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e7d77b6244
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enable and apply clang-format, revert to some older code constructs where equivalent
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2024-03-08 12:23:02 -05:00 |
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bd0eb1ec84
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silence compiler warning, cosmetic
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2024-03-08 12:13:43 -05:00 |
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94e9fe5df3
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flag error with explanation when removed keyword "reax/c" is used instead of a file not found
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2024-03-08 12:13:42 -05:00 |
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8819275824
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Merge pull request #3989 from evoyiatzis/patch-8
Addition of conical geometry in fix indent
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2024-03-08 12:10:52 -05:00 |
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01628dfc61
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removing whitespaces in fix_indent.h
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2024-03-08 15:46:27 +01:00 |
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ebe57ce9eb
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removing whitespaces - fix_indent.cpp
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2024-03-08 15:45:46 +01:00 |
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ba5c1a4ac3
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minor modifications in fix_indent.rst
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2024-03-08 15:35:48 +01:00 |
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bd99c2d661
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Merge pull request #4097 from wmbrownIntel/numa_tune
Changes for processors grid numa style
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2024-03-07 14:19:12 -05:00 |
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4cab391f2a
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Merge pull request #4096 from stanmoore1/kk_update_4.2.1
Update Kokkos library in LAMMPS to v4.2.1
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2024-03-07 13:42:24 -05:00 |
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8ab2544f5b
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Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
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2024-03-07 07:07:16 -08:00 |
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6dcfcc1a83
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Update CMake
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2024-03-06 17:57:10 -07:00 |
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6cc9a4c7b7
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Update Kokkos library in LAMMPS to v4.2.1
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2024-03-06 14:58:06 -07:00 |
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9d9dbc1fa8
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Merge pull request #4094 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2024-03-06 15:03:17 -05:00 |
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c984d5c94a
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improved revision of write_dump output frequency setting for 64-bit timesteps
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2024-03-06 11:13:50 -05:00 |
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ea52699893
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collapse the two /report styles into a single "report" style
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2024-03-05 19:02:11 -05:00 |
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20d95cd17f
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whitespace
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2024-03-05 18:30:07 -05:00 |
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c6f90b2ae3
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Merge branch 'develop' into collected-small-fixes
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2024-03-05 18:27:20 -05:00 |
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7e8b243891
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make use of ..versionadded/..versionchanged consistent with the rest of LAMMPS
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2024-03-05 18:26:41 -05:00 |
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0dc6e156c1
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add balance styles shift/report and rcb/report for reporting imbalances only
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2024-03-05 18:24:38 -05:00 |
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e0c0b2fe7e
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fix cmake syntax error
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2024-03-05 15:28:21 -05:00 |
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1909233c69
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Merge pull request #4095 from robeme/electrode
Update for the ELECTRODE package
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2024-03-05 10:25:39 -05:00 |
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ad55bb4b8f
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Mention CMake in electrode README
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2024-03-05 09:58:27 +01:00 |
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1949953c0c
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Clarifying more variables, enabling offset option with integration style
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2024-03-04 23:38:55 -05:00 |
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a4a171a55e
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Clarifying ambiguous variables
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2024-03-04 23:38:47 -05:00 |
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5177b50fda
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Updating multi+narg errors for fix nonaffine
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2024-03-04 23:38:40 -05:00 |
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c7b622699d
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regenerate test reference data
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2024-03-04 09:46:34 -05:00 |
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393fd164db
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small conding style updates
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2024-03-04 09:46:14 -05:00 |
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0a32cd6c7f
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avoid redundant constant definition
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2024-03-04 09:45:54 -05:00 |
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3f91ee142b
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Merge branch 'develop' into electrode
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2024-03-04 09:31:07 -05:00 |
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6a1f1f7dbc
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add missing symlink
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2024-03-04 09:25:07 -05:00 |
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8e6ce1d0b9
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Remove nonneut examples
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2024-03-04 08:52:05 +01:00 |
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6e91123910
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try a different workaround for "fix not computed at compatible time" with write_dump
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2024-03-03 23:58:33 -05:00 |
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3c8bb5a1be
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programming style update
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2024-03-03 18:39:28 -05:00 |
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e19ad38c14
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fix missing thread initialization exposed by LAMMPS-GUI
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2024-03-03 18:36:15 -05:00 |
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d33519e882
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correct and clarify
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2024-03-03 16:47:44 -05:00 |
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9628ad6caf
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recover compilation
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2024-03-03 12:59:17 -05:00 |
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60e5124ac2
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compute composition/atom doesn't seem to be compatible with multi neighbor lists
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2024-03-03 12:51:48 -05:00 |
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372260ec77
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error out in compute ave/sphere/atom and efield/wolf/atom with multi-cutoff neighborlists
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2024-03-03 12:46:20 -05:00 |
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2809428fe2
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make computes rdf and adf error out multi cutoff neighbor lists if needed
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2024-03-03 12:27:39 -05:00 |
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a776d8425f
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initialize pointers to null
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2024-03-03 11:28:49 -05:00 |
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4a993483fc
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remove dead code
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2024-03-03 11:25:01 -05:00 |
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e51e2733cb
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add note for porting code containing the removed Atoms::count_words() functions
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2024-03-03 07:47:14 -05:00 |
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ccdf55151d
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modernize
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2024-03-02 15:59:37 -05:00 |
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45e8ee1c08
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disallow using custom cutoff with multi cutoff neighbor lists
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2024-03-02 15:53:21 -05:00 |
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133ec34bf5
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update
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2024-03-01 19:01:48 -05:00 |
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00b0c439ed
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improve error messages
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2024-03-01 18:54:43 -05:00 |
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2c9dfa3ea7
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update MS-MEAM examples
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2024-03-01 18:54:35 -05:00 |
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93942f2013
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Added override for ialloy default with MS-MEAM
# Conflicts:
# doc/src/pair_meam.rst
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2024-03-01 18:32:16 -05:00 |
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554f53decb
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Merge pull request #4092 from stanmoore1/comm_tiled
Add better Kokkos support for comm_style tiled
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2024-03-01 08:58:39 -05:00 |
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7064e1e2b6
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make searches for drude fix more specific to avoid false positives
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2024-03-01 07:33:48 -05:00 |
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