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3e7f1ac83a
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add proc option to compute property/grid
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2023-08-02 16:27:19 -06:00 |
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57b6543886
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Merge pull request #3859 from akohlmey/opencl-intel-single-fixes
Address GPU package issues with OpenCL on Intel GPU with single-only hardware (e.g. Xe)
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2023-08-02 00:49:17 -04:00 |
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6c8291fa15
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Merge pull request #3861 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-08-01 17:10:33 -04:00 |
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b75407684f
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more accurate pattern matching
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2023-07-29 13:49:21 -04:00 |
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739bffa5e6
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accept sphinx 7.1
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2023-07-27 19:20:35 -04:00 |
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a8de49769b
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add missing entry
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2023-07-27 10:43:20 -04:00 |
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32091d9f32
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fix typo in plugin interface API
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2023-07-27 08:21:17 -04:00 |
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368be8ac39
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update list of keywords for VIM syntax highlighting
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2023-07-25 21:40:54 -04:00 |
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f7881f4de5
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add global error message buffer for exceptions creating a LAMMPS instance
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2023-07-25 13:08:26 -04:00 |
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497659a4c7
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consolidate use of cstdint and cinttypes, with the latter being a superset of the former
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2023-07-24 16:29:54 -04:00 |
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c2ceb0d9e4
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Merge branch 'patch-5' of github.com:evoyiatzis/lammps into collected-small-fixes
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2023-07-23 17:19:10 -04:00 |
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6422565048
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Update CONTRIBUTING.md
Fixing a small typo
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2023-07-23 12:22:02 +03:00 |
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732566c8a9
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mention that class members should be initialized in the constructor, not the header.
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2023-07-21 19:32:47 -04:00 |
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cbee2dd86d
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2023-07-21 17:27:06 -04:00 |
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a4a206e601
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Merge pull request #3865 from lammps/compute-init-flags
More fine grained monitoring if computes were initialized
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2023-07-21 14:58:37 -04:00 |
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21d4be321a
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must lower test epsilon with single precision FFTs and pppm used
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2023-07-21 12:12:53 -04:00 |
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cccc362b3f
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improve error messages
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2023-07-21 11:28:09 -04:00 |
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9669bf3d3b
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move creation of internal computes and variables before lmp->init() so they are initialized
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2023-07-21 11:25:44 -04:00 |
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2da908190b
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make error messages consistent and improve their grammar
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2023-07-21 11:24:57 -04:00 |
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0b57ea246c
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update dump styles to use Compute::is_initialized()
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2023-07-20 21:48:51 -04:00 |
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78880c9099
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update reset_atoms image to call Compute::init_flag() as a workaround
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2023-07-20 21:28:45 -04:00 |
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c7996b506a
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make use of Compute::is_initialized() and Compute::init_flags()
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2023-07-20 20:31:48 -04:00 |
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6c6258371b
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add init_flags() and is_initialized() methods
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2023-07-20 20:31:16 -04:00 |
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b725f5da28
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Merge pull request #3864 from stanmoore1/kk_meam_issue
Fix compile bug in Kokkos MEAM styles
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2023-07-20 18:20:52 -04:00 |
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c441a999f1
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fix typos
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2023-07-20 17:59:40 -04:00 |
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7d46165c2a
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Fix compile bug in Kokkos MEAM styles
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2023-07-20 13:31:34 -06:00 |
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e299fa9aab
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add option to skip building for multiple GPU archs
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2023-07-20 14:00:21 -04:00 |
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c42ec8a647
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create toplevel README file when building for static Linux or macOS multiarch
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2023-07-19 18:14:03 -04:00 |
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f26064d9a5
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also install the bench folder into ${datadir}
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2023-07-19 17:46:21 -04:00 |
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66403c93ad
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add preset and support for building serial multi-arch macOS executables
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2023-07-18 18:55:27 -04:00 |
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7aec563b86
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building lammps-shell requires pkg-config
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2023-07-18 17:02:48 -04:00 |
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021eeae860
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add workaround for failing overhead estimation test on (Intel) GPUs that only support single precision
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2023-07-18 13:24:11 -04:00 |
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34fcf1361f
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Merge remote-tracking branch 'github/develop' into opencl-intel-single-fixes
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2023-07-18 12:16:42 -04:00 |
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164b254602
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Merge pull request #3860 from akohlmey/fix-for-fix-adapt
Small refactor to better handle diamflag in fix adapt and fix adapt/fep
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2023-07-18 11:56:11 -04:00 |
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2e2624d719
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update loop over adapt fixes logic
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2023-07-18 11:10:41 -04:00 |
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cea202ebe9
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include file is not needed
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2023-07-18 11:09:09 -04:00 |
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7a04e048fe
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make certain radvary is initialized in constructor
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2023-07-18 11:08:59 -04:00 |
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1057fa9b00
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move diamflag from fix adapt and adapt/fep to base class for cleaner code
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2023-07-17 22:17:05 -04:00 |
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dba4d9ebbc
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Merge pull request #3855 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-07-17 19:00:40 -04:00 |
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74c5ca0996
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move definition of struct containing double to avoid failure on Intel Xe GPU
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2023-07-17 18:34:03 -04:00 |
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fa4a3a0622
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using NBOR_PREFETCH=2 gives errors with Intel Xe GPUs set to 0
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2023-07-17 18:33:21 -04:00 |
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d27ab47ed9
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for clarity
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2023-07-17 18:32:18 -04:00 |
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3568cced4b
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update comment
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2023-07-17 09:52:44 -04:00 |
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27aa6898f8
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modernize access for fixes and computes
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2023-07-16 20:24:22 -04:00 |
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89d82fde22
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modernize access to list of fixes
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2023-07-16 15:20:36 -04:00 |
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fd0a72eab5
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modernize and consolidate style across all three temper command variants
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2023-07-15 12:37:12 -04:00 |
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77bdcb3e19
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small doc style update
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2023-07-15 12:36:41 -04:00 |
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baac049aed
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update LAMMPS input file syntax highlighting for recent changes
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2023-07-15 12:25:03 -04:00 |
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5e1c722b10
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Merge branch 'develop' into collected-small-changes
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2023-07-14 20:09:27 -04:00 |
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e6873bb7c8
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modernize code
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2023-07-14 20:08:34 -04:00 |
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