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72783d6cfd
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Merge branch 'develop' into pair_style_tutorial
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2023-03-24 19:28:04 -04:00 |
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131173d062
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Merge branch 'develop' into granular-kokkos
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2023-03-24 19:23:04 -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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45fabe74b9
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Add TBD to inform the users for the new addition not available in older versions
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2023-03-24 08:52:16 -07:00 |
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2a6a21eba3
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Merge branch 'develop' of github.com:lammps/lammps into granular-kokkos
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2023-03-24 09:05:57 -06:00 |
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aec41d60de
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Merge branch 'granular-kokkos' of github.com:valleymouth/lammps into granular-kokkos
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2023-03-24 09:05:38 -06:00 |
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294f8c0d80
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Fix a few more issues
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2023-03-24 09:04:45 -06:00 |
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ff622f10ea
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Remove extra space
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2023-03-24 07:13:54 -07:00 |
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d83386de56
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ATOM_SELECT uses numerical id for atom ID
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2023-03-24 07:12:09 -07:00 |
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23524c6655
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use of type labels in set commands
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2023-03-24 06:55:52 -07:00 |
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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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f1b0e911e1
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support using old fix wall/gran files with KOKKOS in CMake
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2023-03-23 17:56:26 -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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487bb24896
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Temporarily preserve old version of fix wall/gran for Kokkos
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2023-03-23 15:42:21 -06:00 |
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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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0a5f523eae
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whitespace
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2023-03-23 13:51:59 -06:00 |
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313c86af6a
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Merge branch 'develop' of github.com:lammps/lammps into granular-kokkos
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2023-03-23 13:50:01 -06:00 |
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1654b74fb6
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Fix a few more issues
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2023-03-23 13:38:31 -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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ed8b06a756
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Merge pull request #3628 from lammps/fix-mdi-qmmm
Add a fix mdi/qmmm command for running QMMM via MDI code coupling
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2023-03-23 12:33:00 -04:00 |
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b669c793fc
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compute bounding box on Voronoi sub-domain correctly for triclinic tilted domains
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2023-03-23 09:27:09 -06:00 |
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19efa08778
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Remove unused volatile overloads
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2023-03-23 09:06:08 -06:00 |
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8d0de74d5c
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Remove deprecated code
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2023-03-23 09:05:48 -06:00 |
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0007b7c9fe
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Merge branch 'develop' into pair_style_tutorial
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2023-03-23 01:23:36 -04:00 |
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7587eaf763
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Logic tweak
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2023-03-22 19:58:57 -06:00 |
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12e0131abf
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Merge pull request #3693 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-03-22 21:56:22 -04:00 |
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667ba0febb
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update README files to have more conventional options and settings
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2023-03-22 20:42:54 -04:00 |
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8149386aec
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Merge pull request #3699 from lammps/compute-chunk-atom-bug
fix ids once bug in compute chunk/atom
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2023-03-22 20:17:24 -04:00 |
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9470169d2f
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Merge pull request #3696 from jtclemm/BPM
Minor updates/patches for BPM, rigid, and multi
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2023-03-22 19:14:47 -04:00 |
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737ef160d2
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one more file
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2023-03-22 13:47:07 -06:00 |
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5e85baf919
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update of quantum code repos and instructions and log files
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2023-03-22 13:46:20 -06:00 |
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872a4e2999
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cosmetic. remove commented out debug code.
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2023-03-22 15:03:52 -04:00 |
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56ac387e6f
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synchronize Kokkos version of grow_atoms() with base version
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2023-03-22 15:02:49 -04:00 |
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b5e1bbfa6f
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move fix property/atom property type enumerator to class definition in header
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2023-03-22 15:02:14 -04:00 |
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1370f05714
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Elaborating on the scaling of multi
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2023-03-22 11:33:17 -06:00 |
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cc2106397a
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fix ids once bug in compute chunk/atom
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2023-03-22 10:18:50 -06:00 |
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06d6c183fb
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Merge branch 'BPM' of github.com:jtclemm/lammps into BPM
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2023-03-22 09:36:47 -06:00 |
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669397b092
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fixing exponent in multi documentation
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2023-03-22 09:36:29 -06:00 |
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375eb46450
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README edits
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2023-03-22 09:24:04 -06:00 |
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91eb544979
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address spelling and grammar issues flagged by languagetool.org
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2023-03-22 01:52:44 -04:00 |
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