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
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
make. External components
compile and link against a HOOMD-blue installation with a separate invocation of
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
The HOOMD-Blue source provides an example component template in the
demonstrates how to add a new
update command with both CPU and GPU implementations. Use this as a template when
developing your component.
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
▶ 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.
To compile an external component, you must first install HOOMD-blue. Then, configure your component with
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.