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fca23dac72
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some style cleanup and simplified pair_style and pair_coeff input
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2024-03-27 07:29:31 -04:00 |
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f9a0ec83b4
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update .gitignore
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2024-03-27 06:28:35 -04:00 |
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b2809996b8
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fixed trailing whitespaces
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2024-03-25 17:45:06 -04:00 |
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06c4fc6590
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Removed LAMMPS errordocs
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2024-03-25 17:23:47 -04:00 |
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de43263e28
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Fixed lammps developer email-id and contributing authors section. Removed some old comments
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2024-03-25 17:18:11 -04:00 |
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9a23ddf88a
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Added ml-uf3 to cmake and make files
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2024-03-25 12:08:51 -04:00 |
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53c6959e52
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Added src files for uf3/kk
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2024-03-25 12:08:07 -04:00 |
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6dded43b2c
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Added ml-uf3 src files
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2024-03-25 12:07:18 -04:00 |
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810ae3cc45
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Merge pull request #4107 from Yi-FanLi/method_pimd
fix pimd/langevin: improve support for method==pimd
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2024-03-22 02:45:57 -04:00 |
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73eb12a204
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apply clang-format
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2024-03-21 12:17:06 -04:00 |
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b7def392fb
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correct p_cv computation for method=PIMD
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2024-03-21 11:55:13 -04:00 |
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8e3aa79a9e
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correct remove_com_motion for method=PIMD
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2024-03-21 11:32:30 -04:00 |
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5f6d3ad154
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allow t_vir and t_cv computation for method=PIMD
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2024-03-21 10:58:25 -04:00 |
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a8d07744c0
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split compute_cvir into 2 functions
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2024-03-21 10:55:48 -04:00 |
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2eb1ce98d9
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add compute_t_prim for method=PIMD
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2024-03-20 14:06:44 -04:00 |
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2dd9560439
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add notes to python versions of lammps_extract_fix() that for global data one can only retrieve scalars
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2024-03-19 22:39:05 -04:00 |
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d0e2a846b2
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cosmetic
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2024-03-19 12:04:06 -04:00 |
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f8da51828a
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fix memory leaks in lammps_gather*concat() functions of the library interface
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2024-03-19 12:03:56 -04:00 |
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ee58003800
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update electron radius velocities and radii in EFF NH fixes analog to fix nve/eff
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2024-03-18 23:37:00 -04:00 |
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a824828ea0
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Merge branch 'develop' into collected-small-changes
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2024-03-18 22:00:33 -04:00 |
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b620c52b58
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Merge pull request #4105 from ndtrung81/gpu-sph-bugfix
Fixed bugs with sph gpu pair styles
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2024-03-18 21:59:33 -04:00 |
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e7075163f1
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update coding style
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2024-03-18 21:51:31 -04:00 |
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8f589ed536
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simplify using modern API
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2024-03-18 21:51:19 -04:00 |
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6a28e8d5f6
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Fixed bugs with sph gpu pair styles
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2024-03-18 13:27:21 -05:00 |
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03bbc562ad
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improve error messages for invalid hybrid sub-styles
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2024-03-18 10:46:43 -04:00 |
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505f7b3cb4
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add 'append' keyword for appending to output file
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2024-03-17 15:34:32 -04:00 |
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1bbe87d9d2
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add 'append' keyword for appending to output file
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2024-03-17 15:13:04 -04:00 |
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866c059d2d
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improve error messages
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2024-03-17 01:17:11 -04:00 |
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fce15bf66f
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add support for appending to files to fix ave/time
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2024-03-17 01:17:01 -04:00 |
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2fe23b98f5
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modernize and enable clang-format
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2024-03-17 00:04:06 -04:00 |
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1211af65a1
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Fix Kokkos teamsize too large issue
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2024-03-15 12:54:33 -06:00 |
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207a14f351
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Merge pull request #4101 from jtclemm/small-patches
Small patches to multi neighbor and fix deform/pressure
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2024-03-15 01:39:04 -04:00 |
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aa7e2da33d
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Misc small patches
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2024-03-13 15:04:19 -06:00 |
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c3c61a368d
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Bugfix: both pair hybrid and hybrid/overlay cannot fuse force zeroing
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2024-03-11 15:20:42 -06:00 |
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5b16cf9773
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use std::move() to avoid extra copy of temporaries
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2024-03-10 16:19:22 -04:00 |
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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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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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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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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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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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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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