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a24aeb3fc6
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icut, jcut should be doubles
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2025-06-28 03:04:23 -04:00 |
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0cd4ea4d04
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don't use doubles as boolean
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2025-06-28 02:34:58 -04:00 |
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8726deb9b6
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newton_bond is int not double
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2025-06-28 02:34:39 -04:00 |
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46561f57bd
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use utils::inumeric() to parse integers
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2025-06-28 02:34:22 -04:00 |
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aacc30c4d7
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no benefit from declaring _tid const
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2025-06-28 02:33:55 -04:00 |
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2833b7adbd
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make cast to double explicit
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2025-06-28 02:33:38 -04:00 |
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11c4a8b49c
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use math.h function without std:: prefix
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2025-06-28 02:22:25 -04:00 |
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c28869124b
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don't truncate cuberoot to single precision
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2025-06-28 02:22:09 -04:00 |
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bd98354691
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make cast to double precision explicit
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2025-06-28 02:17:25 -04:00 |
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109aec74ea
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remove one more implicit truncation of precision. update unit test again.
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2025-06-28 02:06:49 -04:00 |
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588ed11e85
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avoid comparison with different signedness
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2025-06-28 02:01:48 -04:00 |
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be5602c44f
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apply clang-format
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2025-06-28 02:01:32 -04:00 |
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e78d85725b
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convert to internal linkage with anonymous namespace
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2025-06-28 02:01:23 -04:00 |
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1b36451f6a
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modernize. turn static inline into just inline
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2025-06-27 23:58:11 -04:00 |
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d168de00db
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silence compiler warnings
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2025-06-27 23:57:37 -04:00 |
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0c6ce8f23c
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fix typo
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2025-06-27 23:27:44 -04:00 |
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3ffe858a8b
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remove dead code and protect from neighbor list with special neighbors
this addresses most of issue #4639
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2025-06-27 23:25:15 -04:00 |
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c279d194dc
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be paranoid about invalid molecule templates
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2025-06-27 22:47:50 -04:00 |
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6b58058bca
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memory is accumulated in doubles not ints
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2025-06-27 22:38:48 -04:00 |
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0b73966a23
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avoid unneeded copies by using const references where allowed
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2025-06-27 22:36:23 -04:00 |
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5cecfb5c4d
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use explicit type cast
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2025-06-27 22:20:41 -04:00 |
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d2d613c8b4
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bugfix: incorrect application of abs() to doubles
@jtclemm this looks like a real bug.
Can you please check how much of an impact this change has?
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2025-06-27 22:20:32 -04:00 |
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8ddd474145
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use qualified auto, make implicit type casts explicit
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2025-06-27 22:13:44 -04:00 |
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a8fe7e9252
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modernize
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2025-06-27 22:13:16 -04:00 |
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3dd0971aeb
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update unit test reference
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2025-06-27 22:06:09 -04:00 |
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888543ce6d
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improve loopup accuracy
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2025-06-27 22:05:40 -04:00 |
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58e67e95f8
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Merge remote-tracking branch 'github/develop' into static-analysis-updates
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2025-06-27 21:48:40 -04:00 |
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e41fb67903
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update unit tests for changes to tabulated coulomb
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2025-06-27 21:48:03 -04:00 |
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a8d4666233
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more accurate processing of coulomb tables through explicit type casts
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2025-06-27 21:47:53 -04:00 |
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575411c92c
|
Merge pull request #4580 from stanmoore1/kk_update_4.6.1
Update Kokkos library in LAMMPS to v4.6.1
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2025-06-27 15:05:16 -04:00 |
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f1d19c96cb
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.6.1
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2025-06-27 09:50:48 -06:00 |
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8095b9eec0
|
use qualified auto
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2025-06-26 14:49:56 -04:00 |
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bf1ad04555
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don't use floating point as boolean
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2025-06-26 14:49:47 -04:00 |
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4a58be05fa
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simplify
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2025-06-26 14:42:13 -04:00 |
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f763420c53
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use qualified auto
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2025-06-26 01:06:27 -04:00 |
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fe7bdf5941
|
make destructor virtual
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2025-06-26 01:06:16 -04:00 |
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ed279cb9f9
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fix up more cases where floating point numbers were used as boolean
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2025-06-26 00:59:02 -04:00 |
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5ad24fc733
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restore old version and add comment why it cannot be modernized
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2025-06-26 00:22:59 -04:00 |
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4309666fa2
|
remove exception qualifier
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2025-06-26 00:11:29 -04:00 |
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3c13eebcb2
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must use override instead of virtual
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2025-06-25 23:56:25 -04:00 |
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e24b329e1b
|
avoid unnecessary string copies as parameters
|
2025-06-25 23:51:22 -04:00 |
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3e9560190c
|
don't use floating point numbers as booleans
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2025-06-25 23:48:06 -04:00 |
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7597a227f4
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modernize: replace typedef with using, use = default for default members
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2025-06-25 23:39:38 -04:00 |
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2a3afae3ff
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modernize: use range based loop and .data() of containers
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2025-06-25 23:39:03 -04:00 |
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ad8d722c68
|
use C++11 style initializer
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2025-06-25 23:19:08 -04:00 |
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1906444a1d
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use utils::inumeric() for integers and use qualified auto
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2025-06-25 23:16:17 -04:00 |
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de46b3b8bf
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modernize in colvars package
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2025-06-25 23:11:26 -04:00 |
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e9b5e55f18
|
used .data() to access underlying raw data of container
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2025-06-25 20:22:30 -04:00 |
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96d1704b8e
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need another epsilon relaxation
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2025-06-25 20:21:23 -04:00 |
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9cc2638c91
|
modernize code
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2025-06-25 20:02:41 -04:00 |
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