Windows CI

.github/workflows/CI.yml

@@ -85,7 +85,7 @@ jobs:
       - name: "Plugin information"
         shell: bash -l {0}
         run: |
-          python -c "import simtk.openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
+          python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
 
       - name: "Test C++"
         shell: bash -l {0}
@@ -121,3 +121,71 @@ jobs:
         run: |
           cd python/tests
           pytest -v Test*
+
+
+  windows:
+    runs-on: ${{ matrix.os }}
+    name: ${{ matrix.name }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - name: Windows Python 3.12
+            python-version: "3.12"
+            os: windows-latest
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - uses: conda-incubator/setup-miniconda@v3
+        name: "Prepare base dependencies"
+        with:
+          python-version: ${{ matrix.python-version }}
+          activate-environment: build
+          environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
+          auto-activate-base: false
+          miniforge-variant: Miniforge3
+          use-mamba: true
+
+      - name: "Conda info"
+        shell: cmd /C call {0}
+        run: |
+          conda info -a
+          conda list
+
+      - name: "Configure build with CMake"
+        shell: cmd /C call {0}
+        run: |
+          call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64
+          mkdir build
+          cd build
+          cmake .. -G "NMake Makefiles JOM" ^
+            -DCMAKE_INSTALL_PREFIX=%CONDA_PREFIX%/Library ^
+            -DCMAKE_BUILD_TYPE=Release ^
+            -DOPENMM_DIR=%CONDA_PREFIX%/Library ^
+            -DONNX_LIBRARY_PATH="C:\Users\runneradmin\miniconda3\envs\build\Library\lib\onnxruntime_conda.lib"
+
+      - name: "Build"
+        shell: cmd /C call {0}
+        run: |
+          call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64
+          cd build
+          jom -j 4 install
+          jom -j 4 PythonInstall
+
+      - name: "Plugin information"
+        shell: cmd /C call {0}
+        run: |
+          python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
+
+#      - name: "Test C++"
+#        shell: cmd /C call {0}
+#        run: |
+#          cd build
+#          ctest --output-on-failure
+#
+#      - name: "Test Python"
+#        shell: cmd /C call {0}
+#        run: |
+#          cd python/tests
+#          pytest -v TestOnnxForce.py

CMakeLists.txt

@@ -73,7 +73,7 @@ ADD_LIBRARY(${SHARED_ONNX_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES}
 SET_TARGET_PROPERTIES(${SHARED_ONNX_TARGET}
     PROPERTIES COMPILE_FLAGS "-DONNX_BUILDING_SHARED_LIBRARY ${EXTRA_COMPILE_FLAGS}"
     LINK_FLAGS "${EXTRA_COMPILE_FLAGS}")
-TARGET_LINK_LIBRARIES(${SHARED_ONNX_TARGET} OpenMM onnxruntime)
+TARGET_LINK_LIBRARIES(${SHARED_ONNX_TARGET} OpenMM "${ONNX_LIBRARY_PATH}")
 INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${SHARED_ONNX_TARGET})
 
 # install headers

devtools/conda-envs/build-windows-latest.yml

@@ -0,0 +1,17 @@
+name: build
+channels:
+- conda-forge
+dependencies:
+# build
+- jom
+- cmake
+- ccache
+- m2-coreutils
+# host
+- python
+- swig
+- openmm
+- onnxruntime
+- onnxruntime-cpp
+# test
+- pytest

openmmapi/src/OnnxForceImpl.cpp

@@ -107,18 +107,15 @@ void OnnxForceImpl::initialize(ContextImpl& context) {
     int numInputs = 1+owner.getNumGlobalParameters();
     if (owner.usesPeriodicBoundaryConditions())
         numInputs++;
-    inputTensors.resize(numInputs);
-    inputNames.resize(numInputs);
-    inputTensors[0] = Value::CreateTensor<float>(memoryInfo, positionVec.data(), positionVec.size(), positionsShape, 2);
-    inputNames[0] = "positions";
+    inputTensors.emplace_back(Value::CreateTensor<float>(memoryInfo, positionVec.data(), positionVec.size(), positionsShape, 2));
+    inputNames.push_back("positions");
     if (owner.usesPeriodicBoundaryConditions()) {
-        inputTensors[1] = Value::CreateTensor<float>(memoryInfo, boxVectors, 9, boxShape, 2);
-        inputNames[1] = "box";
+        inputTensors.emplace_back(Value::CreateTensor<float>(memoryInfo, boxVectors, 9, boxShape, 2));
+        inputNames.push_back("box");
     }
-    int paramStart = (owner.usesPeriodicBoundaryConditions() ? 2 : 1);
     for (int i = 0; i < paramVec.size(); i++) {
-        inputTensors[i+paramStart] = Value::CreateTensor<float>(memoryInfo, &paramVec[i], 1, paramShape, 1);
-        inputNames[i+paramStart] = owner.getGlobalParameterName(i).c_str();
+        inputTensors.emplace_back(Value::CreateTensor<float>(memoryInfo, &paramVec[i], 1, paramShape, 1));
+        inputNames.push_back(owner.getGlobalParameterName(i).c_str());
     }
 }
 
@@ -134,19 +131,19 @@ double OnnxForceImpl::computeForce(ContextImpl& context, const vector<Vec3>& pos
 
     int numParticles = context.getSystem().getNumParticles();
     for (int i = 0; i < numParticles; i++) {
-        positionVec[3*i] = positions[i][0];
-        positionVec[3*i+1] = positions[i][1];
-        positionVec[3*i+2] = positions[i][2];
+        positionVec[3*i] = (float) positions[i][0];
+        positionVec[3*i+1] = (float) positions[i][1];
+        positionVec[3*i+2] = (float) positions[i][2];
     }
     if (owner.usesPeriodicBoundaryConditions()) {
         Vec3 box[3];
         context.getPeriodicBoxVectors(box[0], box[1], box[2]);
         for (int i = 0; i < 3; i++)
             for (int j = 0; j < 3; j++)
-                boxVectors[3*i+j] = box[i][j];
+                boxVectors[3*i+j] = (float) box[i][j];
     }
     for (int i = 0; i < owner.getNumGlobalParameters(); i++)
-        paramVec[i] = context.getParameter(owner.getGlobalParameterName(i));
+        paramVec[i] = (float) context.getParameter(owner.getGlobalParameterName(i));
 
     // Perform the computation.