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b199368c19
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add extract function to fix_property_atom
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2023-12-14 11:10:33 +10:00 |
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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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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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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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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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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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7ed8779d28
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tweak another epsilon for new GPU pair style
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2023-12-11 23:18:08 -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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669782cd5f
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Saved some exp operations
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2023-12-11 21:26:12 -06:00 |
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93f8ada8dc
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Fixed ecoul issue with the coul/slater/long kernels
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2023-12-11 21:21:31 -06:00 |
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1651a7741a
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relax epsilon for coul/slater long test a little for GPU forces
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2023-12-11 18:51:09 -05:00 |
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6e0e1dc44f
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Fixed atom force issues with the coul/long/slater kernels
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2023-12-11 17:10:43 -06:00 |
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354db72a10
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update github action script for setting up python
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2023-12-11 17:42:06 -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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9d51d9c0e9
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Update docs
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2023-12-11 12:55:06 -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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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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76bf35fa4d
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Added -allow-unsupported-compiler to nvcc for both CMake and traditional CUDA builds
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2023-12-10 14:42:27 -06:00 |
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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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e727ec1eac
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Fixed compiling bugs revealed by CUDA builds, removed unused variables
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2023-12-09 16:46:10 -06:00 |
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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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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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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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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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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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