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cddce67931
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Merge branch 'develop' into issue3775_fft_kokkos
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2023-12-18 12:14:15 -05:00 |
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bc7050ab50
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Added LMP_HEFFTE to CMakeLists.txt to attempt to fix a merge conflict
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2023-12-18 12:11:31 -05:00 |
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d02ffb0e70
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Updated Summit & Frontier template Makefiles
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2023-12-18 12:06:41 -05:00 |
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bc47f4f3a3
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Updated CMake preset files for kokkos-cuda and kokkos-hip
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2023-12-18 11:56:23 -05:00 |
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a6addbc907
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Updated documentation for FFT_KOKKOS_ flags and CMake variable selection
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2023-12-18 11:30:56 -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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c45183d45c
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Updated CMake build system to allow for FFT_KOKKOS parameter. Updated CMakeLists.txt to print the correct value when summarizing.
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2023-12-14 15:38:45 -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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6d1d515f3a
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Fix compile issue
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2023-12-13 15:32:32 -07:00 |
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68c53886b8
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Revert some name changes
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2023-12-13 15:09:02 -07:00 |
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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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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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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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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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e80c3d3215
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Revert FFT_AT name change
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2023-12-12 12:20:24 -07:00 |
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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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