README.md

Cartesian sinc discrete-variable representation (DVR) matrix elements

Implementation of the 3D Cartesian sinc DVR basis from the paper by Jones et al..

Testing different device geometries

To test locally different device geometries, the XLA_FLAGS from jax can be used. For example, to emulate 9 devices do

export XLA_FLAGS='--xla_force_host_platform_device_count=9'

or, alternatively at the top of the script with

import os
os.environ['XLA_FLAGS'] = '--xla_force_host_platform_device_count=9'

Installation

As Jax requires a specification of the device to be used, we have included this in the installation of sinc-dvr as well. For a local installation using jaxlib on the CPU this consists of:

pip install -e ".[cpu]"

Instead of cpu the same flags as for jax can be specified. For example, using CUDA version 12 with binaries built from pip can be installed via:

pip install -e ".[cuda12_pip]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html

Here the link after -f is needed by Jax to find the correct CUDA components.

Testing

To run the tests call:

python -m unittest

Note that the tests emulate several devices using the XLA_FLAGS environment variable from above. This does not seem to supported on the GPU, so the tests should be run using the CPU.