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681ad88f08
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rename fix STORE_LOCAL to STORE/LOCAL for consistency
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2022-08-05 02:57:38 -04:00 |
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369e9636be
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update {fmt} library to version 9.0.0
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2022-08-04 22:06:37 -04:00 |
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72036caf71
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use make_format_args() instead of make_args_checked() (removed in v9)
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2022-08-04 21:59:37 -04:00 |
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b4df4bffae
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Merge pull request #3380 from stanmoore1/kk_small_changes
Small changes in KOKKOS package
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2022-08-04 16:51:21 -04:00 |
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8d9e0ee9c8
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HIP tuning
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2022-08-04 13:01:24 -04:00 |
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b393bcf6a9
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Remove unused non-public header
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2022-08-04 13:01:13 -04:00 |
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a84c2ab18a
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fix off-by-one bugs, improve error messages
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2022-08-04 12:27:26 -04:00 |
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6c32058728
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adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
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2022-08-04 11:33:14 -04:00 |
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184f55b99f
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fix cut/paste error
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2022-08-04 08:53:43 -06:00 |
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53f49a160f
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add missinng portions of a couple doc pages
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2022-08-04 08:49:38 -06:00 |
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774a3cb64e
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split fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM
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2022-08-04 06:43:15 -04:00 |
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883a25bbd8
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Merge pull request #3375 from akohlmey/next_patch_release
Step version strings for the next patch release
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2022-08-03 17:49:36 -04:00 |
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d7901cb3af
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step version strings for the next patch release
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2022-08-02 13:03:37 -04:00 |
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2dd7c23b6f
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small performance tweak for 5th order spline evaluation
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2022-08-02 10:37:50 -04:00 |
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f7b19a3d47
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-01 01:12:14 -06:00 |
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acadc299a7
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apply powint() in a few more cases
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2022-07-31 18:35:04 -04:00 |
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00cd92954c
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match pow(0,0) = 1.0 behavior in powint()
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2022-07-31 18:32:52 -04:00 |
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ec4c458c7e
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add Pair::extract_atom() method
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2022-07-29 10:54:42 -06:00 |
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b8f4efcb6a
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pre-existing bug fix for delay option with dump computes for pe/virial
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2022-07-28 16:53:39 -06:00 |
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4de0944f8b
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streamlined string ops
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2022-07-28 15:24:58 -06:00 |
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c2d96ba911
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fix uninitialized memory access bug in memory usage computation for fix STORE
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2022-07-28 16:40:35 -04:00 |
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348feddcb6
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new fix pair and dump_modify skip commands
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2022-07-28 12:45:20 -06:00 |
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eb7759c869
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improve formatting and modernize
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2022-07-27 19:49:55 -04:00 |
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ad69c7d157
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simplify through using utils::strdup()
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2022-07-27 19:49:31 -04:00 |
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f039c00442
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add dump skip option
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2022-07-27 17:13:46 -06:00 |
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e583f54ca7
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fix off-by-one bug
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2022-07-27 19:12:36 -04:00 |
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5904fa954e
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new examples/QM/LATTE dir with examples
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2022-07-27 13:17:18 -06:00 |
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925196a24f
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virial adjustments for MDI stress
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2022-07-27 09:38:23 -06:00 |
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11897db197
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add check on extracting elements twice from the library to avoid opaque error later
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2022-07-26 15:00:27 -04:00 |
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10c8a41ad8
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Merge branch 'develop' into mdi-tweak
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2022-07-25 14:27:41 -06:00 |
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7b54b974d3
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remove dead code
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2022-07-25 11:48:21 -04:00 |
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f736248efb
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replace calls to pow() with faster functions for integer powers
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2022-07-25 09:17:37 -04:00 |
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6dc9664087
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avoid uninitialized data access
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2022-07-25 09:06:09 -04:00 |
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e99494d838
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fix copy-n-paste error
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2022-07-25 09:02:54 -04:00 |
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bcc49aca84
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fix logic issue
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2022-07-25 09:01:26 -04:00 |
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762e79c49d
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initialize possibly uninitialized variabled
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2022-07-25 09:01:14 -04:00 |
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f370a9a58a
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less debug
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2022-07-22 14:23:12 -06:00 |
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40920ac6e1
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improved error messages for duplicate or missing entries in manybody potential files
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2022-07-22 12:41:43 -04:00 |
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48ad917d9e
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initialized pointers to null
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2022-07-22 05:33:12 -04:00 |
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c9c9139fd6
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fix off-by-one error and resulting out-of-bounds write access.
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2022-07-22 05:21:13 -04:00 |
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5761647894
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plug memory leak
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2022-07-22 05:15:50 -04:00 |
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1777f16d13
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debug info
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2022-07-21 17:03:13 -06:00 |
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abb27ad1a5
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remove debug line
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2022-07-20 16:29:24 -06:00 |
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10caba7fe0
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more debugging for LATTE engine
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2022-07-20 15:57:20 -06:00 |
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3c99a6b5c4
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Correctly handle the dependency of pair style (and fix) srp/react on the MC package
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2022-07-20 17:01:44 -04:00 |
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d6e8e044df
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change what is required/optional for mdi plugin command
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2022-07-20 09:55:19 -06:00 |
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7cf77a5c2d
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Merge branch 'lammps:develop' into mesocnt_stable
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2022-07-20 14:31:40 +02:00 |
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3685d6974a
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reorder initializers to silence compiler warning
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2022-07-18 14:01:18 -04:00 |
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a99d0aa28e
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added error messages for special_lj and comm vel
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2022-07-18 11:39:02 +02:00 |
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34cb0b7047
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add support for dump_modify colname to dump local
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2022-07-17 11:46:19 -04:00 |
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