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14e09b7a75
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docs update
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2021-12-06 17:47:47 -05:00 |
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2f851db756
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Merge branch 'lammps:develop' into type-labels
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2021-12-06 15:22:33 -05:00 |
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c56fd18ce1
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refactor labelmap to actual C++ map internally
Type labels
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2021-12-06 15:20:10 -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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a3bc8a3067
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Revert "update the write function"
This reverts commit d6edbf6bcd.
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2021-12-02 05:52:22 -06:00 |
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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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0894bc2682
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remove duplicate
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2021-11-29 07:56:10 -06:00 |
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7559cc0536
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Update the labelmap command
Update the labelmap command. If a type label already exists for a given
numeric type, it will be overwritten.
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2021-11-29 05:36:20 -06:00 |
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4589e30e0e
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remove duplicate
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2021-11-28 20:13:27 -06:00 |
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d6edbf6bcd
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update the write function
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2021-11-28 19:35:33 -06:00 |
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6d47160bef
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print error message in one line
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2021-11-28 18:58:56 -06:00 |
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76eb4f8057
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Update the implementation & typelabels interface
Update the typelabels interface in the code and update the
LabelMap use based on class changes.
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2021-11-28 18:55:55 -06:00 |
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6a3d163c7c
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Update the typelabels interface
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2021-11-28 18:55:26 -06:00 |
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78c72ddd31
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Update the LabelMap implementation
Update the LabelMap implementation based on unordered_map.
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2021-11-28 18:53:28 -06:00 |
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49cfd6c486
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Update the LabelMap to use unordered_map
Update the LabelMap to use unordered_map and optimize search of
elements in average constant-time complexity. It also enforce
enforce unique labels.
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2021-11-28 18:49:50 -06:00 |
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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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78cc471335
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update keywords according to docs
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2021-11-20 16:51:57 -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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20f80dcb46
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edits to doc pages
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2021-11-19 15:35:36 -07:00 |
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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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4c52ec300b
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Merge branch 'type-labels' of github.com:jrgissing/lammps into type-labels
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2021-11-19 09:36:54 -07:00 |
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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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