Initial GPU port of xtb #342
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Thanks I will have a look ASAP |
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This pull request adds initial GPU support to xtb using OpenACC and cuSOLVER. Routines that now have GPU support are:
build_SDQH0d4_gradientGPU and cuSOLVER support can be enabled/disabled through meson build options (
meson_options.txt). All tests pass except those that were previously failing with the NVIDIA/PGI compilers (tested with PGI 19.10 and NVFORTRAN 20.7).