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d4c06a2e2a
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Merge pull request #2027 from junghans/cmake_clean_up_plumed
USER-PLUMED: remove unused defines
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2020-04-27 16:12:58 -04:00 |
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f9b873db24
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Merge pull request #2032 from akohlmey/change-box-image-flags
Reset image flag(s) when changing from periodic to non-periodic
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2020-04-27 14:58:36 -04:00 |
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73ec2d8182
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fix typo in MPI_Allreduce call.
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2020-04-27 11:06:17 -04:00 |
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b04cc115f3
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document the image flag reset for switching boundaries
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2020-04-27 10:51:53 -04:00 |
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644f74c585
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when changing boundaries from periodic to non-periodic, we need to reset the image flags for these dimensions to 0
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2020-04-27 10:39:34 -04:00 |
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7fd50045fe
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USER-PLUMED: remove unused defines
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2020-04-25 10:16:58 -06:00 |
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72ff0dd87d
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Merge pull request #2004 from stanmoore1/kk_3.1
Update Kokkos library in LAMMPS to v3.1
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2020-04-24 18:35:53 -04:00 |
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5cbebddae6
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Merge pull request #2006 from ndtrung81/body-doc-fix
Fixed the doc page for fix wall/body/polyhedron
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2020-04-24 18:01:50 -04:00 |
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3f8efed1fd
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Merge pull request #2010 from akohlmey/collected-small-fixes
Collected bug fixes and small updates
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2020-04-24 17:44:49 -04:00 |
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5855d334e6
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Merge pull request #2014 from ellio167/kim_charge
Added changes to support SMs setting charges in kim_interactions
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2020-04-24 17:13:58 -04:00 |
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4dae4578ad
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Merge pull request #2018 from junghans/cmake_kim-api_find
cmake: move kim-api detection to cmake config
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2020-04-24 16:55:48 -04:00 |
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4890c328d9
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add comment to trigger jenkins rerun
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2020-04-24 13:21:38 -04:00 |
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08dc8e860e
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Merge pull request #2022 from junghans/github-template-comments
github templates: turn comments in real comments
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2020-04-24 13:18:40 -04:00 |
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e114a8d15b
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Revert accidental change
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2020-04-24 10:14:31 -06:00 |
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cb2a9e4329
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Clear sharedsize for flat method
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2020-04-24 10:10:22 -06:00 |
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47b06cf541
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github templates: turn comments in real comments
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2020-04-24 09:51:13 -06:00 |
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68dd6d0f19
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cmake: move kim-api detection to cmake config
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2020-04-23 09:20:38 -06:00 |
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fc10e885b2
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make description of eflux as a variable less convoluted
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2020-04-22 08:13:27 -04:00 |
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73bf1874c5
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update code owner entry for fix bond/react
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2020-04-22 08:12:56 -04:00 |
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48ab70f9ee
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avoid segfault when using compute_scalar() on the initial step and no scaling has yet been done.
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2020-04-22 07:30:06 -04:00 |
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5eccaecf9b
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use #include <cstdint> now that we require C++11
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2020-04-21 19:31:57 -04:00 |
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db4c6e4056
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update include file conventions since we no longer require C++98 for LAMMPS core files
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2020-04-21 19:31:18 -04:00 |
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0f9d8efe69
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state in external Kokkos error message the version 3.1 or later is required
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2020-04-21 12:50:27 -04:00 |
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ea31fc11a6
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add more explicit note about lack of support for pair styles in compute centroid/stress/atom
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2020-04-21 12:44:13 -04:00 |
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9f923c51f8
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update singularity definition files for ubuntu variants to enable more LAMMPS build options and features
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2020-04-21 12:07:34 -04:00 |
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3c144600a5
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update Kokkos related documentation for Kokkos 3.1 and refactor build info a bit
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2020-04-21 11:46:16 -04:00 |
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2348d6db62
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use HOSTARCH/HOST instead of CPUARCH/CPU to better distinguish from GPUARCH/GPU
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2020-04-21 08:30:16 -04:00 |
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729646d7b5
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update table of Kokkos supported archs and indicate HOST/GPU designation
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2020-04-21 08:27:00 -04:00 |
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2ac7bfc9cf
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rephrase note about kernel JIT recompilation and Kepler vs. the rest compatibility
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2020-04-21 08:26:01 -04:00 |
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0711232e5b
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Merge pull request #2000 from akohlmey/polymorphic-update
Update for pair style polymorphic from Xiaowang Zhou
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2020-04-20 17:14:47 -04:00 |
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0dfb1329be
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we must not write out per-type pair cutoff when long-range LJ is enabled
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2020-04-20 16:56:09 -04:00 |
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1c15ba88f3
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need to copy maxspecial and "extra" data to do a proper recreation
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2020-04-20 15:27:30 -04:00 |
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91153eaa1a
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Added changes to support SMs setting charges in kim_interactions
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2020-04-20 13:15:25 -05:00 |
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dcc074215d
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fix inconsistent memory allocate/free
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2020-04-20 06:04:33 -04:00 |
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42203bbc35
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fix two more typos
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2020-04-19 16:37:52 -04:00 |
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a7391d1e36
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small corrections/updates for the polymorphic pair style docs
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2020-04-18 10:14:38 -04:00 |
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1599d98425
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Fixed the doc page for fix wall/body/polyhedron
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2020-04-17 13:33:47 -05:00 |
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d3498591f3
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Merge branch 'master' of github.com:lammps/lammps into kk_3.1
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2020-04-17 12:01:32 -06:00 |
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822c396e3a
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Work around Kokkos issue
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2020-04-17 11:30:43 -06:00 |
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ba66f05a04
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some reformatting and minor cleanup of the documentation
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2020-04-16 19:14:42 -04:00 |
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42a59921f9
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fix spelling issues
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2020-04-16 19:04:26 -04:00 |
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21e9db6bdf
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Merge branch 'master' into polymorphic-update
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2020-04-16 18:18:41 -04:00 |
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4fa0186b68
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update docs to cleanly translate
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2020-04-16 18:17:38 -04:00 |
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0766350838
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Merge pull request #2003 from stanmoore1/dpd_error
Remove unnecessary error check in USER-DPD fix rx
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2020-04-16 16:49:29 -04:00 |
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8c54507371
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forward Kokkos library variables from CMake configuration for LAMMPS to the downloaded Kokkos library build
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2020-04-16 16:46:27 -04:00 |
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850bee2331
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update KOKKOS.cmake for Kokkos 3.1. no more patch needed.
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2020-04-16 15:39:53 -04:00 |
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b3c7c1f93c
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utils.h is not used anymore
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2020-04-16 15:13:21 -04:00 |
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348118317c
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Update Kokkos docs
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2020-04-16 12:36:43 -06:00 |
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f8f69996eb
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Remove obsolete note
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2020-04-16 11:49:03 -06:00 |
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19ac94e9a3
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remove @timmattox as a code owner of USER-DPD
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2020-04-16 13:15:41 -04:00 |
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