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cb1e18256e
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Merge branch 'lammps:develop' into pace-mliap
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2024-03-22 16:35:31 -06:00 |
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176414b8e7
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kokkos error and standard make
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2024-03-22 16:33:49 -06:00 |
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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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b22205493a
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Merge pull request #6 from akohlmey/method_pimd
Apply clang-format to your branch
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2024-03-21 22:53:15 -04:00 |
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cdab18f31f
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Merge pull request #4103 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-03-21 19:43:30 -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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36358d5b14
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Merge branch 'lammps:develop' into pace-mliap
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2024-03-21 09:32:33 -06:00 |
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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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d123cd5440
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fix typo
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2024-03-20 04:57:03 -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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0714c6fb67
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Merge pull request #4102 from stanmoore1/teamsize_fix
Fix Kokkos "team size too large" issue
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2024-03-18 12:34:45 -04:00 |
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8d4a384f34
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Improve cuFFT detection in CMake, similar to HIP
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2024-03-18 09:28:53 -06:00 |
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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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41ee1efa13
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fix bug in f2c string conversion detected by bound checking
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2024-03-18 10:27:38 -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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d97c7fffac
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spelling
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2024-03-17 15:13:13 -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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252e7070e3
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Merge pull request #4099 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2024-03-14 19:57:51 -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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af5c8bcd22
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Merge branch 'develop' into pace-mliap
# Conflicts:
# src/ML-IAP/compute_mliap.cpp
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2024-03-12 09:05:46 -04:00 |
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d0d4cf9ad0
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add DOIs for recent stable releases
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2024-03-11 22:40:21 -04:00 |
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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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b23c586236
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mliap ace docs and example logs
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2024-03-11 13:34:29 -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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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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