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Luthaf
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The code looks good overall, we do need to find a way to test it on CUDA in CI.
| """ | ||
| if ( | ||
| all(system.device.type == "cuda" for system in systems) | ||
| and all(options.full_list for options in requested_options) |
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Could we compute all full NL using nvalchemiops, and any half NL using vesin?
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I did it on purpose to allow for batching in the future. nvalchemiops already supports it (although the API is terrible so I didn't implement it to avoid making mistakes that would mess up the PET-MAD-1.5 release), vesin perhaps in the future
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I don't understand what you mean. Batching would be over systems anyway, right? There would still be a loop over NL options?
Co-Authored-By: Guillaume Fraux <guillaume.fraux@epfl.ch>
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As in the title
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