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86d1aacf7e
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add function to dispatch LAMMPS errors to library interfaces
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2022-09-23 16:28:15 -04:00 |
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0f2a7d3f33
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Merge branch 'develop' into fortran-tinkering
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2022-09-23 12:41:39 -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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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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7c2013d862
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silence compiler warnings
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2022-09-21 10:01:53 -04:00 |
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2d81980de1
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-15 21:33:51 -05:00 |
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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
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2022-09-15 12:33:37 -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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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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a52c4a5537
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improve error messages
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2022-09-14 14:35:57 -04:00 |
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15bc70ae4d
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-14 14:01:42 -04:00 |
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9a44d708e9
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-09-13 23:49:17 -05:00 |
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197ce9187e
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small programming style updates
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2022-09-13 06:31:49 -04:00 |
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526cc1566e
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cosmetic
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2022-09-13 06:13:37 -04:00 |
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abfdb5bca3
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whitespace
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2022-09-12 18:33:27 -04:00 |
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893586c8eb
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-12 18:19:12 -04:00 |
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170e657bde
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Merge branch 'develop' into fix-gcmc-with-latte
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2022-09-12 18:15:51 -04:00 |
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f68b50b5c1
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Merge branch 'develop' into sticker-bond-test
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2022-09-12 18:15:24 -04:00 |
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60e172c18c
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disable assertion to avoid bogus warning from some compilers
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2022-09-12 17:01:31 -04:00 |
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5e3adfa710
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trigger newsystem in LATTE if atom count changes - e.g. fix gcmc
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2022-09-12 14:40:10 -06:00 |
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3e51cfc4d1
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avoid ambiguous variable override with due to for scoping
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2022-09-12 16:27:54 -04:00 |
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572e8cc399
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random permulations of both I and J atoms in double loop
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2022-09-12 09:18:06 -06:00 |
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ed0af32fce
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properly initialize Atom class member and avoid side effects during write data
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2022-09-11 22:11:22 -04:00 |
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34714dba29
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improve error messages
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2022-09-11 22:10:50 -04:00 |
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7e921b5e24
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Merge branch 'define_nv_restrict' of github.com:Vsevak/lammps into collected-small-changes
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2022-09-10 19:53:20 -04:00 |
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e45fa36717
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improve error messages
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2022-09-10 19:47:28 -04:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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9b172d66f8
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recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
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2022-09-10 12:50:45 -04:00 |
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f62746fc66
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Fix noalias definition so that it compiles with nvc++
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2022-09-10 13:28:25 +03:00 |
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f36c900b6d
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fix memory buffer size issue when using dump_modify image for dump style atom
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2022-09-10 04:54:37 -04:00 |
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b3faffd32d
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clear custom keywords when default column names change with dump_modify scale or image
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2022-09-10 04:54:09 -04:00 |
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f050581363
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move keywords to be sorted alphabetically
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2022-09-10 04:53:38 -04:00 |
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4cca198adf
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fix issues from moving code and incorrect merge conflict resolution
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2022-09-10 04:35:13 -04:00 |
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7e6bd892ed
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apply clang-format
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2022-09-10 03:29:32 -04:00 |
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4998c065da
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clang-tidy fixes
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2022-09-10 03:18:06 -04:00 |
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