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01a54723d7
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more iwyu updates
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2022-12-11 23:40:31 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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80df29a736
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merged in develop
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2022-09-07 14:12:26 -06:00 |
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b0f58bd7c4
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select array dimension so they cannot be overflown
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2022-09-01 16:03:56 -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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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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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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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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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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6100e1fafb
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code tweaks and update of examples
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2022-07-07 14:33:19 -06:00 |
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f1b14fa4a2
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improve formatting
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2022-07-05 00:16:31 -04:00 |
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82c467d79f
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remove debug code
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2022-07-03 06:53:13 -04:00 |
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886d95c32d
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clang-tidy fixes
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2022-07-02 23:16:13 -04:00 |
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57a569eb3b
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Merge remote-tracking branch 'github/amoeba' into amoeba-ak
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2022-07-02 21:58:15 -04:00 |
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d385a9be9d
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finished debug of induce iterations
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2022-07-01 13:13:57 -06:00 |
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025d465ab7
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more debugging on dipole induce
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2022-06-30 11:44:31 -06:00 |
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6549ba16bf
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debugging of dipole iterations
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2022-06-28 13:35:49 -06:00 |
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302287e4d0
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debug comment for extending preconditioner neigh list
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2022-06-09 14:19:53 -06:00 |
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9f7f043e83
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whitespace
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2022-05-28 11:23:45 -04:00 |
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e8dfb2fc38
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fix off-by-one bug
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2022-05-28 09:23:08 -04:00 |
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a8eb248b1e
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reduce compiler warnings. avoid uninitialized data access. consolidate labeling
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2022-05-28 09:19:35 -04:00 |
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d4904dd5fc
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Merge branch 'amoeba' into amoeba-ak
# Conflicts:
# src/AMOEBA/amoeba_dispersion.cpp
# src/AMOEBA/angle_amoeba.cpp
# src/AMOEBA/pair_amoeba.cpp
# src/pair.h
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2022-05-28 05:23:19 -04:00 |
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d7c1e54538
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address some more NOTE comments
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2022-05-27 17:30:20 -06:00 |
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2b51a92231
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error check for per-atom eng/virial request
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2022-05-18 10:13:56 -06:00 |
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df2ecf5bf8
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timings, energy, virial tallying
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2022-05-18 08:49:31 -06:00 |
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dbcc08ba00
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more refactoring for memory usage
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2022-05-17 16:26:53 -06:00 |
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e07b46c771
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refactoring edits
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2022-05-17 14:40:09 -06:00 |
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723bf202c0
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make use of utils::logmesg() and fmt::format
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2022-04-28 19:35:55 -04:00 |
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a2a6437575
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simplify creation and lookup of fix store instances
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2022-04-28 19:35:55 -04:00 |
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e43730bd74
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add chkttor method to bitorsions
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2022-04-22 15:30:16 -06:00 |
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cc5bfd934d
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change tagint to double storage
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2022-04-19 11:49:55 -06:00 |
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c015851fbf
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fix 64-bit bug
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2022-04-19 07:39:07 -04:00 |
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a9ac398d2b
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correct for updated forward/reverse comm API
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2022-04-18 22:08:05 -04:00 |
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df74043d03
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correct homepage URL
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2022-04-18 21:23:11 -04:00 |
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89195363d6
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whitespace
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2022-04-18 21:20:13 -04:00 |
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8932d9ffaa
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doc pages for AMOEBA/HIPPO
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2022-04-18 16:38:41 -06:00 |
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46f88011bd
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input syntax include/exclude bug
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2022-04-04 17:01:10 -06:00 |
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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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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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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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67f7e44688
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changes to angle and improper amoeba terms
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2021-12-15 11:44:38 -07:00 |
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9c095e8d76
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new AMOEBA package
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2021-08-25 16:29:22 -06:00 |
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