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ae73a9b7f7
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Revert back to original code in npair_ssa_kokkos.h
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2022-05-06 10:05:57 -06:00 |
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73670dafc7
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Merge branch 'develop' into collected-small-changes
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2022-05-06 11:45:51 -04:00 |
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aae44892c0
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consolidate all FFT related redundant defines and typedefs in a single header
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2022-05-06 11:27:17 -04:00 |
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6ec169fa9d
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Fix warnings in Kokkos package
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2022-05-06 08:23:45 -06:00 |
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a35a2441ce
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-05-06 04:48:19 -04:00 |
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abefff828d
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plug memory leak
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2022-05-06 04:39:38 -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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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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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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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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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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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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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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61214b9a52
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Merge pull request #3243 from akohlmey/delete-by-variable
Implement variable option for delete_atoms
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2022-05-04 13:50:00 -04:00 |
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f8742d599b
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merge set_time command into reset_timestep
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2022-05-04 13:24:52 -04:00 |
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d4a93ff9c7
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Merge pull request #3247 from vladgl/adp-kk
Kokkos accelerated variant for adp pair style
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2022-05-04 13:05:29 -04:00 |
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517d934f7c
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more edits
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2022-05-04 10:51:00 -06:00 |
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87b99306ba
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make force_clear() a public pure function in min.h and integrate.h
these are required changes for adding NWChem couping support as a fix
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2022-05-04 12:30:17 -04:00 |
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af32267db3
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Merge branch 'develop' into compute-abs-sum
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2022-05-04 12:23:50 -04:00 |
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7fa2fe134c
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Fix typo
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2022-05-04 10:18:11 -06:00 |
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515e2928a9
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Sync with pair eam
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2022-05-04 10:15:36 -06:00 |
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8a5e7fa609
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update docs
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2022-05-04 12:07:59 -04:00 |
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