Enable force calculations on GPU runs #1031
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Not awesome, but ok, let's do it like this for now. |
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Unfortunately, when attempting to calculate forces with DFTK's GPU architecture, the program simply crashes. This PR fixes this issue in the simplest way possible: the offending operations are executed on the CPU, and the data is moved back and forth. While this may not be optimal, it makes the application usable. Future profiling/benchmarking will reveal whether optimization is necessary.
This was thoroughly tested, including in combination with
GeometryOptimization. Added a couple of regression tests for forces on GPUs as well.