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Msd gpu supports #299

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Msd gpu supports #299

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yfhuang93
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New file: wicks_gpu.

Files with major changes: local_energy_wicks, green_function_multi_det, overlap.

First working version here. I'll add versions with more memory flexibility later.

fdmalone
fdmalone reviewed Mar 30, 2024
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fdmalone
fdmalone requested changes Mar 30, 2024
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Thanks for the contributions!

@yfhuang93 yfhuang93 mentioned this pull request Apr 21, 2024
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linusjoonho
linusjoonho requested changes Aug 31, 2024
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@linusjoonho
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@yfhuang93 would you fix the merge failures at your earliest convenience? Thank you!

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@yfhuang93 would you fix the merge failures at your earliest convenience? Thank you!

I forgot to add cupy to requirements.txt and maybe that's why pytests have all the "no module named cupy" errors. I hope this time it works fine.

@linusjoonho linusjoonho self-requested a review September 5, 2024 02:40
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linusjoonho reviewed Sep 5, 2024
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cupy should not be required.

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@fdmalone fdmalone Awaiting requested review from fdmalone

@linusjoonho linusjoonho Awaiting requested review from linusjoonho

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@yfhuang93 @linusjoonho @fdmalone