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63caa8bb44
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reorder so that kspace follows improper and comes before compute
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2022-03-28 15:12:25 -04:00 |
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120c080fc2
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avoid converting a null pointer to a std::string and correct error check
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2022-03-28 15:07:23 -04:00 |
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9920b22509
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programming style updates
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2022-03-28 15:06:55 -04:00 |
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cd8cdc711c
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Merge pull request #3189 from CDenniston/develop
remove defunct LBtype argument from lb/fluid doc
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2022-03-28 14:12:00 -04:00 |
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540cf9b6d7
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Merge pull request #3188 from njzjz/kspace_plugin
support kspace style plugin
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2022-03-28 11:58:40 -04:00 |
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51c41f09bf
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recover unit tests for variables
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2022-03-28 09:21:25 -04:00 |
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af4afb7e03
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modify error/warning message
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2022-03-28 21:14:13 +08:00 |
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ebf2b1e706
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add doc for compute fep/ta
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2022-03-28 20:01:59 +08:00 |
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d7f95da8f3
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add extract_setting special function to variable command
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2022-03-28 08:00:29 -04:00 |
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4545954385
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reformat for wider lines
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2022-03-28 07:24:51 -04:00 |
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13228ca29a
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add dimension check
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2022-03-28 13:34:36 +08:00 |
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c52bffda9c
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remove defunct LBtype argument from lb/fluid doc
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2022-03-27 11:26:23 -04:00 |
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cf17fd2306
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remap ghost atoms, no need to forward_comm()
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2022-03-27 21:49:51 +08:00 |
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603136a93b
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rename some function & variable, output delta area
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2022-03-27 20:52:00 +08:00 |
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7c333b8e07
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include bonded eng, cancel neigh build & fix bugs
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2022-03-27 20:22:16 +08:00 |
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ff107315cb
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need to always extract the path to MPI include directory
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2022-03-26 23:20:57 -04:00 |
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980b6cada7
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update formatting
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2022-03-26 10:55:10 -04:00 |
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36444a1db1
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add DOI for 29 September 2021 version
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2022-03-26 10:48:45 -04:00 |
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356091e1e0
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support kspace plugin
I need such feature in the development of deepmd-kit.
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2022-03-26 03:39:07 -04:00 |
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2e84700224
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delete unused variable "pairflag"
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2022-03-26 13:55:22 +08:00 |
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dc668ed0df
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update to README instructions
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2022-03-25 16:11:17 -06:00 |
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55d3edef2f
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doc info in sequence_driver.py
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2022-03-25 16:10:43 -06:00 |
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d710d19aef
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Enforce pre_exchange() order for (currently) unused update option
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2022-03-25 15:56:59 -06:00 |
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4d037376af
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include GHub whitespace changes
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2022-03-25 15:19:13 -06:00 |
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0c1516b34d
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Add another missing change
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2022-03-25 14:14:42 -07:00 |
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055fefc542
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finished MDI engine and test script debugging
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2022-03-25 15:07:38 -06:00 |
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d648247b80
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whitespace
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2022-03-25 13:03:56 -07:00 |
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d131223161
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Restore changes lost in Git shuffle
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2022-03-25 12:59:45 -07:00 |
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9f0eb2ea1a
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Add note about memory
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2022-03-25 12:17:33 -07:00 |
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b14086f3f9
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Update docs
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2022-03-25 12:12:04 -07:00 |
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a5e22c07c7
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Merge branch 'kk_npair_ghost_gpu' of github.com:stanmoore1/lammps into neigh_transpose
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2022-03-25 11:49:17 -07:00 |
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01abeda9ef
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_npair_ghost_gpu
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2022-03-25 12:08:32 -06:00 |
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e2e046c452
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add missing host overload to make Clang happy
Change-Id: Ib0bd9dec3ecc6bf13b9894b07024172a9810cd77
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2022-03-25 12:05:25 -06:00 |
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17b35878ea
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Add version of Kokkos Ghost neigh list optimized for GPUs
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2022-03-25 12:03:20 -06:00 |
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c3f4dac7dc
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Small tweak to comments
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2022-03-25 09:45:05 -07:00 |
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6dae6198a2
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Add neigh transpose as Kokkos package option
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2022-03-25 09:17:39 -07:00 |
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2279b28df2
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Update from upstream
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2022-03-25 09:00:56 -07:00 |
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8e9b508c88
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Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
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2022-03-25 16:01:35 +01:00 |
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274db39aa5
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demo of new compute style fep/ta
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2022-03-25 22:41:39 +08:00 |
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29ada4e263
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Update description header
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2022-03-25 11:19:59 +00:00 |
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2ae448d9d0
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Add kokkos-sycl.cmake & relevant compiler flags
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2022-03-25 11:05:09 +00:00 |
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58f59197ff
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silence warnings from coverity scan
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2022-03-25 05:30:01 -04:00 |
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5663a9c38b
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print current LAMMPS version number in configuration summary
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2022-03-24 17:07:45 -04:00 |
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4e180bc237
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update URL for downloading old LAMMPS versions
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2022-03-24 17:02:07 -04:00 |
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08bdaf8ca7
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Merge pull request #3184 from akohlmey/next_patch_release
Update version strings for next patch release
patch_24Mar2022
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2022-03-24 14:27:29 -04:00 |
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6fd8b2b177
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Merge pull request #3122 from akohlmey/maintenance-2021-09-29
Third round of maintenance fixes for the stable release
patch_29Sep2021_update3
stable_29Sep2021_update3
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2022-03-24 14:20:52 -04:00 |
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dad8fb8b06
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Removing residual files
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2022-03-24 11:44:44 -06:00 |
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82f4487d4d
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Merge pull request #3185 from akohlmey/collected-small-changes
Final small changes for patch release
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2022-03-24 13:25:01 -04:00 |
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6edaf42b3d
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fix temperature initialization bug in KOKKOS nose-hoover code
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2022-03-24 11:44:24 -04:00 |
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82c5c622b8
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fix temperature initialization bug in KOKKOS nose-hoover code
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2022-03-24 11:44:02 -04:00 |
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