- Dec 31, 2018
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Alperen, Abdullah authored
Merge branch 'full-far-nbrs-list-charge-matrix' of https://gitlab.msu.edu/SParTA/PuReMD into full-far-nbrs-list-charge-matrix
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Alperen, Abdullah authored
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Kurt A. O'Hearn authored
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- Dec 28, 2018
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Alperen, Abdullah authored
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- Dec 27, 2018
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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- Dec 23, 2018
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Kurt A. O'Hearn authored
Merge branch 'full-far-nbrs-list-charge-matrix' of https://gitlab.msu.edu/SParTA/PuReMD into full-far-nbrs-list-charge-matrix.
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Kurt A. O'Hearn authored
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- Dec 22, 2018
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Alperen, Abdullah authored
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Kurt A. O'Hearn authored
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- Dec 21, 2018
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Alperen, Abdullah authored
PuReMD: split Init_Forces into 3 functions: Init_Distance, Init_CM and Init_Bond, and add timings for those functions
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- Dec 19, 2018
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Kurt A. O'Hearn authored
PuReMD-old: fix timing issues. Remove fine-grained timing of Init_Forces due to high overhead. Disable SAI preconditioner optimization of changing far nbr list and matrix formats based on preconditioner refactoring step (not working). Tweak to not product numeric overflow when setting up SAI preconditioner (pivot sampling).
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- Dec 17, 2018
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Alperen, Abdullah authored
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- Dec 16, 2018
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Alperen, Abdullah authored
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- Dec 15, 2018
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Alperen, Abdullah authored
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- Dec 13, 2018
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Kurt A. O'Hearn authored
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Alperen, Abdullah authored
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- Dec 12, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Alperen, Abdullah authored
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- Dec 04, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
PuReMD-old: more clean-up of linear algebra code. Remove or conditionally enable debugging code (DEBUG preprocessor). Fix memory leak in SAI setup. Better memory allocation checks.
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- Nov 30, 2018
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Alperen, Abdullah authored
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- Nov 27, 2018
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Alperen, Abdullah authored
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Kurt A. O'Hearn authored
PuReMD-old: remove non-source junk files. Clean-up to remove debugging code for neutral territory. Conditionally toggle SpMV implementation (Sparse_MatVec) debugging on if neutral territory is selected.
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- Nov 26, 2018
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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- Nov 23, 2018
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Alperen, Abdullah authored
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- Nov 22, 2018
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Alperen, Abdullah authored
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- Nov 09, 2018
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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- Nov 08, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
Merge branch 'full-far-nbrs-list-charge-matrix' into full-far-nbrs-list-charge-matrix-half-full-refactor.
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Kurt A. O'Hearn authored
Merge branch 'full-far-nbrs-list-charge-matrix-half-full-refactor' into full-far-nbrs-list-charge-matrix-half-full-refactor2.
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Kurt A. O'Hearn authored
Fix issue with bonds list ordering leading to different torsion and conjugation energies due to changing the far neighbors list to a full list.
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- Nov 07, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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