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,
hoomd.hpmc component enables hard particle Monte Carlo methods with HOOMD-blue.
Compile and install components built-in or as external components. The HOOMD-blue build process compiles all core and built-in components together, requiring one only one set of configure, make, and install commands. External components compile and link against a HOOMD-blue installation from a separate build directory with their own set of configure, make, and install commands. You may compile a component 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 example component templates in the
updater_plugin demonstrates how to add a new
update command with both CPU and GPU
pair_plugin shows how to add a new MD pair potential.
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
directory to compile it as a built-in component:
$ ln -s <path-to-component>/<component> hoomd-blue/hoomd/<component>
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 CMake and install it into the hoomd python library. Point
CMAKE_PREFIX_PATH at your virtual
environment (if needed) so that cmake can find HOOMD-blue:
$ cmake -B build/<component> -S <path-to-component> $ cmake --build build/<component> $ cmake --install build/<component>
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.