Add dpnblist package with CUDA support #192
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This PR introduces the following changes:
New Directory: Added the source code to the
dmff/dpnblistdirectory. The package can be installed as a dependency using the commandpip install .. This allows for the automatic detection of CUDA environment to compile a CUDA version of dpnblist if available.Class Addition: Modified
common/nblist.pyby adding aNeighborListDpclass. This new class functions similarly to theNeighborListFreudclass, providing an alternative for users.Rationale
The addition of
dpnblistaims to enhance the project by providing a package that can leverage CUDA for improved performance when available. TheNeighborListDpclass offers an additional option for users who require different neighbor list functionalities.