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9c01d64804
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avoid accessing uninitialized data
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2023-12-13 22:39:14 -05:00 |
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48b5e16f5d
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remove unused class members, initialize pointers, adjust programming style
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2023-12-13 22:39:14 -05:00 |
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61fd4d643b
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correct logic for "cannot happen" case
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2023-12-13 22:39:13 -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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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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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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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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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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9100f486cb
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Clarify and fix logic in multi, simplify skip
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2023-12-12 15:51:02 -07:00 |
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2a152eb078
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Merge pull request #4011 from rbberger/python3.12_update
Use PyConfig to initialize Python
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2023-12-12 17:27:24 -05:00 |
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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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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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7881eeaa1c
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silence warnings about unused variables
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2023-12-11 23:15:13 -05:00 |
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e147d131fb
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Fix issue with temp compute
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2023-12-11 12:58:15 -07:00 |
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48c85f7718
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Port Fix temp berendsen and rescale to use Kokkos
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2023-12-11 12:42:45 -07:00 |
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1a3d36fdbf
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Use PyConfig to initialize Python
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2023-12-11 12:39:31 -07:00 |
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15f8488fc4
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update developer contact email
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2023-12-11 13:43:13 -05:00 |
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af74afdf62
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Editing intel files (to be templated)
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2023-12-11 09:02:55 -07:00 |
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7c40170182
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Fixing errors in headers
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2023-12-10 21:37:13 -07:00 |
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bab9fc5533
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Consolidating some skip npair classes
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2023-12-09 22:00:22 -07:00 |
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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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a365cb15b0
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Updating class names in Intel
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2023-12-09 14:18:20 -07:00 |
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3830711dec
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Added the GPU version of sph/heatconduction
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2023-12-09 15:15:13 -06:00 |
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7679043793
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Merge conflicts
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2023-12-08 22:45:17 -07:00 |
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010a7a4d44
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check for out-of-range or invalid numbers more thoroughly
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2023-12-08 21:07:38 -05:00 |
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46a670889d
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Added BaseSPH for sph pair styles, fixed bugs with per-type arrays
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2023-12-08 14:09:39 -06:00 |
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0f78afc66f
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Added atom tag for dpd to work with tag and v
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2023-12-08 00:20:53 -06:00 |
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7fad795141
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Added pair sph/taitwater/gpu in src/GPU
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2023-12-08 00:10:01 -06:00 |
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cad4c25750
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Adding sph/taitwater in lib/gpu
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2023-12-07 17:22:45 -06:00 |
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6fe16c7606
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Added pair style sph/lj/gpu in src/GPU, removed commented codes
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2023-12-07 14:33:47 -06:00 |
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52f576fd1c
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update fix adapt/fep from fix adapt. only supports 2-d parameters for pair styles
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2023-12-06 13:54:44 -05:00 |
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9edf553332
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flag development branch
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2023-12-06 07:22:23 -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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c90999a083
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cosmetic
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2023-12-05 21:56:29 -05:00 |
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fe96d9f836
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Added the GPU version of pair edpd and mdpd
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2023-12-05 13:34:37 -06:00 |
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086cf49a8c
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Added the GPU version of coul/slater/long
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2023-12-05 13:32:33 -06:00 |
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9588ddabf6
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Added the GPU versions of lj/cut/coul/cut/soft and lj/cut/coul/long/soft
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2023-12-05 13:30:26 -06:00 |
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73f1bac827
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remove commented out code. print warnings only on mpi rank 0
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2023-12-05 06:09:34 -05:00 |
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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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69fb814b33
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Remove duplicated code, small whitespace tweaks
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2023-12-04 17:31:38 -07:00 |
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