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0ac5d8223d
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Whitespace
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2022-03-16 13:06:32 +01:00 |
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8ac1d5bbc5
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Error fixed. Epsilon and sigma must also be symmetric
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2022-03-16 13:04:36 +01:00 |
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8d341e0714
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remove EVAL command
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2022-03-15 17:13:15 -06:00 |
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99fa769800
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more syncing
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2022-03-15 16:15:57 -06:00 |
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2a171cf2a2
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sync new and old versions with current LAMMPS
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2022-03-15 16:10:54 -06:00 |
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636f00276e
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sync with current Modify methods for fix lookup
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2022-03-15 14:12:23 -06:00 |
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ab82590437
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change name of 2 new fixes to include amoeba
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2022-03-15 13:40:29 -06:00 |
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25d8950f94
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Merge branch 'develop' into neigh-request-refactor
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2022-03-15 11:39:45 -04:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1d86b3e270
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reading of bitorsion data file
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2022-03-14 18:08:14 -06:00 |
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8e585620c3
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enable and apply clang-format
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2022-03-14 17:14:40 -04:00 |
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ec97d859b9
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use tokenizer class for parsing
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2022-03-14 17:14:01 -04:00 |
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1d1dea56d8
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whitespace and programming style fixes
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2022-03-14 16:52:58 -04:00 |
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43e486973f
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cosmetic changes. remove debug comments and commented out code.
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2022-03-14 14:40:38 -04:00 |
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b48d35d3db
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initial version of fix bitorsion
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2022-03-14 12:23:01 -06:00 |
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46564c1ee8
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recover compilation on windows
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2022-03-12 18:43:53 -05:00 |
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0778c12f04
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plug memory leaks by freeing MPI data types
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2022-03-12 18:06:01 -05:00 |
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ddb35ee455
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use utils::logmesg and fmtlib. remove use of sprintf() to temporary buffers
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2022-03-12 18:05:05 -05:00 |
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fe9b426c7e
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cosmetic changes
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2022-03-12 16:14:55 -05:00 |
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293ad3fc03
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move lb/fluid pointer initialization to initializer list
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2022-03-12 12:03:18 -05:00 |
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a66228b4d2
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make sure pointer is null on first use
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2022-03-12 09:42:03 -05:00 |
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aca7126cfe
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use newer APIs to access list of fixes in Modify class
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2022-03-12 09:23:36 -05:00 |
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335e7c7bbc
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replace use of iostreams and stringstreams with stdio and fmtlib
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2022-03-12 08:25:56 -05:00 |
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4c090c5d8e
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remove debug comments
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2022-03-12 08:24:51 -05:00 |
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84a7596b7c
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more closely follow LAMMPS programming style conventions
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2022-03-12 08:23:40 -05:00 |
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25b4d8ade1
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move static constants to its own header that is only pulled in by files that use them.
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2022-03-12 08:21:52 -05:00 |
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b27cbbd1a1
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Merge branch 'develop' into CDenniston/develop
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2022-03-12 07:28:30 -05:00 |
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b1119d81a9
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Minor tweaks
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2022-03-11 21:25:44 -07:00 |
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51034c00c0
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Completed documentation
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2022-03-11 20:40:18 -07:00 |
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b9fd86e7ca
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switchinnerflag working for single-element two types SNAP potential
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2022-03-11 17:23:38 -07:00 |
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f691805062
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More
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2022-03-11 16:41:22 -07:00 |
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5216a543ae
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More
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2022-03-11 15:43:48 -07:00 |
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4d13282120
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More
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2022-03-11 15:07:18 -07:00 |
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877b764a36
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More
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2022-03-11 14:38:51 -07:00 |
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8323c4fe45
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More progress
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2022-03-11 14:14:45 -07:00 |
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3f9cc03fc0
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Minor tweaks
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2022-03-11 11:39:06 -07:00 |
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9e78818637
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Minor tweaks
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2022-03-11 11:26:06 -07:00 |
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fd980e8fe0
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support for writing data files to fix pitorsion
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2022-03-11 11:12:59 -07:00 |
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1a04eabb5e
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merge in current develop
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2022-03-11 10:01:25 -07:00 |
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8ba4e7e897
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tweaks to src files, added examples dir
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2022-03-11 09:33:34 -07:00 |
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56658e9c2c
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make automatic plugin loads/unloads mostly silent, count/report number of plugins loaded
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2022-03-11 10:31:53 -05:00 |
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f7f8deb70b
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amoeba vs hippo settings
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2022-03-11 07:24:18 -07:00 |
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01bd3d1da0
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add functionality to auto-load plugins
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2022-03-11 05:52:26 -05:00 |
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45b1213795
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silence warnings from coverity scan
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2022-03-11 04:29:01 -05:00 |
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e8a550aa22
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Reduce memory use in Kokkos package
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2022-03-11 00:07:47 -05:00 |
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3a1921b3ed
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correct SHAKE bond stats output and avoid division by zero
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2022-03-10 23:01:23 -05:00 |
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11d3b13e31
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Added a lot of boilerplate for inner data, not working yet
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2022-03-10 18:40:59 -07:00 |
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90b33a1a3a
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changed bookkeeping of forces
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2022-03-10 16:41:58 -07:00 |
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0658844e04
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first working version of fix pitorsion
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2022-03-10 16:00:05 -07:00 |
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fa9683e6d2
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-03-10 16:00:55 -05:00 |
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