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7e31a4f482
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Simplify view deallocation code
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2024-09-23 16:14:06 -06:00 |
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2e05cfeea9
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Small code cleanup
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2024-09-23 15:12:30 -06:00 |
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34cd8ad3bc
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Small cleanup
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2024-02-06 11:01:42 -07:00 |
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db45c23d69
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silence compiler warnings
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2024-01-10 11:52:09 -05:00 |
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66a5f56682
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whitespace
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2024-01-03 14:13:11 -07:00 |
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377450882e
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Port changes to pair_pace_extrapolation_kokkos, unify code
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2024-01-03 14:10:29 -07:00 |
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817c7bac18
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Optimize Kokkos PACE pair style for GPUs
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2024-01-03 10:11:30 -07:00 |
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69fb814b33
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Remove duplicated code, small whitespace tweaks
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2023-12-04 17:31:38 -07:00 |
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631dcc36de
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BUGFIX: TagPairPACEComputeNeigh - explicitly check if atom has neighbours (ncount>0), only them run parallel_reduce, otherwise set d_d_min and d_jj_min to default values
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2023-11-27 23:51:51 +01:00 |
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c0631c9bd2
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add per-atom array corerep_factor to all four pair styles: pace, pace/extrapolation, pace/kk, pace/extrapolation/kk
upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
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2023-11-25 23:04:18 +01:00 |
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77549414ae
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- implementation of ZBL-core repulsion with smooth transition from ACE to ZBL + Kokkos implementation
- automatic BBasis(.yaml) to CTildeBasis(.yace) conversion for pair_pace
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2023-11-22 10:19:18 +01:00 |
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b38e828c49
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Prevent segfault with unsupported radial basis
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2023-10-05 22:51:48 -06:00 |
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8a118b6f17
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Merge pull request #16 from rbberger/kk_cpp17_update
Cleanups and HIP bugfix
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2023-04-24 09:01:59 -06:00 |
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65a42d3921
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kokkos: make use of NeedDup_v
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2023-04-22 17:05:05 -06:00 |
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88909114a4
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kokkos: make use of AtomicDup_v
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2023-04-22 16:33:25 -06:00 |
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d3b48a9346
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kokkos: use std::enable_if_t and std::is_same_v
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2023-04-22 16:20:04 -06:00 |
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9279f6b385
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Fix bug in Kokkos version of PACE
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2023-04-13 12:33:31 -06:00 |
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87a8cfe299
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- replace #include "ace-evaluator/ace_radial.h" in pair_pace_kokkos.h and pair_pace_extrapolation_kokkos.h with forward declaration "class SplineInterpolator;"
- move SplineInterpolatorKokkos::operator=(const SplineInterpolator &spline) to .cpp files
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2023-01-04 12:46:50 +01:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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281a05277b
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use updated pace library and update include statements accordingly
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2022-10-10 15:04:35 -04:00 |
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927287e3e5
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fixes from clang-tidy
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2022-06-14 14:06:11 -04:00 |
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06ad119844
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Initial refactor of view allocation in Kokkos package
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2022-05-18 17:15:36 -06:00 |
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15a727a7ff
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avoid segfaults with Kokkos threads
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2022-05-17 23:41:46 -04:00 |
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3eea2463a1
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Tweak error message
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2022-05-12 16:00:22 -06:00 |
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d207d53fd1
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whitespace
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2022-05-12 15:34:08 -06:00 |
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d7bad09d35
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Add Kokkos version of ML-PACE
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2022-05-12 15:25:07 -06:00 |
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