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Better GPU total energy and print GPU energy drift #40

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merged 2 commits into from
Aug 4, 2024

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Zhaoli2042
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   1.0 VDW, Real, and Fourier (Ewald summation)
   1.1 added GPU DRIFT at the end of the file
   1.2 works for multiple framework components (for example, extra-framework molecules)
2. Fixed Widom Insertion (and henry's constant). More testing/bug-fix going on.
@Zhaoli2042 Zhaoli2042 merged commit 1bd9756 into snurr-group:main Aug 4, 2024
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