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60f1233b07
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Merge branch 'lammps:develop' into create_atoms-overlap_w_mol
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2024-01-10 19:55:18 -05:00 |
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7ca2dcac62
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Merge pull request #4034 from jorge-ramirez-upm/correct-fix-ave-correlate-long
Small correction to fix/ave/correlate/long to show the right output after a restart
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2024-01-08 17:01:22 -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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1e9eb933be
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Merge pull request #4031 from stanmoore1/kk_pace_opt
Optimize Kokkos PACE pair style for GPUs
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2024-01-05 02:48:45 -05:00 |
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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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3076f1c5f8
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Merge pull request #4018 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2024-01-04 17:47:23 -05:00 |
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e26a762f88
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improve compatibility of oneapi.cmake preset
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2024-01-04 11:21:38 -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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e00fc992fc
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skip python tests using numpy that fail randomly on macOS
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2024-01-03 15:10:37 -07:00 |
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4fbb913425
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skip python tests using numpy that fail randomly on macOS
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2024-01-03 15:07:41 -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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9546fd89e5
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adjust heading levels
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2023-12-23 12:16:53 -05:00 |
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05bbb94345
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add graph to show relation between branches and versions of LAMMPS
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2023-12-23 12:06:38 -05:00 |
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5d9f384338
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recreate graphvis images with graphviz 8.1
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2023-12-23 11:58:40 -05:00 |
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b01065b398
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use "neato" layout only for lammps-classes.dot to avoid issues with recent graphviz versions
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2023-12-23 11:57:58 -05:00 |
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bdb0fc6b7a
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replace non-ASCII character
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2023-12-23 11:35:39 -05:00 |
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0515f07172
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whitespace
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2023-12-23 03:00:11 -05:00 |
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d080a1c218
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Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-23 02:46:55 -05:00 |
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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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6a636d5491
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Merge pull request #4023 from ndtrung81/unittest-debug
Updated the Developer unittest section for debugging failed unit tests individually
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2023-12-22 19:59:14 -05:00 |
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f147df8b44
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add full list of atom pairs
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2023-12-23 08:29:15 +08:00 |
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6489e475b9
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Merge pull request #4022 from akohlmey/cmap-fixes-for-charmm-gui
Corrections for fix cmap to be compatible with CMAP files created by CHARMM-GUI
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2023-12-22 19:19:52 -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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8cf958e241
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Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-22 14:44:27 -05:00 |
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7cfbe77532
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report incompatibility of verlet/split with INTEL package kspace styles
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2023-12-22 13:42:56 -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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c964d8cda8
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skip python tests using numpy that fail randomly on macOS
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2023-12-22 11:35:35 -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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c4124c0995
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correct statement about Xeon Phi support
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2023-12-22 10:28:45 -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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b857cd9e39
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update the doc file
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2023-12-21 11:31:26 +08:00 |
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b58203fc52
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update the doc file
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2023-12-21 10:44:03 +08:00 |
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aa221e2f2b
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add new potential file for aip/water/2dm
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2023-12-21 10:28:53 +08:00 |
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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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e98df7018b
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update the example files
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2023-12-19 08:17:43 +08:00 |
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6c798412b4
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fix typo and remove unnecessary quotes
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2023-12-18 18:52:42 -05:00 |
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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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af222711ae
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Added text to explain the output of ctest -V a bit more
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2023-12-18 15:52:30 -06:00 |
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