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98efb19e79
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simplify and modernize. apply clang-format.
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2023-04-16 12:23:42 -04:00 |
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8086228976
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make communicator protected and use accessor instead. simplify
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2023-04-15 21:54:13 -04:00 |
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baeed85468
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update CMake files
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2023-04-15 18:03:09 -04:00 |
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0cd5ae5f2e
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remove -DLAMMPS_EXCEPTIONS and always enable the corresponding code paths
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2023-04-15 17:49:08 -04:00 |
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e506dd738b
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Merge pull request #3733 from stanmoore1/kk_pace_bug
Fix bug in Kokkos PACE
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2023-04-13 19:15:51 -04:00 |
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24365d7353
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Allow UVM to compile
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2023-04-13 12:33:44 -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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a9c686dfcc
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Merge pull request #3729 from GenieTim/absmax-absmin-reduce
Introduce compute reduce minabs and maxabs
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2023-04-12 18:24:15 -04:00 |
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09a9951c69
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whitespace
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2023-04-12 17:21:02 -04:00 |
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56b5291529
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Merge pull request #1394 from valleymouth/granular-kokkos
Kokkos exchange comm for fixes
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2023-04-12 14:59:14 -04:00 |
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4e33b1b867
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Fix implementation of absmax
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2023-04-12 09:28:15 +02:00 |
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7a32152ee5
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Implement maxabs and minabs atom reduction operations
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2023-04-12 09:28:04 +02:00 |
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382c09abcb
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Use correct var
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2023-04-11 16:55:45 -06:00 |
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12731f23a7
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Fix more issues
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2023-04-11 16:51:04 -06:00 |
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4a760f5e81
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Fix another bug
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2023-04-11 15:05:08 -06:00 |
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3249d9eba3
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Fix bug in new code
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2023-04-11 11:41:14 -06:00 |
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dc4e4e6329
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More tweaks
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2023-04-10 14:01:01 -06:00 |
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9a1250a9d7
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Merge branch 'develop' of https://github.com/lammps/lammps into granular-kokkos
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2023-04-10 12:46:13 -06:00 |
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ff5b4e971d
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Merge pull request #3725 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-04-10 13:53:16 -04:00 |
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96b696450c
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Fix GPU issues
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2023-04-10 11:03:54 -06:00 |
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96f3c88f0f
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Merge pull request #3714 from akohlmey/pair-lj-lepton-sphere
New pair styles lj/cut/sphere. lj/expand/sphere and lepton/sphere
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2023-04-10 12:14:17 -04:00 |
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13c4e4e8f2
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Merge pull request #3728 from jtclemm/granular-updates
Patching various bugs in GRANULAR
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2023-04-10 11:11:39 -04:00 |
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415be03f6c
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improve dependency processing
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2023-04-10 09:26:49 -04:00 |
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bc4d664f2b
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Fully integrate cross-compiling Plumed2 lib into CMake build system
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2023-04-10 07:23:46 -04:00 |
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f84a31dfdf
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change folder for patches, so we can set PLUMED_ROOT accordigly
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2023-04-09 01:46:58 -04:00 |
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71700b8765
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use explicit target to update/copy precompiled plumed files
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2023-04-08 18:07:03 -04:00 |
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891c284754
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avoid static code analysis warnings
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2023-04-08 16:38:39 -04:00 |
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d71de7cc38
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handle exceptions in destructors
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2023-04-08 16:36:52 -04:00 |
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d5680f0c6d
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fix typo
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2023-04-08 15:44:56 -04:00 |
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a6a8f2c451
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more tweaks for cross-compiling plumed for windows
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2023-04-08 15:28:18 -04:00 |
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a98a77041e
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add option to include PLUMED into cross-compiled Windows binaries
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2023-04-08 15:05:46 -04:00 |
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f7d6592aa6
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avoid crash in Pair::single() test on certain inpus
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2023-04-08 04:00:10 -04:00 |
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fbf1fcc605
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small corrections. remove redundant statement.
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2023-04-07 23:48:58 -04:00 |
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227e41e50b
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spelling
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2023-04-07 23:45:47 -04:00 |
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c03ff3b61a
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fix broken link
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2023-04-07 23:45:40 -04:00 |
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37eb81799e
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update docs, examples, and add performance numbers and version tags
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2023-04-07 23:23:50 -04:00 |
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70f1d17495
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implement lj/expand/sphere
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2023-04-07 18:33:06 -04:00 |
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8085d34b40
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fix cutoff argument parsing bug
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2023-04-07 18:19:37 -04:00 |
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6b2896db75
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update
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2023-04-07 18:19:18 -04:00 |
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6ce9e2283e
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enable and apply clang-format
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2023-04-07 18:19:06 -04:00 |
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1e531cb25d
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Merge pull request #3726 from rbberger/cmake_kokkos_hipfft
Add missing hipFFT dependency CMake logic
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2023-04-07 11:37:59 -04:00 |
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317c7761d4
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cmake: Skip OpenMP version check for (AMD)Clang
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2023-04-07 00:18:55 -06:00 |
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4e8038a4f5
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Add DetectHIPInstallation.cmake
Extending CMAKE_PREFIX_PATH is needed in both GPU and KOKKOS package to
make HIP CMake available.
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2023-04-06 23:17:23 -06:00 |
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3950765e8f
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Add missing hipfft-dev to ROCm containers
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2023-04-06 22:44:07 -06:00 |
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ebb8eee941
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cmake: use find_package for hipfft dependency
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2023-04-06 21:12:25 -06:00 |
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dd5763cd3a
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Fixing interation cutoff in gran wall/region, rerunning relevant examples
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2023-04-06 13:58:06 -06:00 |
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ad72e9f6ea
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Fixing temperature set command and adding check for neighbor size in pair granular
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2023-04-06 13:16:46 -06:00 |
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b202f7b3d5
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Minor style changes
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2023-04-06 12:55:45 -06:00 |
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fbea0af29b
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Adding J Monti's corrections to contact area/JKR
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2023-04-06 12:39:08 -06:00 |
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4c403e5b71
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close and finalize LAMMPS instance in MLIAP example python scripts
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2023-04-06 12:58:30 -04:00 |
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