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a84c0a43bd
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address spelling issues
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2021-12-06 15:35:32 -05:00 |
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c48810c545
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whitespace
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2021-12-06 15:29:23 -05:00 |
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ef186d9628
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Updated pair_nm.rst
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2021-12-06 15:09:45 -05:00 |
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71edaca36c
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update unit test reference
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2021-12-03 14:20:23 -05:00 |
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2d6e4d4d79
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Merge branch 'develop' into nm_split_styles
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2021-12-03 14:18:07 -05:00 |
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405fea44da
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convert from CR-LF to consistent line endings
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2021-12-03 14:17:31 -05:00 |
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9a90803b23
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Merge pull request #2984 from lammps/delete-atoms-porosity-group
Add new group arg for delete_atoms porosity
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2021-12-02 16:07:49 -05:00 |
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9307a376aa
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Merge pull request #3044 from ellio167/kim-lib-install-py
Adjustments to lib/kim/Install.py and docs
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2021-12-02 15:43:03 -05:00 |
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ef90089d8d
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Merge pull request #2867 from ndtrung81/gpu-newton-pair-on
Enabled newton pair on for gpu pair styles
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2021-12-02 15:42:34 -05:00 |
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2ba5aeec31
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whitespace
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2021-12-02 15:30:53 -05:00 |
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4ecb894d9d
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simplify by using new API
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2021-12-02 15:27:06 -05:00 |
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637c6bf28a
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Merge branch 'develop' into delete-atoms-porosity-group
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2021-12-02 15:15:47 -05:00 |
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fc0aa0e844
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Merge pull request #3043 from rbberger/container_updates
Container updates
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2021-12-02 14:43:20 -05:00 |
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47f578bcca
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Fixup typos
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2021-12-01 21:15:28 -06:00 |
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65d31dfeb1
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Adjustments to lib/kim/Install.py and docs
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2021-12-01 16:49:00 -06:00 |
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c03cdfdf60
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Add libyaml-cpp dev package
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2021-12-01 14:00:08 -05:00 |
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195455faa8
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Update GPU and NVIDIA container definitions
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2021-12-01 13:48:54 -05:00 |
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e75312ddf6
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Update ROCm containers to v4.5.0
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2021-12-01 13:24:07 -05:00 |
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ff919af3ef
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Update container bundled PLUMED to v2.7.3
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2021-12-01 11:39:05 -05:00 |
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e0770a2ac0
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Add Ubuntu 20.04 OneAPI container definition
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2021-12-01 10:41:01 -05:00 |
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8589ecd6c1
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Merge pull request #3019 from stanmoore1/kk_update_3.5.0
Update Kokkos library in LAMMPS to v3.5.0
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2021-11-30 16:58:38 -05:00 |
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b3d7904120
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Update docs
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2021-11-30 11:12:30 -07:00 |
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420c1097a9
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Update Kokkos CMake file
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2021-11-30 11:02:11 -07:00 |
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b2410ee70b
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Update Kokkos library in LAMMPS to v3.5.0
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2021-11-30 10:57:43 -07:00 |
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c0b827e006
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Merge branch 'kk_update_3.5.0' of github.com:stanmoore1/lammps into kk_update_3.5.0
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2021-11-30 10:52:51 -07:00 |
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b61fc38711
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.5.0
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2021-11-30 10:52:21 -07:00 |
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4a05628938
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bug fixes from Doug Spearot
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2021-11-30 08:22:38 -07:00 |
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4d19895a88
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Merge branch 'master' into delete-atoms-porosity-group
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2021-11-23 16:05:02 -07:00 |
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1a4511bb8d
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Merge pull request #3034 from akohlmey/mixing-info
Provide information about pair_coeff mixing and improve hybrid docs
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2021-11-22 16:22:24 -05:00 |
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ef2e51b344
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whitespace fixes
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2021-11-22 14:58:41 -05:00 |
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6b605e932b
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Merge branch 'develop' into mixing-info
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2021-11-22 14:58:19 -05:00 |
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a83329a1a7
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Merge pull request #3032 from GenieTim/compute-pair-distance-vector
Add dx, dy and dz computes to compute bond/local and property/local
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2021-11-22 14:50:15 -05:00 |
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0931da9cad
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Cleaned up comments in fix_gpu.cpp
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2021-11-20 08:38:13 -06:00 |
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a06c4767a0
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Merge branch 'upstream' into gpu-newton-pair-on
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2021-11-20 08:30:39 -06:00 |
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f135d8bb4e
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Fix issue where direction correction in compute bond/local might not have been correct
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2021-11-20 14:34:24 +01:00 |
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b2dae36eb9
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discuss mixing informational message
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2021-11-19 14:36:00 -05:00 |
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3d4b0121cb
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improve pair hybrid documentation with respect to mixing
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2021-11-19 14:18:55 -05:00 |
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23d40a1d61
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report how many pair_coeff settings parameters were generated from mixing
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2021-11-19 13:43:32 -05:00 |
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74577fa584
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Fix issue where direction correction in compute pair/local might not have been correct
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2021-11-19 08:08:07 +01:00 |
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4b6090a8cb
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Add direction consistency check to pair/local too
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2021-11-18 19:28:51 +01:00 |
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36e4e3e746
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Add ddx, dy and dz computes to compute bond/local and property/local
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2021-11-18 17:22:32 +01:00 |
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229ce0a61b
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Merge pull request #3027 from yihengwuKP/fix-reorder-remd
Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-17 14:11:12 -05:00 |
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377b5b4ab3
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Merge pull request #3020 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-11-17 14:00:13 -05:00 |
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ef30e3bd35
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clarifications and corrections for the discussion of the main git branches
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2021-11-17 06:58:44 -05:00 |
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2b480f87f1
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fix segfault when using atom style smd as part of a hybrid style
also remove redundant for clearing
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2021-11-16 21:48:33 -05:00 |
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d576b69dbc
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plug memory leaks
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2021-11-16 21:41:08 -05:00 |
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d0a4c4467f
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replace replicated functionality with shared code in base class
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2021-11-16 13:53:52 -05:00 |
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ed8c86d248
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correct uninitialized data access bug due to shadowing of a base class member
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2021-11-16 10:46:09 -05:00 |
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1c1cd60baf
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Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-15 18:21:17 -06:00 |
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766f975b74
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Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
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2021-11-13 07:00:12 -06:00 |
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