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Add dpnblist package with CUDA support

Open okihane opened this issue 1 year ago • 0 comments

This PR introduces the following changes:

  • New Directory: Added the source code to the dmff/dpnblist directory. The package can be installed as a dependency using the command pip install .. This allows for the automatic detection of CUDA environment to compile a CUDA version of dpnblist if available.

  • Class Addition: Modified common/nblist.py by adding a NeighborListDp class. This new class functions similarly to the NeighborListFreud class, providing an alternative for users.

Rationale

The addition of dpnblist aims to enhance the project by providing a package that can leverage CUDA for improved performance when available. The NeighborListDp class offers an additional option for users who require different neighbor list functionalities.

okihane avatar Dec 25 '24 16:12 okihane