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8079f014bc
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final tweaks
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2022-05-06 00:47:35 -04:00 |
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773e3a87d9
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add docs for create_atoms mesh
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2022-05-06 00:47:05 -04:00 |
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ff21142042
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Merge remote-tracking branch 'github/develop' into create-atoms-mesh
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2022-05-05 23:02:53 -04:00 |
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bd373d6038
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Merge pull request #3119 from erozic/feature-create-atoms-exclude
Feature create atoms overlap
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2022-05-05 22:42:40 -04:00 |
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7601a5c0fb
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correct/improve formatting
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2022-05-05 22:20:43 -04:00 |
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8ed401ce12
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spelling
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2022-05-05 21:34:31 -04:00 |
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664943589e
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Merge remote-tracking branch 'github/develop' into feature-create-atoms-exclude
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2022-05-05 21:09:39 -04:00 |
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8dbfc0799c
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whitespace
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2022-05-05 20:15:36 -04:00 |
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46d638af0c
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Merge branch 'feature-create-atoms-exclude' of https://github.com/erozic/lammps into feature-create-atoms-exclude
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2022-05-06 01:48:37 +02:00 |
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ae230a33f5
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Bug fix (user_quat initial value not set)
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2022-05-06 01:47:45 +02:00 |
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d4f212183e
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initial exact logic for delete_atoms partial
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2022-05-05 17:45:42 -06:00 |
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568e9c5878
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Merge pull request #3237 from emilyviolet/hipfft
Add support for hipFFT with PPPMKokkos
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2022-05-05 19:39:52 -04:00 |
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5784fab588
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starting to add timer-style variable
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2022-05-05 17:04:50 -06:00 |
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484a7c5db0
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tweaked comments
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2022-05-05 16:22:19 -06:00 |
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7071f819d0
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Header fix (add_molecule)
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2022-05-05 23:53:14 +02:00 |
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93c0f09c31
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Logic fix in random-overlap and comment implemented
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2022-05-05 23:35:11 +02:00 |
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4e61530593
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sign flip on bitorsion virial
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2022-05-05 15:07:26 -06:00 |
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329a299952
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virial change for bitorsions
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2022-05-05 13:34:32 -06:00 |
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31281d466d
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fix typo in angle_amoeba virial
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2022-05-05 13:30:55 -06:00 |
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e5e3478afd
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Update CMake
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2022-05-05 12:30:37 -06:00 |
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bee7b09377
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fix cut-n-paste bug
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2022-05-05 14:05:22 -04:00 |
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3b68c0ea24
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Update Makefile comment
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2022-05-05 14:02:29 -04:00 |
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b79c0bc7b4
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Update Kokkos library in LAMMPS to v3.6.0
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2022-05-05 11:44:47 -06:00 |
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3b9389e86c
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Update .gitignore
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2022-05-05 12:23:52 -04:00 |
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2c95f84acc
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Tweak error messages
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2022-05-05 12:17:00 -04:00 |
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c05af749df
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Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
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2022-05-05 12:15:28 -04:00 |
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24b94551a2
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Update Kokkos AMD Makefiles
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2022-05-05 11:59:32 -04:00 |
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99d4f83fa8
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preliminary implementation
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2022-05-05 09:56:22 -04:00 |
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6c28b55c13
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return nullptr instead of out-of-range data
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2022-05-05 07:50:45 -04:00 |
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09f82d5fea
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removed old neighbor chain construction functions
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2022-05-05 12:35:44 +01:00 |
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055ed24653
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removed print statements again
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2022-05-05 11:43:37 +01:00 |
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ee6e47388a
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used domain->closest_image to find proper local ids for bonded atoms, method works
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2022-05-05 11:41:30 +01:00 |
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296988e895
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Merge branch 'develop' into shake-with-minimize
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2022-05-05 02:12:49 -04:00 |
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2b1716cb3a
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fix more bugs with dump_modify every/time
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2022-05-05 00:06:08 -04:00 |
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bd4bbbddbe
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Merge pull request #3245 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_4May2022
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2022-05-04 19:57:23 -04:00 |
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2aa1c6975f
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fix typo
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2022-05-04 19:09:19 -04:00 |
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e285ba43eb
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Merge branch 'develop' into next_patch_release
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2022-05-04 19:08:10 -04:00 |
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582de4f951
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Merge pull request #3248 from akohlmey/add_set_time
Add time option to the "reset_timestep" command and make the "time" property restartable
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2022-05-04 18:43:07 -04:00 |
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dcd6c18e45
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update indent
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2022-05-04 17:50:34 -04:00 |
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4c6cb8648b
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replace image with embedded latex text
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2022-05-04 17:50:25 -04:00 |
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6b47d6246b
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more changes and some debugging on a test script
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2022-05-04 15:28:50 -06:00 |
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cc437c78a0
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some logic and syntax changes to code and doc page
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2022-05-04 14:34:05 -06:00 |
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edda6b6f70
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Merge remote-tracking branch 'github/develop' into add_set_time
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2022-05-04 16:29:54 -04:00 |
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803376b1b4
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Merge pull request #3241 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2022-05-04 16:26:02 -04:00 |
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e897ab7611
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improve error messages
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2022-05-04 16:25:12 -04:00 |
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ba3aa8fab5
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remove NULL option for reset_timestep
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2022-05-04 16:21:06 -04:00 |
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81bb4bfc23
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Merge branch 'collected-small-changes' into add_set_time
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2022-05-04 15:49:14 -04:00 |
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059c84bf41
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Merge branch 'develop' into add_set_time
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2022-05-04 15:47:28 -04:00 |
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eec86c8038
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Merge branch 'develop' into collected-small-changes
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2022-05-04 15:45:38 -04:00 |
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ad6cebb049
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Merge pull request #3246 from GenieTim/compute-abs-sum
Implement a aveabs and sumabs reduce command
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2022-05-04 14:46:54 -04:00 |
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