Merge pull request #1784 from glotzerlab/mpcd-v4

Reimplement MPCD for HOOMD 4

.pre-commit-config.yaml

@@ -93,7 +93,6 @@ repos:
     exclude: |
       (?x)(
         ^hoomd/extern/|
-        ^hoomd/mpcd/|
         ^hoomd/metal/
       )
 - repo: https://github.com/pre-commit/mirrors-clang-format

BUILDING.rst

@@ -110,8 +110,7 @@ Install prerequisites
   For **HOOMD-blue** on AMD GPUs, the following limitations currently apply.
 
    1. Certain kernels trigger an `unknown HSA error <https://github.com/ROCm-Developer-Tools/HIP/issues/1662>`_.
-   2. The ``mpcd`` component is disabled on AMD GPUs.
-   3. Multi-GPU execution via unified memory is not available.
+   2. Multi-GPU execution via unified memory is not available.
 
 .. note::
 
@@ -222,6 +221,8 @@ Other option changes take effect at any time:
 - ``BUILD_HPMC`` - When enabled, build the ``hoomd.hpmc`` module (default: ``on``).
 - ``BUILD_MD`` - When enabled, build the ``hoomd.md`` module (default: ``on``).
 - ``BUILD_METAL`` - When enabled, build the ``hoomd.metal`` module (default: ``on``).
+- ``BUILD_MPCD`` - When enabled, build the ``hoomd.mpcd`` module. ``hoomd.md`` must also be built.
+  (default: same as ``BUILD_MD``).
 - ``BUILD_TESTING`` - When enabled, build unit tests (default: ``on``).
 - ``CMAKE_BUILD_TYPE`` - Sets the build type (case sensitive) Options:
 

CMakeLists.txt

@@ -104,6 +104,7 @@ else ()
 option(BUILD_HPMC "Build the hpmc package" off)
 endif()
 option(BUILD_METAL "Build the metal package" on)
+option(BUILD_MPCD "Build the mpcd package" ${BUILD_MD})
 
 # Optionally use TBB for threading
 option(ENABLE_TBB "Enable support for Threading Building Blocks (TBB)" off)
@@ -124,12 +125,6 @@ include(HOOMDPythonSetup)
 
 include (hoomd-macros)
 
-if (NOT ENABLE_HIP OR HIP_PLATFORM STREQUAL "nvcc")
-    option(BUILD_MPCD "Build the mpcd package" on)
-else()
-    option(BUILD_MPCD "Build the mpcd package" off)
-endif()
-
 find_package(Eigen3 3.2 CONFIG REQUIRED)
 if (Eigen3_FOUND)
     find_package_message(EIGEN3 "Found eigen: ${Eigen3_DIR} ${EIGEN3_INCLUDE_DIR} (version ${Eigen3_VERSION})" "[${Eigen3_DIR}][${EIGEN3_INCLUDE_DIR}]")

hoomd/CMakeLists.txt

@@ -143,8 +143,6 @@ set(_hoomd_headers
     GPUArray.h
     GPUFlags.h
     GPUPartition.cuh
-    GPUPolymorph.h
-    GPUPolymorph.cuh
     GPUVector.h
     GSD.h
     GSDDequeWriter.h
@@ -213,7 +211,7 @@ set(_hoomd_cu_sources BondedGroupData.cu
                       SFCPackTunerGPU.cu)
 
 # add the MPCD base parts that should go into _hoomd (i.e., core particle data)
-if (BUILD_MPCD AND (NOT ENABLE_HIP OR HIP_PLATFORM STREQUAL "nvcc"))
+if (BUILD_MPCD)
     list(APPEND _hoomd_sources
         mpcd/ParticleData.cc
         mpcd/ParticleDataSnapshot.cc
@@ -407,7 +405,7 @@ if (BUILD_METAL AND BUILD_MD)
     add_subdirectory(metal)
 endif()
 
-if (BUILD_MPCD AND (NOT ENABLE_HIP OR HIP_PLATFORM STREQUAL "nvcc"))
+if (BUILD_MPCD)
     target_compile_definitions(_hoomd PUBLIC BUILD_MPCD)
     add_subdirectory(mpcd)
 endif()