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d72b390c41
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correct check for box changing fixes
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2021-04-01 08:48:39 -04:00 |
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f48af95d49
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update gcmc example to use fix rigid/small
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2021-04-01 08:23:10 -04:00 |
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7699fb3708
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generalize some checks in fix rigid and rigid/small
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2021-03-31 15:55:31 -04:00 |
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c53f2d4629
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correct USER-OMP respa/omp check
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2021-03-31 14:55:07 -04:00 |
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0bde6c82a3
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remove newton bond off check again
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2021-03-31 14:40:54 -04:00 |
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183b30abd7
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use strmatch() consistently to detect respa and verlet runstyles with optional suffix
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2021-03-30 18:30:22 -04:00 |
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eea2f45a95
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force newton bond to be on since we don't support it to be off (yet)
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2021-03-30 17:19:28 -04:00 |
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e22f9c4768
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newton bond off does not work with atom style template currently
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2021-03-30 16:48:51 -04:00 |
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2e86cb4176
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for atom style template number of bonds does not depend on newton_bond
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2021-03-30 15:33:11 -04:00 |
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8f5d11c0c5
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add missing return
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2021-03-30 13:34:31 -04:00 |
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4ee24b85b0
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fix a few minor issues with the docs
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2021-03-30 11:45:47 -04:00 |
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2dbf59efa9
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update install instructions for updates via patch and git for CMake/GNU make
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2021-03-30 11:43:56 -04:00 |
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71dbf43e09
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error our when Fix:set_molecule() is called with unsupported fixes
also add example input for using fix rigid/small with fix deposit
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2021-03-30 11:10:59 -04:00 |
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57ad6d50f4
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silence compiler warnings
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2021-03-30 10:36:00 -04:00 |
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bfca619957
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fix typos
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2021-03-30 07:49:15 -04:00 |
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40f1a74a7f
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use more precise detection of verlet and respa run styles
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2021-03-30 07:37:39 -04:00 |
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3041561383
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add proper r-RESPA support for fix cmap
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2021-03-30 07:36:53 -04:00 |
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ea105a3c9a
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fix typo
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2021-03-30 07:36:22 -04:00 |
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41de02ee9d
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update granular howto
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2021-03-29 23:44:38 -04:00 |
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2b11848fcc
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bugfix from dan bolintineanu for issue reported on lammps-users by Deng Pan
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2021-03-29 15:26:57 -04:00 |
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9058216a54
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silence compiler warnings
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2021-03-29 14:11:56 -04:00 |
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180d2895c4
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Merge pull request #2678 from akohlmey/collected-small-changes
Collected small changes and fixes
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2021-03-29 14:05:08 -04:00 |
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dbc30f9c19
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Merge pull request #2683 from akohlmey/pair-map-refactor
Refactor element to type mapping code in pair styles
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2021-03-29 12:15:02 -04:00 |
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1e3f1c584c
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simplify by using utils::strdup() fmt::format() and reorder includes
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2021-03-29 08:12:37 -04:00 |
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806f4e73ed
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make dihedral style table/cut a derived class from table and remove redundant code
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2021-03-29 07:32:43 -04:00 |
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e481eb1154
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simplify by using utils::strdup() fmt::format() and reorder includes
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2021-03-29 07:29:14 -04:00 |
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b32570c15e
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simplify by using utils::strdup() and reorder includes
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2021-03-28 22:22:13 -04:00 |
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31726f56e6
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refactor group2ndx and ndx2group commands to use fmtlib, tokenizer and utils
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2021-03-28 14:48:39 -04:00 |
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dfb18caf5a
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simplify using utils::strdup(), update order of include files
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2021-03-27 16:25:55 -04:00 |
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436be824e1
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use std:: namespace for STL containers
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2021-03-27 12:10:40 -04:00 |
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0b73ab96d2
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avoid replicated code, consolidate variables and element mapping
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2021-03-27 12:09:36 -04:00 |
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35abca1b40
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we should include <strings.h> when using strcasecmp()
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2021-03-27 11:18:59 -04:00 |
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e85f945d8e
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fix typos
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2021-03-26 23:12:29 -04:00 |
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756d935d06
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use std:: namespace for STL containers
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2021-03-25 21:13:24 -04:00 |
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53f32cea7e
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simplify using utils::strdup()
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2021-03-25 19:42:41 -04:00 |
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2baafda517
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simplify
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2021-03-25 17:19:11 -04:00 |
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2b34d88b71
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fix bug
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2021-03-25 17:19:03 -04:00 |
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27e31c4b15
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simplify
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2021-03-25 14:49:49 -04:00 |
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47b7653d4d
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Merge pull request #2653 from rbberger/code_coverage
Add tests to increase code coverage
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2021-03-24 20:57:46 -04:00 |
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73b9f22681
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Merge pull request #2675 from jrgissing/bond/react-tweak-recent-updates
Bond/react: tweak recent updates
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2021-03-23 13:51:48 -04:00 |
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b7296b6d0b
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consolidate documentation for dihedral styles table and table/cut into one file
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2021-03-23 13:49:37 -04:00 |
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403a7a6f84
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Merge pull request #2677 from stanmoore1/kk_snap_opt
Optimizations to Kokkos SNAP
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2021-03-23 13:32:02 -04:00 |
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4b076e01be
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silence compiler warning
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2021-03-22 21:36:33 -04:00 |
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ca1496e028
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simplify
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2021-03-22 21:36:25 -04:00 |
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56121a524c
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correct equilibrium angle computation for angle style cosine/periodic if b < 0
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2021-03-22 16:26:50 -04:00 |
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58744f0a49
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correct expression for K
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2021-03-22 15:32:24 -04:00 |
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aabfe40ad3
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add missing 1/n**2 term to pair style cosine/periodic energy function
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2021-03-22 15:10:45 -04:00 |
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e8c8ceaf81
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correct attribution of angle style cosine/squared with DREIDING
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2021-03-22 11:28:22 -04:00 |
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e2591a90cf
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Merge branch 'master' of https://github.com/lammps/lammps into kk_snap_opt
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2021-03-22 11:24:46 -04:00 |
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b8f6063578
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correct documentation of angle style cosine/periodic
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2021-03-22 10:47:49 -04:00 |
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