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2b1a93bd15
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expand accelerator output options
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2021-01-11 23:18:10 -05:00 |
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56909e88b1
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implement accelerator introspection for GPU package
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2021-01-11 17:03:23 -05:00 |
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c5298c24be
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start creating API for querying accelerator package features
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2021-01-11 11:08:22 -05:00 |
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4758e43a2e
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add support for setting -DLMP_GPU when the GPU package is installed
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2021-01-11 10:18:09 -05:00 |
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102a6eba79
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Merge pull request #2506 from lammps/fft-flip-sign
Flip sign convention for FFTs used by KSpace methods
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2021-01-08 12:09:34 -05:00 |
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acb7cab150
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whitespace
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2021-01-07 21:52:09 -07:00 |
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91252176af
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Cleanup
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2021-01-07 21:49:25 -07:00 |
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7abab6dd0f
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Fix bug in Kokkos PPPM per-atom introduced by 985fc86aa3
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2021-01-07 21:36:59 -07:00 |
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99ecefca63
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Don't use the enum in fft3d_kokkos.cpp so as to match fft3d.cpp
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2021-01-07 11:16:57 -07:00 |
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21a0d26c4a
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cuFFT uses reverse notation
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2021-01-07 11:08:48 -07:00 |
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77b19b7ce5
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Merge branch 'master' into fft-flip-sign
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2021-01-07 10:16:26 -07:00 |
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dec574babf
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Flip sign in pppm_kokkos
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2021-01-07 09:52:40 -07:00 |
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21bffd5258
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Fix compile error
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2021-01-07 08:48:41 -07:00 |
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3c36737607
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Merge pull request #2547 from akohlmey/collected-small-changes
Collected small fixes and code formatting updates
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2021-01-06 11:13:49 -05:00 |
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cf841e99c4
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change '){' tp ') {'
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2021-01-05 15:45:52 -05:00 |
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e42845799d
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more consistent formatting for conditionals and loops
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2021-01-05 15:42:35 -05:00 |
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ae3bcff4b6
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Merge branch 'master' into collected-small-changes
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2021-01-05 15:24:00 -05:00 |
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d6ff307390
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Merge pull request #2532 from stanmoore1/kk_pair_fix_comm
Add more granular control of Kokkos pair and fix comm
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2021-01-05 15:20:50 -05:00 |
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74a1e9f272
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Merge pull request #2549 from weinbe2/fea-snap-ui-aosoa
Kokkos SNAP optimizations --- Recursive polynomial evaluation optimizations, improved parallelism, various C++11-isms
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2021-01-05 15:17:26 -05:00 |
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fffbb8ac7f
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Switch 'real' to 'real_type'
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2021-01-05 09:08:57 -07:00 |
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12ccc00ac9
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Formatting tweak
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2021-01-05 08:34:08 -07:00 |
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973c230185
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Update chunksize
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2021-01-05 08:29:47 -07:00 |
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df01bbc016
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provide input script backward compatibility w/o documenting the old option
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2021-01-04 23:28:58 -05:00 |
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e0f8d01176
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Whitespace fix.
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2021-01-04 19:33:31 -05:00 |
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80d992a5ac
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Replies to PR review: comment and variable name clean-up.
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2021-01-04 19:06:03 -05:00 |
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4d96b068de
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properly initialize pointers to be freed
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2021-01-04 11:01:12 -05:00 |
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f00ca10b1e
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PR-specific whitespace fixes.
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2020-12-30 15:35:37 -05:00 |
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5b34d58e48
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Removed kokkos_type.h include from pair_snap_kokkos.h
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2020-12-30 15:01:56 -05:00 |
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b08582de69
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fix bond/react buffer overflow: must not use sprintf to write to char variable
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2020-12-30 09:55:46 -05:00 |
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51a20175c9
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more code formatting consistency changes for loops and conditionals
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2020-12-30 09:47:45 -05:00 |
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28de7e351a
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fix off-by-one bug (arrhenius type constraint uses 5 parameters)
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2020-12-30 09:23:47 -05:00 |
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4f5192fa86
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silence compiler warnings
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2020-12-30 09:21:11 -05:00 |
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382ade15fe
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more consistent formatting of for/while loops and if statements
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2020-12-30 09:09:08 -05:00 |
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eef28b58ab
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remove extra word
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2020-12-30 08:55:32 -05:00 |
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0e83e792d0
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add false positives
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2020-12-29 20:31:00 -05:00 |
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bc0b963f98
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remove extra empty line
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2020-12-29 20:25:42 -05:00 |
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840dd61095
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Further optimized algorithm for computing the Wigner U matrices and derivatives thereof. Replaced explicit double within the SNAP kernels with a compile-time "real" type. Optimized GPU compressed neighbor build within SNAP.
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2020-12-29 14:23:58 -05:00 |
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fec52f6a48
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make CMake script formatting more consistent
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2020-12-29 10:40:39 -05:00 |
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76cb49d0a0
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silence compiler warnings
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2020-12-29 10:31:35 -05:00 |
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086ac30267
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whitespace
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2020-12-29 10:21:14 -05:00 |
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427d037747
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Merge pull request #2508 from athomps/mliappy3
Add support for Python based models to the MLIAP package
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2020-12-29 09:59:43 -05:00 |
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5dc868ec30
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whitespace
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2020-12-28 09:37:13 -05:00 |
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cbc6197891
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also flip sign on 1d timing FFTs
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2020-12-24 16:10:03 -07:00 |
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a4897d38b9
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Tweak sync/modify in pair_multi_lucy_rx_kokkos
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2020-12-24 10:36:24 -07:00 |
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4382529158
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Fix sync/modify issues in fix_qeq
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2020-12-24 10:28:52 -07:00 |
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ab5a1f229e
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Merge pull request #2538 from akohlmey/next-patch-release
Step version strings for the next patch release
patch_24Dec2020
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2020-12-24 10:30:13 -05:00 |
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3ada956897
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Merge branch 'master' of https://github.com/lammps/lammps into kk_pair_fix_comm
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2020-12-24 08:08:19 -07:00 |
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ddeae8a3ba
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step version string one more time
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2020-12-23 20:15:52 -05:00 |
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fb1cc56b2b
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Merge pull request #2542 from akohlmey/plumed-update-to-2.7
Add support plumed2 library version 2.7.0
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2020-12-23 19:06:44 -05:00 |
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41d6648ac9
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Merge pull request #2504 from jrgissing/bond/react-add-logic-to-constraints
Bond/react: add logic to constraints
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2020-12-23 15:39:30 -05:00 |
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