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68dc778d03
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update the note based on the suggestion by @athomps
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2022-02-18 11:38:05 -05:00 |
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b9f5bb60e9
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Fix layout
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2022-02-18 08:08:48 -07:00 |
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4e03589cee
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use symbolic constants and fix out of bound accesses
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2022-02-18 05:07:18 -05:00 |
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9151a2e820
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address unititialized data warnings from coverity scan
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2022-02-18 04:46:30 -05:00 |
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2aff105124
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nicer shake stats output
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2022-02-18 04:24:27 -05:00 |
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537e3f2539
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silence compiler warnings
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2022-02-17 23:13:13 -05:00 |
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d14035eb6b
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Fix bug
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2022-02-17 20:59:36 -07:00 |
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da3c3723bd
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add code to print warning if qeq fix is appled to a non-neutral group. document.
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2022-02-17 22:51:49 -05:00 |
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0cb45ebd6b
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Kokkos QEq refactor
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2022-02-17 16:25:02 -07:00 |
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01bbb28418
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Merge pull request #3135 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_17Feb2022
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2022-02-17 15:05:43 -05:00 |
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7fe194e59e
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Merge pull request #3136 from rbberger/collected-small-changes
Collected small changes
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2022-02-17 13:20:51 -05:00 |
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f3e14e7b00
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Mark MolPairStyle:soft unstable
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2022-02-17 12:58:30 -05:00 |
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7b948e7bb8
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Bug fix for Intel package skip lists with multiple runs.
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2022-02-17 09:37:01 -08:00 |
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45b92e519d
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Merge pull request #3125 from oywg11/ilp-for-tmds
Anisotropic Interlayer potential for TMDs and Metal Surfaces
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2022-02-17 11:42:15 -05:00 |
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d95f0b3cd5
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Adjust epsilon in force-style test
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2022-02-16 17:43:16 -05:00 |
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793d76c546
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Adjust epsilon in force-style tests
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2022-02-16 17:40:34 -05:00 |
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12eeaee8a4
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Correct bug in PairHybridScaled::single
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2022-02-16 13:48:10 -05:00 |
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8b627f92f0
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address spelling and achor issues, and integrate into style overview tables
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2022-02-16 08:10:29 -05:00 |
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78b123fa4d
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apply new convention for virtual functions and disable single() functions (for now)
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2022-02-16 06:50:26 -05:00 |
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47bb5f5ccd
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use a local std::map with initializer to have variant specific strings
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2022-02-16 06:36:17 -05:00 |
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e541f006eb
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replace copies of files with symbolic links
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2022-02-16 06:34:31 -05:00 |
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08968cbdbf
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apply clang-format
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2022-02-16 06:14:19 -05:00 |
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32cde04000
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Merge branch 'develop' into ilp-for-tmds
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2022-02-16 06:04:34 -05:00 |
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6d2f4343d9
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Merge pull request #3133 from stanmoore1/kk_error
Add error if using multiple threads with Kokkos Serial backend
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2022-02-15 22:25:04 -05:00 |
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a7939b582a
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step version strings for the next patch release
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2022-02-15 22:10:06 -05:00 |
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2951eb32a4
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Merge pull request #3134 from rbberger/collected-small-changes
Collected small changes
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2022-02-15 22:05:48 -05:00 |
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55703f9027
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update class instantiation unit test for kokkos to adapt to thread availability
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2022-02-15 21:54:21 -05:00 |
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d4bbb31270
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Improve error check
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2022-02-15 16:04:23 -07:00 |
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f53fbf09a6
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Fix memory leak in FixBondReact
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2022-02-15 15:51:48 -05:00 |
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f3c055e637
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Undo change that forces BUILD_SHARED_LIBS=off
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2022-02-15 14:53:18 -05:00 |
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d9e06e326a
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Merge branch 'develop' of github.com:lammps/lammps into kk_error
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2022-02-15 12:11:52 -07:00 |
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3b359a0d81
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Merge branch 'develop' of https://github.com/lammps/lammps into amd_hip_opt
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2022-02-15 12:08:03 -07:00 |
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c2d59d5d5e
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Add error if using multiple threads with Kokkos Serial backend
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2022-02-15 11:52:59 -07:00 |
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e3222a4bd0
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Merge pull request #3126 from Bibobu/EAM_alloy_python_script
Added Python version of Zhou04_create_v2.f in eam_database
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2022-02-14 19:48:51 -05:00 |
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618b3ec94f
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Merge pull request #3131 from akohlmey/lammps-cxx-style
More general LAMMPS code design info for the Programmer guide section of the manual
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2022-02-14 18:13:32 -05:00 |
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9a200c9b79
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small tweaks
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2022-02-14 18:07:29 -05:00 |
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c46dd3675a
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add Cr parameters to python database file
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2022-02-14 18:06:48 -05:00 |
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b0c0251154
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delete unwanted files
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2022-02-14 18:06:24 -05:00 |
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c65dbd338b
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change create_eam.py so it can be called as a function from another script
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2022-02-14 17:44:33 -05:00 |
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702a2dd3f6
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Merge pull request #3130 from akohlmey/iwyu-update
Update list of include statements based on the IWYU utility
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2022-02-14 17:25:32 -05:00 |
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5f47ff770c
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Merge pull request #3127 from akohlmey/gpu-opencl-updates
Update compiling OpenCL loader lib
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2022-02-14 16:10:53 -05:00 |
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baf443766a
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fix a few typos or mistyped words and explain some details better
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2022-02-14 16:09:52 -05:00 |
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f84790ba62
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add a more specific example to explain how values are rejected and how atoi() fails
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2022-02-14 15:52:33 -05:00 |
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8431d72d75
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Added a test directory to tools/eam_database
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2022-02-14 21:29:51 +01:00 |
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5366621947
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Merge pull request #3129 from ndtrung81/sw-hybrid-gpu
Fixed a bug with sw/gpu neigh no when used with pair hybrid for systems with multiple atom types
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2022-02-14 14:21:52 -05:00 |
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f4ce0f0b1c
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Merge pull request #3101 from rbberger/python_use_setuptools
Use setuptools instead of distutils in setup.py
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2022-02-14 13:47:46 -05:00 |
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37cd4ba2ea
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spelling
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2022-02-14 11:55:09 -05:00 |
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1a436c5aa9
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fix some broken links
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2022-02-14 11:55:04 -05:00 |
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fbf95c2cbc
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add notes about file parsing
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2022-02-14 11:54:50 -05:00 |
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1a6b627fa0
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add section about memory allocations
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2022-02-14 11:54:37 -05:00 |
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