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6329d491dc
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correct factor 2 force error for m=1 in angle style cosine/periodic
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2024-01-12 18:40:30 -05:00 |
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f9eadacf6d
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correct factor 2 force error for m=1 in angle style cosine/periodic
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2024-01-12 18:37:45 -05:00 |
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df5461c27e
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Merge pull request #4021 from jtclemm/BPM
Bug fixes for BPM package
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2024-01-12 15:24:24 -05:00 |
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92481b546e
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Merge pull request #4036 from akohlmey/collected-kokkos-changes
Collected small KOKKOS changes
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2024-01-12 15:12:56 -05:00 |
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5ef8e8cf9a
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remove variables that are set but not used
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2024-01-11 18:53:14 -05:00 |
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d4bd385f5e
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remove unused function parameters and corresponding variables
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2024-01-11 18:52:47 -05:00 |
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18d140a96e
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Small tweak
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2024-01-11 15:51:50 -07:00 |
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22d50b32e7
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Fix more warnings and remove deprecated Kokkos code
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2024-01-11 15:40:45 -07:00 |
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b5dbc4ebf6
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Add missing dependency
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2024-01-11 09:29:54 -07:00 |
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4d74c62325
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silence some more warnings
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2024-01-10 20:17:17 -05:00 |
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f6649762e2
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Moving files to BPM dir, skipping copy lists
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2024-01-10 16:58:29 -07:00 |
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93b7c6e380
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Fix warnings
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2024-01-10 12:21:22 -07:00 |
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db45c23d69
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silence compiler warnings
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2024-01-10 11:52:09 -05:00 |
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bd0c4f3979
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remove dead code and silence compiler warning
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2024-01-10 11:52:08 -05:00 |
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1b6dc1fe8c
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Small correction to fix/ave/correlate/long to show the right output after a restart
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2024-01-07 18:38:47 +01:00 |
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9d95c51b0b
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Merge branch 'develop' into kk_pace_opt
# Conflicts:
# src/ML-PACE/compute_pace.cpp
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2024-01-04 21:08:50 -05:00 |
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0e2a065f6b
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Merge pull request #4003 from stanmoore1/kk_half_thread
Thread over neighbors in addition to atoms when using a half neighlist
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2024-01-04 21:04:31 -05:00 |
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9d7582ec1b
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Small tweak for readability
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2024-01-03 16:59:11 -07:00 |
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55784019f7
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Fix CPU issue
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2024-01-03 16:46:06 -07:00 |
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66a5f56682
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whitespace
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2024-01-03 14:13:11 -07:00 |
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377450882e
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Port changes to pair_pace_extrapolation_kokkos, unify code
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2024-01-03 14:10:29 -07:00 |
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5020861cbc
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Fix compiler warnings
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2024-01-03 13:22:52 -07:00 |
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817c7bac18
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Optimize Kokkos PACE pair style for GPUs
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2024-01-03 10:11:30 -07:00 |
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c1446ddd92
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improve error messages
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2024-01-02 11:02:59 -05:00 |
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ded160cd41
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Generalizing fix update/special/bonds for pair hybrid
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2023-12-31 10:49:59 -07:00 |
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0822a49cfc
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Merge branch 'develop' into collected-small-fixes
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2023-12-23 02:45:37 -05:00 |
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35214120ad
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Merge pull request #4025 from oywg11/ilp-tmd-update
Add a new potential file for ilp/tmd
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2023-12-22 21:06:27 -05:00 |
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4ea40ed2fd
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Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-22 14:45:43 -05:00 |
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5b00ad8f71
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flag error if using INTEL package kspace styles with run style verlet/split
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2023-12-22 13:37:20 -05:00 |
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efa37fff7f
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remove cached copy of "layout" since this was not always initialized when used
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2023-12-22 11:31:31 -05:00 |
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a16a1a768c
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fix cut-n-paste bug and avoid uninitialized data access
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2023-12-22 00:04:16 -05:00 |
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f8495eaf75
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make certain nbonds is initialized
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2023-12-21 23:59:35 -05:00 |
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2b31a2bed5
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gracefully handle reaxff parameter files without hydrogen bond parameters
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2023-12-21 16:07:58 -05:00 |
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3b15594707
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update citation comment
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2023-12-21 15:58:29 -05:00 |
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dedbd8f6db
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improvements from clang-tidy
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2023-12-21 14:25:31 -05:00 |
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e72f186123
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check ghost vel in pair bpm/spring
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2023-12-19 22:01:18 -07:00 |
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86f87e0f7b
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Update docs
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2023-12-19 10:46:41 -07:00 |
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ab29200c60
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More tuning
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2023-12-19 10:26:52 -07:00 |
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8e4871c5e1
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Tune team params
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2023-12-18 16:37:31 -07:00 |
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c0c64e812f
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Enable default threading over neighbors for half list
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2023-12-18 11:29:42 -07:00 |
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7414fdaa47
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Merge branch 'develop' of github.com:lammps/lammps into kk_half_thread
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2023-12-18 09:03:39 -07:00 |
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ba4ac991b6
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small fix for ilp/tmd and KC/full
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2023-12-18 16:06:36 +08:00 |
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d2ca1fe354
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avoid that mliappy is initialized multiple times
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2023-12-16 23:15:56 -05:00 |
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695a81ef70
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avoid uninitialized data access
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2023-12-16 21:50:38 -05:00 |
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1ab406ee1a
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read CMAP data blocks one at a time and catch EOF exception to stop reading
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2023-12-16 17:16:06 -05:00 |
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4bf1b1d9c0
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some refactoring and modernization
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2023-12-16 17:15:31 -05:00 |
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fb6a5843b9
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handle comments in CMAP coeff assignments
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2023-12-16 17:14:47 -05:00 |
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96ef731f06
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remove unused items
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2023-12-16 17:14:19 -05:00 |
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e100a42087
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(re)throw EOF exception when next_dvector() has not yet read any items
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2023-12-16 17:07:37 -05:00 |
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1f540772af
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Merge branch 'develop' into BPM
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2023-12-15 15:25:35 -07:00 |
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