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41495579a6
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update list
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2023-12-16 00:18:05 -05:00 |
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5358a1b3b1
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2023-12-14 20:16:11 -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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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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54ff3cf78f
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include new platform call in docs
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2023-12-14 11:21:09 -05:00 |
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757f28f8bf
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correct info about fix halt default setting
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2023-12-14 10:59:30 -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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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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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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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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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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ecc460b358
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Added the new pair styles to Command_pairs.rst and pair_style.rst
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2023-12-12 17:17:32 -06:00 |
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8104f68bc1
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Merge pull request #3963 from mkstoyanov/heffte_integration
Heffte integration
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2023-12-12 17:27:02 -05:00 |
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75c3959cea
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Merge pull request #4006 from Birfy/develop
Fixing typos in fix_nh_uef.rst
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2023-12-12 16:26:16 -05:00 |
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c33d950ac3
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Merge pull request #3869 from jmgoff/compute-pace-update
Compute pace update
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2023-12-12 16:19:41 -05:00 |
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d3eed12071
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include documentation integration checks into "make check" in the src folder
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2023-12-12 13:43:10 -05:00 |
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e241f08cfe
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Finish first version of compute reaxff/atom docs
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2023-12-11 14:05:42 -07:00 |
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9d51d9c0e9
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Update docs
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2023-12-11 12:55:06 -07:00 |
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25bb1633c3
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fix typo and be more precise in describing what "Loop" time means
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2023-12-11 09:48:07 -05:00 |
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37535267da
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clarify docs about fix phonon dependency on KSPACE
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2023-12-10 15:27:50 -05:00 |
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9a625b715a
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use Langevin thermostat with fix rigid/small instead of fix rigid/nvt/small
also intra-molecular non-bonded interactions are excluded now
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2023-12-10 09:50:51 -05:00 |
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267e360bac
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Fixed bugs with acquiring depsh from lib/gpu, updated the doc page
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2023-12-09 15:39:54 -06:00 |
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54a6143e9e
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Updated the doc pages for sph/lj/gpu and sph/taitwater/gpu
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2023-12-08 14:27:00 -06:00 |
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884af7e88c
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update list of supported pair styles and parameters
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2023-12-06 13:53:45 -05:00 |
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e05751f487
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Update fix_nh_uef.rst
Fixing typo
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2023-12-06 08:14:12 -05:00 |
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9c103ff6e2
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fix some accumulated formatting and spelling issues in the manual
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2023-12-06 02:59:47 -05:00 |
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b94642ccf8
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Merge branch 'develop' into collected-small-changes
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2023-12-06 02:51:51 -05:00 |
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30051ec260
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Merge pull request #3858 from jtclemm/new-computes
Adding tools to identify rattlers and measure nonaffine displacement
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2023-12-06 02:51:21 -05:00 |
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c092de9bc3
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Merge pull request #3985 from yury-lysogorskiy/feature/zbl
ACE/ZBL core repulsion (+Kokkos implementation)
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2023-12-06 01:22:06 -05:00 |
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131f3cee20
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fix typo
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2023-12-05 22:09:06 -05:00 |
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21027d660d
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Clarify exception handling some more.
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2023-12-05 16:35:07 -05:00 |
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e53b3c76f5
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Updated doc pages for the added pair styles, added a cmake preset for gpu-cuda, added "comm_modify vel yes" to in.mdpd
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2023-12-05 15:32:57 -06:00 |
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7d8de8301f
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Merge branch 'develop' into compute-pace-update
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2023-12-05 06:05:34 -05:00 |
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a5894d8ab3
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clarify
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2023-12-05 03:18:56 -05:00 |
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250307f7c6
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add description for undocumented Body entries in molecule command
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2023-12-04 21:29:37 -07:00 |
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1f7d262bd7
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add mol keyword to fix rigid doc
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2023-12-04 16:01:39 -07:00 |
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21701a5eac
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correct dpi to get proper image scaling in PDF output
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2023-12-02 16:34:32 -05:00 |
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4035291a48
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Merge branch 'develop' into collected-small-changes
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2023-12-02 08:17:11 -05:00 |
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f0d8a70757
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Merge pull request #4002 from akohlmey/moltemplate-howto
Add moltemplate tutorial to HowTo section
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2023-12-02 07:58:09 -05:00 |
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1b282ad3fd
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Merge pull request #4001 from akohlmey/remove-reaxc
Remove "reax/c" alias for sources and examples and require to use "reaxff"
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2023-12-02 02:32:12 -05:00 |
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e41d9cb746
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added explanations about the stock backend to the cmake
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2023-12-01 15:21:23 -05:00 |
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3c331321b3
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update the naming convention
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2023-12-01 15:12:23 -05:00 |
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bc7d0f5d50
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renamed cmake option
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2023-12-01 15:12:23 -05:00 |
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d0ae489dda
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addressed some pr comments
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2023-12-01 15:12:23 -05:00 |
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