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073a72d933
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fixing merge conflicts
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2024-01-12 11:12:02 -07:00 |
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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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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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3f677f798a
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Fleshing out tension model
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2023-12-22 17:04:56 -07:00 |
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08d2dd2699
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Prototyping latent heat, other misc fixes
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2023-12-22 10:46:44 -07:00 |
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7403426046
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Argument error in fix rheo
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2023-12-19 13:58:22 -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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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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40f27eb7cf
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update doc file for ilp/tmd
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2023-12-18 17:36:04 +08:00 |
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20183ac9cc
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update potential file for ilp/tmd
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2023-12-18 16:56:24 +08:00 |
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8dcf980d0a
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update doc of ilp/tmd
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2023-12-18 16:55:10 +08:00 |
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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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188e1090e9
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add some corrections and clarifications
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2023-12-17 20:01:47 -05:00 |
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58ed034d7a
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Updated Developer unittest for debugging failed unit tests individually
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2023-12-17 15:42:10 -06:00 |
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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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df7f3b8dea
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Merge pull request #3938 from rbberger/compute_reaxff_bonds_local
new compute: reaxff/atom
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2023-12-14 20:10:52 -05:00 |
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01ab951ff3
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Merge pull request #3833 from evoyiatzis/master
Implementation of analytical expressions for Born matrix of some potentials & inclusion of angle contribution to stress/mop/profile
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2023-12-14 20:08:12 -05:00 |
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1df91f21a1
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workaround hack for macOS
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2023-12-14 18:07:32 -05:00 |
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7dab2b7eee
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add new package files to .gitignore
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2023-12-14 16:21:17 -05:00 |
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603837c96c
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add versionadded tag
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2023-12-14 16:21:04 -05:00 |
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a98ea8c3b2
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Merge branch 'develop' into compute_reaxff_bonds_local
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2023-12-14 16:16:34 -05:00 |
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00c3f14a63
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Merge pull request #3430 from jtclemm/consolidate_neigh_classes
Reducing the number of npair and nstencil classes
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2023-12-13 22:37:45 -05:00 |
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1e0d0e327c
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Merge pull request #4004 from akohlmey/collected-small-changes
Collected small changes and updates
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2023-12-13 16:25:16 -05:00 |
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89c5ee7079
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Merge pull request #3996 from lafourcadep/snann_slcsa
Compute sna/atom on fixed number of neighbors and compute slcsa/atom (Supervised Learning Crystal Structure Analysis tool)
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2023-12-13 14:36:49 -05:00 |
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37cb1ce30f
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Merge branch 'develop' of github.com:lammps/lammps into compute_reaxff_bonds_local
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2023-12-13 11:14:45 -07:00 |
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0cf4c9e7a3
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Whitespace
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2023-12-13 11:07:42 -07:00 |
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0c4a1cb21d
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Merge pull request #4009 from ndtrung81/gpu-updates-Dec23
GPU package updates Dec 2023
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2023-12-13 11:59:10 -05:00 |
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754041ee36
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minor fix
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2023-12-13 11:57:03 -05:00 |
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304e141f24
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add missing define to GNU make based build of pace library as well
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2023-12-13 11:46:01 -05:00 |
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0b35b98722
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add missing define to fix building ML-PACE with conventional build
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2023-12-13 11:30:17 -05:00 |
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f53e2c3398
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update details about unittests
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2023-12-13 00:49:41 -05:00 |
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1cff1deedc
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add valgrind suppressions for MPICH on Fedora 39
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2023-12-13 00:24:49 -05:00 |
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5543912a12
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add missing potential file
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2023-12-12 23:58:43 -05:00 |
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c2dbd7dc9d
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plug one more memory leak
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2023-12-12 23:56:36 -05:00 |
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569c23a1e6
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Fixed typo with the kernel names in lj/cut/coul/cut/soft
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2023-12-12 22:54:50 -06:00 |
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29cf012061
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re-use existing potential file, fix screen/log output, plug memory leaks
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2023-12-12 23:28:09 -05:00 |
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e7c330db9d
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Merge branch 'develop' into snann_slcsa
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2023-12-12 22:30:20 -05:00 |
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26d0671337
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update compute slcsa example to better align with LAMMPS conventions and move to more appropriate folder
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2023-12-12 22:30:15 -05:00 |
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3a89af4469
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silence preprocessor warning from leaking internal define in cython generated code
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2023-12-12 21:52:45 -05:00 |
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8f7d7f9178
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Fixed typo in the pair style lj/cut/coul/cut/soft/gpu header
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2023-12-12 20:15:05 -06:00 |
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6923c04e47
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spelling and formatting fixes. small clarifications
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2023-12-12 21:01:20 -05:00 |
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710776d4e8
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Merge branch 'develop' into collected-small-changes
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2023-12-12 20:35:55 -05:00 |
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98feaa00cb
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Merge pull request #4012 from stanmoore1/kk_fix_temp
Port Fix temp berendsen and rescale to use Kokkos
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2023-12-12 20:34:48 -05:00 |
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