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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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b9aa71cbc5
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-07-20 13:03:17 -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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9b7bd71ab6
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remove MSCG package from LAMMPS distribution
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2023-07-16 21:04:58 -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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78d3d4948f
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fix off-by-one bug in argument parsing
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2023-07-14 20:08:21 -04:00 |
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78470febbd
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-07-14 17:59:15 -06:00 |
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2090d33d5f
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Merge pull request #3848 from ndtrung81/amoeba-gpu-bugfix
Bugfix for AMOEBA/HIPPO GPU
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2023-07-14 18:32:58 -04:00 |
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be2e437cec
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use approximation for erfc() on OpenCL for Intel since the OpenCL version seems broken
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2023-07-14 10:08:59 -04:00 |
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620c60122a
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should not use pow() for computing cube, use multiplication.
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2023-07-14 10:08:09 -04:00 |
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02d189fb23
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avoid false positive with static code analysis
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2023-07-13 10:53:56 -04:00 |
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e2d7c54409
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Merge pull request #3851 from hammondkd/doc-fixes
Documentation: swap "parsed-literal::" for "code-block:: LAMMPS" in Syntax sections
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2023-07-12 23:26:17 -04:00 |
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acb0b89833
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fix typos
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2023-07-12 20:48:36 -04:00 |
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6907543e9d
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highlight if/then/elif/else everywhere, but revert for general keywords
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2023-07-12 20:25:49 -04:00 |
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df2cfe28c4
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Merge pull request #3850 from jibril-b-coulibaly/BPM
BPM package: allow bonded atoms to be excluded from neighbor lists if BPM cannot break + doc update
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2023-07-12 18:38:08 -04:00 |
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24de6377d3
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handle more commands with arguments for more consistent syntax highlighting
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2023-07-12 14:43:04 -04:00 |
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fe95dbc82f
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enforce all special_bonds weights to be 1.0 when overlay/pair is used
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2023-07-12 11:37:17 -06:00 |
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751dc1cfb6
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improve pygments lexer to detect more text to highlight and for more consistency
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2023-07-12 12:28:03 -04:00 |
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3b859094bf
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there is no mandatory group-ID for both commands
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2023-07-12 12:27:15 -04:00 |
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7d88a351f5
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Merge branch 'develop' into doc-fixes
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2023-07-12 11:41:15 -04:00 |
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6e65744d1a
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Merge pull request #3844 from akohlmey/collected-small-fixes
Collected small fixes
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2023-07-12 11:40:02 -04:00 |
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eb52112a57
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Merge branch 'develop' into collected-small-fixes
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2023-07-11 23:07:52 -04:00 |
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9e049147be
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remove accidental commit
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2023-07-11 19:50:37 -04:00 |
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