Components

Extend HOOMD-blue with a component implemented in C++ for performance-critical tasks, such as pair potential evaluation. A component provides a number of related functionalities. For example, the hoomd.hpmc component enables hard particle Monte Carlo methods with HOOMD-blue.

Components can be compiled and installed as built-in components or as external components. The build process compiles HOOMD-blue and all built-in components together, requiring one cmake and make. External components compile and link against a HOOMD-blue installation with a separate invocation of cmake and make install. A properly configured component may be compiled either way. When the end user is compiling HOOMD-blue and components from source, built-in components compile and install everything at once which minimizes chances for errors (e.g. building HOOMD-blue against python 3.6, but the component against python 3.7). External components provide more flexibility for packaging purposes.

The HOOMD-Blue source provides an example component template in the example_plugin subdirectory. example_plugin demonstrates how to add a new update command with both CPU and GPU implementations. Use this as a template when developing your component.

Built-in components

You can fork HOOMD-blue and add your component directly, or you can create a separate source repository for your component. Create a symbolic link to the component in the hoomd source directory to compile it as a built-in component:

$  cd /path/to/hoomd-blue/hoomd
$  ln -s /path/to/your_component/your_component your_component
$  cd ../build
$  make

Built-in components may be used directly from the build directory or installed.

External components

To compile an external component, you must first install HOOMD-blue. Then, configure your component with cmake and make install it into the hoomd python library. Point CMAKE_PREFIX_PATH at your virtual environment (if needed) so that cmake can find HOOMD:

$  cd /path/to/your_component
$  mkdir build && cd build
$  CMAKE_PREFIX_PATH=/path/to/virtual/environment cmake ..
$  make install

The component build environment, including the compiler, CUDA, MPI, python, and other libraries, must match exactly with those used to build HOOMD-blue.

External components must be installed before use.