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00bb566893
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enforce that the number of neighbors cannot be negative (e.g. w/o neighbor list)
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2022-05-06 17:45:01 -04:00 |
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56e36a5df5
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Merge pull request #2988 from stanmoore1/coo_opt
Add optimized version of compute orientorder/atom from Tomas Oppelstr…
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2022-05-06 17:11:24 -04:00 |
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21d3de65e6
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fix typos
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2022-05-06 17:05:18 -04:00 |
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767f512dcf
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add "make ni" alias to "make no-installed"
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2022-05-06 17:05:03 -04:00 |
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907bc7eaa5
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switch to using wall time
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2022-05-06 16:58:28 -04:00 |
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051c243cfc
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small programming style upgrade, apply clang-format, silence compiler warnings
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2022-05-06 16:44:13 -04:00 |
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905034893c
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finished testing of new delete_atoms options
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2022-05-06 14:15:41 -06:00 |
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6432660bc9
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Merge branch 'develop' of https://github.com/lammps/lammps into coo_opt
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2022-05-06 13:24:14 -06:00 |
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6e78269612
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whitespace
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2022-05-06 15:11:15 -04:00 |
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81a8b0cf85
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Add Kokkos HIP preset
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2022-05-06 12:40:12 -06:00 |
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613ef04357
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Merge branch 'develop' into timer-variable
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2022-05-06 14:27:52 -04:00 |
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5986e11d43
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.6.0
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2022-05-06 12:04:00 -06:00 |
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97012f2aaa
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correct classification of electrode package, as it requires BLAS/LAPACK
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2022-05-06 13:57:26 -04:00 |
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62a819d7b6
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Tweak launch bounds to improve GPU performance
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2022-05-06 13:37:05 -04:00 |
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3bb9c64f9e
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update .gitignore and move electrode package for dependency on KSPACE
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2022-05-06 13:35:51 -04:00 |
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78f2907cbb
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implement a "make no-installed" command
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2022-05-06 13:35:21 -04:00 |
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f3fcd16628
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adding of timer-style variables and associated doc pages
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2022-05-06 11:21:36 -06:00 |
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580e01535a
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Update Kokkos AMD Makefiles
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2022-05-06 13:04:58 -04:00 |
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8e423f07c5
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-05-06 12:37:34 -04:00 |
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2549b86d76
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update/correct docs for support of compiling LAMMPS with visual studio on windows
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2022-05-06 12:37:28 -04:00 |
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ae73a9b7f7
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Revert back to original code in npair_ssa_kokkos.h
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2022-05-06 10:05:57 -06:00 |
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73670dafc7
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Merge branch 'develop' into collected-small-changes
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2022-05-06 11:45:51 -04:00 |
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aae44892c0
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consolidate all FFT related redundant defines and typedefs in a single header
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2022-05-06 11:27:17 -04:00 |
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6ec169fa9d
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Fix warnings in Kokkos package
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2022-05-06 08:23:45 -06:00 |
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a35a2441ce
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-05-06 04:48:19 -04:00 |
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abefff828d
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plug memory leak
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2022-05-06 04:39:38 -04:00 |
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71185b9f98
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fix error message
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2022-05-06 01:02:40 -04:00 |
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8079f014bc
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final tweaks
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2022-05-06 00:47:35 -04:00 |
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773e3a87d9
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add docs for create_atoms mesh
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2022-05-06 00:47:05 -04:00 |
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ff21142042
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Merge remote-tracking branch 'github/develop' into create-atoms-mesh
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2022-05-05 23:02:53 -04:00 |
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bd373d6038
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Merge pull request #3119 from erozic/feature-create-atoms-exclude
Feature create atoms overlap
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2022-05-05 22:42:40 -04:00 |
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7601a5c0fb
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correct/improve formatting
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2022-05-05 22:20:43 -04:00 |
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8ed401ce12
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spelling
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2022-05-05 21:34:31 -04:00 |
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664943589e
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Merge remote-tracking branch 'github/develop' into feature-create-atoms-exclude
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2022-05-05 21:09:39 -04:00 |
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8dbfc0799c
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whitespace
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2022-05-05 20:15:36 -04:00 |
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46d638af0c
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Merge branch 'feature-create-atoms-exclude' of https://github.com/erozic/lammps into feature-create-atoms-exclude
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2022-05-06 01:48:37 +02:00 |
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ae230a33f5
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Bug fix (user_quat initial value not set)
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2022-05-06 01:47:45 +02:00 |
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d4f212183e
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initial exact logic for delete_atoms partial
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2022-05-05 17:45:42 -06:00 |
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568e9c5878
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Merge pull request #3237 from emilyviolet/hipfft
Add support for hipFFT with PPPMKokkos
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2022-05-05 19:39:52 -04:00 |
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5784fab588
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starting to add timer-style variable
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2022-05-05 17:04:50 -06:00 |
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484a7c5db0
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tweaked comments
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2022-05-05 16:22:19 -06:00 |
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7071f819d0
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Header fix (add_molecule)
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2022-05-05 23:53:14 +02:00 |
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93c0f09c31
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Logic fix in random-overlap and comment implemented
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2022-05-05 23:35:11 +02:00 |
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e5e3478afd
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Update CMake
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2022-05-05 12:30:37 -06:00 |
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bee7b09377
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fix cut-n-paste bug
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2022-05-05 14:05:22 -04:00 |
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3b68c0ea24
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Update Makefile comment
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2022-05-05 14:02:29 -04:00 |
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b79c0bc7b4
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Update Kokkos library in LAMMPS to v3.6.0
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2022-05-05 11:44:47 -06:00 |
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3b9389e86c
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Update .gitignore
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2022-05-05 12:23:52 -04:00 |
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2c95f84acc
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Tweak error messages
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2022-05-05 12:17:00 -04:00 |
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c05af749df
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Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
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2022-05-05 12:15:28 -04:00 |
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