CI build for HIP (#4646)

* CI build for HIP

* Removed some unneeded dependencies

* Fix test for which libraries are present

.github/workflows/CI.yml

@@ -30,6 +30,7 @@ jobs:
         include:
           - name: Linux CUDA 12.4
             os: ubuntu-latest
+            env: ubuntu-latest
             python-version: "3.11"
             cuda-version: "12.4"
             OPENCL: false
@@ -50,6 +51,7 @@ jobs:
 
           - name: Linux CUDA 11.8
             os: ubuntu-latest
+            env: ubuntu-latest
             python-version: "3.11"
             OPENCL: false
             cuda-version: "11.8"
@@ -70,6 +72,7 @@ jobs:
 
           - name: Linux AMD OpenCL
             os: ubuntu-latest
+            env: ubuntu-latest
             python-version: "3.11"
             OPENCL: true
             cuda-version: ""
@@ -88,8 +91,24 @@ jobs:
               -DOPENCL_INCLUDE_DIR=${GITHUB_WORKSPACE}/AMDAPPSDK/include \
               -DOPENCL_LIBRARY=${GITHUB_WORKSPACE}/AMDAPPSDK/lib/x86_64/libOpenCL.so \
 
+          - name: Linux HIP
+            os: ubuntu-latest
+            env: ubuntu-latest-hip
+            python-version: "3.11"
+            OPENCL: false
+            CMAKE_FLAGS: |
+              -DOPENMM_BUILD_HIP_LIB=ON \
+              -DOPENMM_BUILD_HIP_TESTS=OFF \
+              -DOPENMM_BUILD_CPU_LIB=OFF \
+              -DOPENMM_BUILD_PYTHON_WRAPPERS=OFF \
+              -DOPENMM_BUILD_REFERENCE_TESTS=OFF \
+              -DOPENMM_BUILD_SERIALIZATION_TESTS=OFF \
+              -DOPENMM_BUILD_C_AND_FORTRAN_WRAPPERS=OFF \
+              -DOPENMM_BUILD_EXAMPLES=OFF
+
           - name: Linux CPU Python 3.11 with static lib
             os: ubuntu-latest
+            env: ubuntu-latest
             python-version: "3.11"
             OPENCL: false
             cuda-version: ""
@@ -103,6 +122,7 @@ jobs:
           - name: Linux CPU Python 3.11 with condaforge compilers
             python-version: "3.11"
             os: ubuntu-latest
+            env: ubuntu-latest
             OPENCL: false
             cuda-version: ""
             compilers: conda-forge
@@ -113,6 +133,7 @@ jobs:
           - name: Linux CPU Python 3.9
             python-version: "3.9"
             os: ubuntu-latest
+            env: ubuntu-latest
             OPENCL: false
             cuda-version: ""
             CMAKE_FLAGS: |
@@ -122,6 +143,7 @@ jobs:
           - name: Linux CPU Python 3.11
             python-version: "3.11"
             os: ubuntu-latest
+            env: ubuntu-latest
             OPENCL: false
             cuda-version: ""
             CMAKE_FLAGS: |
@@ -131,6 +153,7 @@ jobs:
           - name: Linux CPU Pypy
             python-version: "pypy"
             os: ubuntu-latest
+            env: ubuntu-pypy
             OPENCL: false
             cuda-version: ""
             CMAKE_FLAGS: |
@@ -140,6 +163,7 @@ jobs:
           - name: MacOS Intel Python 3.11
             python-version: "3.11"
             os: macos-13
+            env: macos
             OPENCL: false
             cuda-version: ""
             CMAKE_FLAGS: |
@@ -149,6 +173,7 @@ jobs:
           - name: MacOS ARM Python 3.11
             python-version: "3.11"
             os: macos-latest
+            env: macos
             OPENCL: false
             cuda-version: ""
             CMAKE_FLAGS: |
@@ -164,7 +189,7 @@ jobs:
         if: matrix.python-version == 'pypy'
         with:
           activate-environment: build
-          environment-file: devtools/ci/gh-actions/conda-envs/build-ubuntu-pypy.yml
+          environment-file: devtools/ci/gh-actions/conda-envs/build-${{ matrix.env }}.yml
           auto-activate-base: false
           miniforge-variant: Mambaforge-pypy3
           use-mamba: true
@@ -175,7 +200,7 @@ jobs:
         with:
           python-version: ${{ matrix.python-version }}
           activate-environment: build
-          environment-file: devtools/ci/gh-actions/conda-envs/build-${{ matrix.os }}.yml
+          environment-file: devtools/ci/gh-actions/conda-envs/build-${{ matrix.env }}.yml
           auto-activate-base: false
           miniforge-variant: Mambaforge
           use-mamba: true
@@ -265,6 +290,9 @@ jobs:
           # OpenCL should also be there for CUDA and, well, OpenCL
           if [[ "${{ matrix.cuda-version }}" != "" || ${{ matrix.OPENCL }} == true ]]; then
             test -f ${CONDA_PREFIX}/lib/plugins/libOpenMMOpenCL.$SHLIB
+          # Check for HIP plugin
+          elif [[ ${{ matrix.env }} == *hip ]]; then
+            test -f ${CONDA_PREFIX}/lib/plugins/libOpenMMHIP.$SHLIB
           # CPU builds should provide both CPU and PME
           else
             test -f ${CONDA_PREFIX}/lib/plugins/libOpenMMCPU.$SHLIB

devtools/ci/gh-actions/conda-envs/build-macos-13.yml → devtools/ci/gh-actions/conda-envs/build-ubuntu-latest-hip.yml

 name: build
 channels:
 - conda-forge
-- bioconda
 dependencies:
 # build
 - cmake
+- make
 - ccache
+- sysroot_linux-64 2.17
 # host
 - python
-- cython
-- swig
-- numpy
 - doxygen 1.8.14
-# test
-- pytest
-- pytest-xdist
-- pytest-timeout
-
+- hip-devel
+- hipcc
+- rocm-cmake
+- rocm-device-libs