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5dc9a570fa
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Merge branch 'develop' into pair_style_tutorial
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2023-03-14 10:10:52 -04:00 |
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e4ad330c2b
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Merge pull request #3675 from wmbrownIntel/mar2023_gpu_misc
Misc Improvements to GPU Package
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2023-03-13 21:43:08 -04:00 |
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92302d0f22
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Merge branch 'develop' into mar2023_gpu_misc
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2023-03-13 19:02:20 -04:00 |
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2d8936068e
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Merge pull request #3679 from ndtrung81/dielectric-bugfixes
Dielectric package doc update and bugfix
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2023-03-13 18:27:50 -04:00 |
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6bec23e7db
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Merge pull request #3668 from evoyiatzis/master
Implementation of analytical expressions for Born matrix
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2023-03-13 17:19:05 -04:00 |
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8353c8336c
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small tweaks
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2023-03-13 15:31:45 -04:00 |
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961c847c00
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Merge branch 'develop' into pair_style_tutorial
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2023-03-13 15:21:15 -04:00 |
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7b07fe04c8
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Merge pull request #3663 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-03-10 22:24:56 -05:00 |
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2b6c2e07a4
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add -help flag and help message output. step version number. update docs.
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2023-03-10 21:26:40 -05:00 |
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80233f353f
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port UTF-8 to ASCII substitution to msi2lmp and apply to reading .frc files
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2023-03-10 20:56:55 -05:00 |
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2dad2586f1
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update help message
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2023-03-10 20:16:39 -05:00 |
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b75a8e5d31
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Merge branch 'develop' into collected-small-changes
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2023-03-10 19:10:44 -05:00 |
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d28c3cf674
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Merge pull request #3680 from akohlmey/cmake-fixup-linking
Address double linking issue with Kokkos libraries
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2023-03-10 19:07:55 -05:00 |
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233c55337c
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fix typo
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2023-03-10 12:35:17 -05:00 |
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e8871d990a
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clarify
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2023-03-10 09:16:00 -05:00 |
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d5f6c7e0be
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Implement born_matrix in pair_lj_cut_coul_cut.cpp
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2023-03-09 10:06:04 +02:00 |
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544a4e3d7f
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Include method declaration in pair_lj_cut_coul_cut.h
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2023-03-09 10:03:57 +02:00 |
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7da2f62bf6
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Implement born_matrix in pair_nm_cut_coul_cut.cpp
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2023-03-09 08:33:57 +02:00 |
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0088607bc7
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Include method declaration in pair_nm_cut_coul_cut.h
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2023-03-09 08:31:44 +02:00 |
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4b434c9a03
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remove ifdefs
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2023-03-08 18:40:29 -05:00 |
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189be4625e
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improve/correct error messages for fix efield
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2023-03-08 18:25:58 -05:00 |
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c3c99b701c
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correct underline
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2023-03-08 07:21:21 -05:00 |
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7e1a21ad6e
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Merge branch 'patch-1' of github.com:alanhsieh4444/lammps into collected-small-changes
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2023-03-08 07:19:55 -05:00 |
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c96ac858bf
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GPU Package: Adding JIT test for OpenCL prefetch support.
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2023-03-07 21:43:19 -08:00 |
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451f3f71b8
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Update molecule.rst
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2023-03-08 13:37:46 +08:00 |
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381d0445ed
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fix spelling issues
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2023-03-07 19:41:50 -05:00 |
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68ed9ec85e
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Merge branch 'develop' into collected-small-changes
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2023-03-07 19:39:26 -05:00 |
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01c03bddf6
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improve style mismatch warning messages in read_data
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2023-03-07 15:27:29 -05:00 |
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c2d0734bc4
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rerun updated examples and record log files
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2023-03-07 14:36:56 -05:00 |
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b21d915a7c
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simplify
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2023-03-07 13:52:34 -05:00 |
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2aa0e76ad9
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avoid linking errors due to nvcc wrapper warning silencing.
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2023-03-07 13:52:12 -05:00 |
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2a3d0458d5
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simplify
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2023-03-07 13:47:39 -05:00 |
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19a3e2f6b3
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CUDA 12 is now tested
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2023-03-07 13:47:09 -05:00 |
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4ed49d2f21
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make Input::file(const char *) function safe for passing a null pointer
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2023-03-07 13:44:34 -05:00 |
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ce1956e60b
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avoid linking errors due to nvcc wrapper warning silencing.
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2023-03-07 13:43:27 -05:00 |
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a3c9029664
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Reverted the cutoff to 20.0 for in.nopbc
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2023-03-07 12:02:56 -06:00 |
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b65623ef1f
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Added back comments to data.sphere
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2023-03-07 11:57:49 -06:00 |
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9e57bedea2
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Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time
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2023-03-07 11:51:14 -06:00 |
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41c5ba98ab
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Merge pull request #3672 from lammps/update_codeowners
Update CODEOWNERS
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2023-03-07 12:30:57 -05:00 |
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353e0820e3
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capture log files for dielectric examples
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2023-03-07 12:26:43 -05:00 |
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4265b7379e
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update precomputed constants. apply clang-format
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2023-03-07 12:07:56 -05:00 |
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710baff14d
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use finalize wrappers from the LAMMPS library interface
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2023-03-07 08:24:03 -05:00 |
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6c1ed6a9b5
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use finalize wrappers from the LAMMPS library interface
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2023-03-07 08:23:36 -05:00 |
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6d7d0f78d5
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Merge pull request #3674 from rbberger/gpu_rocm_bugfix
GPU package bugfix / cmake improvement
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2023-03-07 07:39:48 -05:00 |
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d7c783560a
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GPU Package: Fixing out of bounds memory access issues with special kernel unroll optimizations.
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2023-03-06 22:11:10 -08:00 |
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40790f6c45
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fix up non-KOKKOS case
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2023-03-06 22:57:31 -05:00 |
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642dccceb5
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fix up non-KOKKOS case
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2023-03-06 22:57:06 -05:00 |
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0b204c8cb3
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avoid including accelerator_kokkos.h in main.cpp
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2023-03-06 22:40:35 -05:00 |
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76cbc6f48d
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whitespace
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2023-03-06 22:40:27 -05:00 |
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3645ad9582
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Merge branch 'develop' into collected-small-changes
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2023-03-06 22:40:08 -05:00 |
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