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2b9962ea68
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Bugfix amoeba doc header
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2023-03-28 11:15:29 +02:00 |
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53c452506f
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Merge pull request #3705 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-03-27 21:34:04 -04:00 |
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89ceb1688f
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Merge pull request #3712 from stanmoore1/kk_pppm
Remove duplicated code in Kokkos PPPM
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2023-03-27 21:23:00 -04:00 |
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28acbdb4fc
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Also rename function to prevent future bugs
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2023-03-27 16:53:23 -06:00 |
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165b40b22a
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Remove duplicated code in Kokkos PPPM
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2023-03-27 16:29:17 -06:00 |
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47e3230186
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apply logic fix from @jtclemm
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2023-03-27 15:52:52 -04:00 |
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b8ff478d78
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Merge pull request #3709 from GenieTim/minor-fixes-pr-27032023
Minor fixes that might be of interest...
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2023-03-27 11:45:06 -04:00 |
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8e8bb0d2b3
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Document the useage of variable vectors in fix ave/correlate/long
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2023-03-27 09:11:52 +02:00 |
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58b9466852
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Fix typo in berendsen
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2023-03-27 09:10:00 +02:00 |
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0334dcaf57
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Fix issue where after expanding wrong argument errors were thrown
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2023-03-27 09:09:44 +02:00 |
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317ce28538
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ensure that the atom map is initialized. Fixes #3708
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2023-03-27 02:53:27 -04:00 |
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bc5e45af6c
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remove redundant line
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2023-03-26 23:22:13 -04:00 |
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4244e458f5
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silence compiler warnings about unused variables and parameters
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2023-03-26 21:50:29 -04:00 |
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584f526e71
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use emplace instead of push
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2023-03-26 21:40:49 -04:00 |
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4234c04e6d
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use powint() where possible; simplify
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2023-03-26 21:40:41 -04:00 |
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0d8623c3f2
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simplified logic from clang-tidy
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2023-03-26 21:33:37 -04:00 |
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7787734496
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move check for non-ellipsoid atoms to compute function so it is compatible with hybrid pair styles
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2023-03-26 17:28:18 -04:00 |
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a1a0186438
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move initialization of all pointers to null to initializer list
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2023-03-26 17:26:47 -04:00 |
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d31f754451
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simplify
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2023-03-26 17:26:03 -04:00 |
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6facb8d424
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use override instead of virtual as per style conventions
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2023-03-26 17:19:33 -04:00 |
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5390b2b0aa
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fix typo in test
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2023-03-25 22:01:17 -04:00 |
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41e13e99fb
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avoid uninitialized data access
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2023-03-25 21:50:02 -04:00 |
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e446b950d9
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silence compiler warnings
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2023-03-25 19:10:28 -04:00 |
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315d0733f7
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improve error messages and remove redundant fmt::format() calls
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2023-03-25 19:07:23 -04:00 |
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cfac692012
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plug memory leaks in fix electrode/conp
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2023-03-25 18:58:38 -04:00 |
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47e3da2c7b
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fix uninitialized data access bug
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2023-03-25 18:09:23 -04:00 |
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4de0cd762f
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use powint() instead of pow() for faster and more accurate results
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2023-03-25 10:12:05 -04:00 |
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8cd34af4f0
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enable and apply clang-format to a whole bunch of small .cpp files in src/
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2023-03-25 09:59:25 -04:00 |
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22a1cf935e
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enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
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2023-03-25 06:48:59 -04:00 |
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7edb42f190
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remove redundant code
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2023-03-25 06:30:30 -04:00 |
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974d560453
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enable and apply clang-format
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2023-03-25 06:30:19 -04:00 |
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19df5ff811
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fix typo
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2023-03-25 06:06:58 -04:00 |
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529e81e142
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enable and apply clang-format
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2023-03-25 06:04:36 -04:00 |
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1d13af8057
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check is already done in Input::pair_coeff()
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2023-03-25 06:04:23 -04:00 |
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c0f0edfaba
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tweak sphinx config that PDF and HTML manual have the same chapter numbers
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2023-03-25 06:04:06 -04:00 |
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ddaa008ede
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Merge pull request #3691 from akohlmey/refactor-compute-chunk
Refactor per-chunk computes to use ComputeChunk class with shared functionality
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2023-03-24 19:07:41 -04:00 |
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a09013986a
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update docs for python package installation and building of wheel file
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2023-03-24 18:02:01 -04:00 |
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ab48b834f7
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refactor python module wheel building and installation to be less prone to race conditions
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2023-03-24 17:43:52 -04:00 |
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bd59c3ea69
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remove dead code
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2023-03-23 18:45:25 -04:00 |
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1666f5f903
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Merge branch 'develop' into refactor-compute-chunk
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2023-03-23 18:34:00 -04:00 |
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ee9c7cbe3a
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Merge pull request #3701 from stanmoore1/kk_4.0_deprecated
Remove deprecated Kokkos code
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2023-03-23 18:07:56 -04:00 |
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47c2103930
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Merge pull request #3652 from athomps/gcmc-region-triclinic
Moved region check from constructor to init()
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2023-03-23 17:48:07 -04:00 |
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5be5d8be7c
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Merge pull request #3703 from lammps/drude-mpi-wait-error
bug fix for fix rigid nh/npt small error in MPI message sizes
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2023-03-23 17:42:37 -04:00 |
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51e3db6a6d
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Updated LJ reference logfile because reported atom counts were mysteriously wrong
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2023-03-23 14:02:40 -06:00 |
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1ee2a7bff4
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correct check for incompatible rigid fixes
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2023-03-23 15:34:54 -04:00 |
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bb1f1a7593
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modernize check for fix drude. print warning about order of fixes with rigid.
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2023-03-23 15:19:51 -04:00 |
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3b3325076a
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whitespace
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2023-03-23 14:31:08 -04:00 |
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d846b1b952
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Merge branch 'develop' into drude-mpi-wait-error
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2023-03-23 14:30:47 -04:00 |
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92b78d6804
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Merge pull request #3702 from lammps/voronoi-tilt-bug
bug fix for compute voronoi with triclinic simulation boxes
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2023-03-23 14:23:14 -04:00 |
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3da45d2f9e
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miscount of comm forward values in fix_rigid_nh_small
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2023-03-23 11:28:17 -06:00 |
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