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c7b24cb1e3
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always accept "mliappy" and "unified" keywords, but print suitable error if not supported
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2022-09-24 03:32:35 -04:00 |
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c581fca39a
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Merge branch 'develop' into mliappy_unified
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2022-09-24 03:07:31 -04:00 |
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49a3be17cb
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c-library functions should be always present, documented, and lowercase
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2022-09-24 03:07:24 -04:00 |
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8ad478697e
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Remove trailing whitespace
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2022-09-23 17:20:27 -06:00 |
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a3326841ad
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Add MLIAP NumPy Ta06A example
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2022-09-23 17:01:59 -06:00 |
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597540dfb4
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-09-23 16:51:29 -06:00 |
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5aad045686
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Improve incompatible python interpreter warning
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2022-09-23 16:51:20 -06:00 |
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9eee1bbb5f
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Fix MLIAP Unified LJ example logs
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2022-09-23 16:04:15 -06:00 |
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43aabc7985
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Update comments and documentation
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2022-09-22 18:29:45 -06:00 |
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e230a3bb5b
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Merge pull request #3450 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-09-22 17:24:08 -04:00 |
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3c5e446165
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avoid null pointer dereference
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2022-09-22 13:21:54 -04:00 |
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24fd02725c
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make operator precedence explicit
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2022-09-22 13:21:33 -04:00 |
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96f04237c1
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fix memory leak and avoid uninitialized data access
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2022-09-22 13:16:38 -04:00 |
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4f0caca9d8
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make sure data is initialized
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2022-09-22 13:05:32 -04:00 |
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659ac90537
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Merge branch 'develop' into collected-small-changes
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2022-09-22 12:25:30 -04:00 |
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422042bf66
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Merge pull request #3455 from lammps/fix-pair-min-tweak
Adjust fix pair to work better with minimization
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2022-09-22 12:25:04 -04:00 |
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4a072d10db
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make sure array is initialized
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2022-09-22 12:24:09 -04:00 |
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e3729e51e8
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remove unused method, modernize errors and access to molecule class, reformat
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2022-09-22 12:23:52 -04:00 |
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6fac8f1688
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remove unused NeighRequest member variable index
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2022-09-22 11:32:14 -04:00 |
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6c9c61e763
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remove debug output
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2022-09-22 10:45:53 -04:00 |
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2b27fd8acb
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address possible initialization issues reported by coverity scan
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2022-09-22 10:34:23 -04:00 |
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4f0cdcbe37
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Merge branch 'develop' into collected-small-changes
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2022-09-22 10:25:20 -04:00 |
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b4bc780c76
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-22 02:14:54 -06:00 |
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13b34a9d69
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Merge pull request #3448 from jtclemm/BPM
Updates to BPM package
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2022-09-21 20:02:40 -04:00 |
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90212a6c35
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Merge branch 'BPM' of github.com:jtclemm/lammps into BPM
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2022-09-21 15:28:35 -06:00 |
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fc969bc99b
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Adding parentheses to logic statement in fix update/special/bonds
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2022-09-21 15:28:23 -06:00 |
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39763444c5
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add lasttime check to fix pair
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2022-09-21 14:03:04 -06:00 |
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0343ad09ea
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additional formatting updates
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2022-09-21 15:58:12 -04:00 |
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ad76bb2997
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Merge branch 'patch-2' into collected-small-changes
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2022-09-21 15:52:29 -04:00 |
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51b323fc76
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Fixing typo in pair_gayberne.rst
Fixing typo in the documentation
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2022-09-21 20:01:38 +02:00 |
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7c2013d862
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silence compiler warnings
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2022-09-21 10:01:53 -04:00 |
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83b36f7e4b
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fix some minor documentation issues
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2022-09-21 09:41:55 -04:00 |
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72fab8d5f5
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must depend on libflammps so that there is no race condition
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2022-09-18 16:35:28 -04:00 |
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8d6629cb80
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update MDI library to version 1.4.12 which plugs memory leaks on initialization
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2022-09-18 11:04:57 -04:00 |
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43998570d1
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Remove optional toggle from pair style commands
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2022-09-16 14:10:58 -06:00 |
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1655aba5f3
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Add masses back and change pickle paths
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2022-09-16 14:08:19 -06:00 |
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35c4b791f8
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Add MLIAP Unified LJ example logs
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2022-09-16 02:53:42 -06:00 |
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fc7e39be05
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Fixing overlooked merge conflict in dump_modify.rst
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2022-09-15 16:13:53 -06:00 |
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85bbc4ae47
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Clarifying documentation on use of store/local BPM option
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2022-09-15 16:08:33 -06:00 |
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f764260c53
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Removing BPM bond coefficients from data files
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2022-09-15 15:47:31 -06:00 |
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211d5c468e
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fixing merge conflicts
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2022-09-15 14:49:21 -06:00 |
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e745c8aac4
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Merge pull request #3446 from akohlmey/next-patch-release
Update versions strings for the next patch release
patch_15Sep2022
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2022-09-15 12:33:37 -04:00 |
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3bf7712edf
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Merge pull request #3444 from lammps/sticker-bond-test
Fix bond/swap upgrade with more randomization of bond selection
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2022-09-15 11:11:23 -04:00 |
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3770c02752
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fix typo
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2022-09-15 09:22:20 -04:00 |
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5f2445f215
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Merge branch 'develop' into sticker-bond-test
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2022-09-15 09:20:58 -04:00 |
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c31542fecb
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Merge pull request #3369 from lammps/fix-pair-dump-skip
Fix pair plus dump skip
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2022-09-15 09:06:37 -04:00 |
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e89899955b
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-15 03:01:03 -06:00 |
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aae96b9cb0
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fix multiple typesetting issues and make consistent
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2022-09-14 23:26:01 -04:00 |
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2997fff361
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update version strings
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2022-09-14 16:48:33 -04:00 |
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69034167b8
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update versions strings for the next patch release
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2022-09-14 16:29:10 -04:00 |
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