Add support for HOOMD v4 (#21)

Author: pabloferz

.clang-format .trunk/config/.clang-format

@@ -1,6 +1,6 @@
 version: 0.1
 cli:
-  version: 0.13.2-beta
+  version: 1.14.2
 lint:
   enabled:
     - [email protected]

.flake8 .trunk/config/.flake8

@@ -1,17 +1,32 @@
 # HOOMD-dlext
 
-Provides access to [HOOMD-blue](https://hoomd-blue.readthedocs.io/en/v2.9.7/) simulation data on CPU or GPU via [DLPack](https://github.com/dmlc/dlpack)
-This project is primarily designed to enable access to HOOMD-blue for the [PySAGES](https://pysages.readthedocs.io/en/latest/) project.
-At the moment, only HOOMD-blue version 2 is supported (support HOOMD-blue version 3 is in the works).
+Provides access to [HOOMD-blue](https://hoomd-blue.readthedocs.io) simulation data on CPU
+or GPU via [DLPack](https://github.com/dmlc/dlpack) This project is primarily designed to
+enable access to HOOMD-blue for the [PySAGES](https://pysages.readthedocs.io) project.
+HOOMD-blue versions 2, 3, and 4 are supported (support HOOMD-blue v4 has not been
+thoroughly tested).
 
 ## Installation
 
-Follow the [Plugins and Components Guide](https://hoomd-blue.readthedocs.io/en/v2.9.7/developer.html) from the HOOMD-blue reference documentation site.
-For system requirements, check HOOMD-blue's install [requirements](https://hoomd-blue.readthedocs.io/en/v2.9.7/installation.html#compiling-from-source).
-At the moment we only support installations on Linux and Mac.
-For GPU support, the base HOOMD-blue installation must be built for CUDA GPUs.
+The latest version of `hoomd-dlext` can be installed via conda:
 
-Assuming HOOMD-blue is already installed on the system, the plugin can be installed as an external component
+```shell
+conda install -c conda-forge hoomd-dlext
+```
+
+## Building from source
+
+The following instructions are similar for all HOOMD-blue versions.
+
+For HOOMD-blue v2, follow the [Plugins and Components
+Guide](https://hoomd-blue.readthedocs.io/en/v2.9.7/developer.html) from the HOOMD-blue
+reference documentation site; and check [HOOMD-blue's install
+requirements](https://hoomd-blue.readthedocs.io/en/v2.9.7/installation.html#compiling-from-source).
+At the moment we only support installations on Linux and Mac. For GPU support, the base
+HOOMD-blue installation must be built for CUDA GPUs.
+
+Assuming HOOMD-blue is already installed on the system, the plugin can be installed as an
+external component
 
 First, we obtain a copy of this plugin, for example via `git clone`.
 
@@ -20,23 +35,25 @@ git clone https://github.com/SSAGESLabs/hoomd-dlext.git
 cd hoomd-dlext
 ```
 
-We then configure the installation with CMake. It is important, that the python version detected by CMake can successfully `import hoomd`.
+We then configure the installation with CMake. It is important, that the python version
+detected by CMake can successfully `import hoomd`.
 
 ```shell
 mkdir build && cd build
-cmake ..
+cmake -S . -B build
 ```
 
 And finally we compile the plugin on the target machine
 
 ```shell
-make
+cmake --build build -j8
 ```
 
-and install it into the HOOMD-blue installation path (the latter must be writeable for this to work).
+and install it into the HOOMD-blue installation path (the latter must be writeable for
+this to work).
 
 ```shell
-make install
+cmake --build build -j8 --target install
 ```
 
 For a quick and simple test run:

.hadolint.yaml .trunk/config/.hadolint.yaml

@@ -1,7 +1,8 @@
 #!/bin/bash
 
 PYTHON_EXECUTABLE=$(which python3)
-HOOMD_ROOT=$(${PYTHON_EXECUTABLE} -c 'import site; print(site.getsitepackages()[0])')/hoomd/
+PYTHON_SITELIB=$(${PYTHON_EXECUTABLE} -c 'import sysconfig; print(sysconfig.get_path("purelib"))')
+HOOMD_ROOT="${PYTHON_SITELIB}/hoomd"
 
-cmake -S . -B build -DHOOMD_ROOT="${HOOMD_ROOT}"
+cmake -S . -B build -DCMAKE_FIND_ROOT_PATH="${HOOMD_ROOT}" -DHOOMD_ROOT="${HOOMD_ROOT}"
 cmake --build build --target install

.isort.cfg .trunk/config/.isort.cfg

@@ -1,21 +1,33 @@
-set(CPM_DOWNLOAD_VERSION 0.35.1)
+set(CPM_DOWNLOAD_VERSION 0.38.1)
 
 if(CPM_SOURCE_CACHE)
-    # Expand relative path. This is important if the provided path contains a tilde (~)
-    get_filename_component(CPM_SOURCE_CACHE ${CPM_SOURCE_CACHE} ABSOLUTE)
-    set(CPM_DOWNLOAD_LOCATION "${CPM_SOURCE_CACHE}/cpm/CPM_${CPM_DOWNLOAD_VERSION}.cmake")
+  set(CPM_DOWNLOAD_LOCATION "${CPM_SOURCE_CACHE}/cpm/CPM_${CPM_DOWNLOAD_VERSION}.cmake")
 elseif(DEFINED ENV{CPM_SOURCE_CACHE})
-    set(CPM_DOWNLOAD_LOCATION "$ENV{CPM_SOURCE_CACHE}/cpm/CPM_${CPM_DOWNLOAD_VERSION}.cmake")
+  set(CPM_DOWNLOAD_LOCATION "$ENV{CPM_SOURCE_CACHE}/cpm/CPM_${CPM_DOWNLOAD_VERSION}.cmake")
 else()
-    set(CPM_DOWNLOAD_LOCATION "${CMAKE_BINARY_DIR}/cmake/CPM_${CPM_DOWNLOAD_VERSION}.cmake")
+  set(CPM_DOWNLOAD_LOCATION "${CMAKE_BINARY_DIR}/cmake/CPM_${CPM_DOWNLOAD_VERSION}.cmake")
 endif()
 
+# Expand relative path. This is important if the provided path contains a tilde (~)
+get_filename_component(CPM_DOWNLOAD_LOCATION ${CPM_DOWNLOAD_LOCATION} ABSOLUTE)
+
+function(download_cpm)
+  message(STATUS "Downloading CPM.cmake to ${CPM_DOWNLOAD_LOCATION}")
+  file(DOWNLOAD
+       https://github.com/cpm-cmake/CPM.cmake/releases/download/v${CPM_DOWNLOAD_VERSION}/CPM.cmake
+       ${CPM_DOWNLOAD_LOCATION}
+  )
+endfunction()
+
 if(NOT (EXISTS ${CPM_DOWNLOAD_LOCATION}))
-    message(STATUS "Downloading CPM.cmake to ${CPM_DOWNLOAD_LOCATION}")
-    file(DOWNLOAD
-        https://github.com/cpm-cmake/CPM.cmake/releases/download/v${CPM_DOWNLOAD_VERSION}/CPM.cmake
-        ${CPM_DOWNLOAD_LOCATION}
-    )
+  download_cpm()
+else()
+  # resume download if it previously failed
+  file(READ ${CPM_DOWNLOAD_LOCATION} check)
+  if("${check}" STREQUAL "")
+    download_cpm()
+  endif()
+  unset(check)
 endif()
 
 include(${CPM_DOWNLOAD_LOCATION})

.markdownlint.yaml .trunk/config/.markdownlint.yaml

@@ -6,14 +6,23 @@ function(fetch_dlpack ver)
         GIT_SHALLOW     TRUE
         DOWNLOAD_ONLY   TRUE
     )
-    set(BUILD_MOCK OFF CACHE BOOL "Do not build DLPack mock target" FORCE)
-    add_subdirectory(${dlpack_SOURCE_DIR} "${PROJECT_BINARY_DIR}/extern/dlpack")
+    set(dlpack_ADDED ${dlpack_ADDED} PARENT_SCOPE)
+    set(dlpack_SOURCE_DIR ${dlpack_SOURCE_DIR} PARENT_SCOPE)
 endfunction()
 
-find_package(dlpack 0.5 QUIET)
+option(FETCH_DLPACK "Fetch DLPack without looking for it locally" OFF)
+
+if(NOT FETCH_DLPACK)
+    find_package(dlpack 0.5 QUIET)
+endif()
 
 if(dlpack_FOUND)
     message(STATUS "Found dlpack: ${dlpack_DIR} (version ${dlpack_VERSION})")
 else()
-    fetch_dlpack(0.7)
+    fetch_dlpack(0.8)
+    if(dlpack_ADDED)
+        add_library(dlpack INTERFACE)
+        add_library(dlpack::dlpack ALIAS dlpack)
+        target_include_directories(dlpack INTERFACE "${dlpack_SOURCE_DIR}/include")
+    endif()
 endif()

.shellcheckrc .trunk/config/.shellcheckrc

@@ -21,7 +21,9 @@ if(ENABLE_MPI)
    endif()
 endif()
 
-fix_cudart_rpath(${pybind11_MODULE_NAME})
+if(${HOOMD_VERSION} VERSION_LESS "4")
+    fix_cudart_rpath(${pybind11_MODULE_NAME})
+endif()
 
 # Install the library
 install(TARGETS ${pybind11_MODULE_NAME}

.trunk/trunk.yaml

@@ -28,7 +28,7 @@ static std::vector<PyTensorBundle> kPyCapsulesPool;
 
 inline PyCapsule enpycapsulate(DLManagedTensorPtr tensor, bool autodestruct = true)
 {
-    auto capsule = PyCapsule(tensor, kDLTensorCapsuleName, nullptr);
+    auto capsule = PyCapsule(tensor, kDLTensorCapsuleName);  // default destructor is nullptr
     if (autodestruct)
         PyCapsule_SetDestructor(
             capsule.ptr(),