forces.pt', True, False),
  ('../../tests/forces.pt', True, True)])
 @pytest.mark.parametrize('use_cv_force', [True, False])
-@pytest.mark.parametrize('platform', ['Reference', 'CPU', 'CUDA', 'OpenCL'])
+@pytest.mark.parametrize('platform', [mm.Platform.getPlatform(i).getName() for i in range(mm.Platform.getNumPlatforms())])
 def testForce(model_file, output_forces, use_module_constructor, use_cv_force, platform):
 
  if pt.cuda.device_count() < 1 and platform == 'CUDA':
@@ -54,8 +54,10 @@ def testForce(model_file, output_forces, use_module_constructor, use_cv_force, p
 
  # Compute the forces and energy.
  integ = mm.VerletIntegrator(1.0)
- platform = mm.Platform.getPlatformByName(platform)
- context = mm.Context(system, integ, platform)
+ try:
+ context = mm.Context(system, integ, mm.Platform.getPlatformByName(platform))
+ except:
+ pytest.skip(f'Unable to create Context with {platform}')
  context.setPositions(positions)
  state = context.getState(getEnergy=True, getForces=True)
 

serialization/tests/CMakeLists.txt

@@ -12,6 +12,6 @@ FOREACH(TEST_PROG ${TEST_PROGS})
  ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
  TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_NN_TARGET})
  SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS}")
- ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
+ ADD_TEST(NAME "${TEST_ROOT}" COMMAND "${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT}" WORKING_DIRECTORY "${CMAKE_BINARY_DIR}")
 
 ENDFOREACH(TEST_PROG ${TEST_PROGS})