- 17 Sep, 2025 1 commit
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Peter Eastman authored
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- 30 Aug, 2025 1 commit
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Peter Eastman authored
* Big fix to QTB * Fixed race condition
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- 11 Aug, 2025 1 commit
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Peter Eastman authored
* Began implementing QTBIntegrator * Adaptation and deconvolution * Continuing reference implementation * Continuing to implement QTBIntegrator * Use common thread pool * More tests, documentation, and threading * Fix segfault * Serialize adapted friction when creating a State * Beginning of GPU implementation * Added missing files * Bug fixes * Fixed inverse FFT * Continuing GPU implementation * Checkpointing * Bug fixes * Test cases run faster * Changes needed for latest main branch * Minor optimizations * Documentation * Fixed atom reordering * Added parahydrogen test case * Workaround for bug in Microsoft's compiler * Added a Python test * Normalize kernel in deconvolution * Minor documentation improvements
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