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39efd3bb2d
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Merge branch 'develop' into small-patches
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2024-07-19 13:58:52 -06:00 |
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3d4074d574
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Accessor for history, ensure saved bonds processed in update/special/bonds
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2024-07-19 13:58:16 -06:00 |
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1ed6e153b6
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Merge pull request #4214 from jtclemm/rheo
New multiphase fluids package
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2024-07-18 18:38:51 -04:00 |
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de95eb907a
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Clarifying comment on breakage in bond hybrid
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2024-07-17 11:53:01 -06:00 |
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a9a896c677
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Small doc changes, renaming status variable
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2024-07-15 17:19:51 -06:00 |
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046f57625a
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Merge branch 'develop' into collected-small-changes
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2024-07-15 13:10:35 -04:00 |
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0b08ee898c
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Merge pull request #4218 from robeme/electrode
Bugfixes and improvements for ELECTRODE package
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2024-07-15 13:10:09 -04:00 |
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bb15fa53cb
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Merge pull request #4230 from jrgissing/chunk_related_fixes
docs + minor msd/chunk refactor
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2024-07-15 13:08:02 -04:00 |
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1d6959efe6
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only print fix reaxff/bonds output during setup the first time
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2024-07-15 06:58:05 -04:00 |
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acd7bd111d
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remove dead code
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2024-07-15 06:51:58 -04:00 |
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58513320d3
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core files: replace sprintf with snprintf
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2024-07-13 15:33:56 -06:00 |
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0e6ff7d70a
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only call post_force() if it was selected as callback.
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2024-07-11 15:02:38 -04:00 |
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c1c1d32136
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The post_force callback should also be called during "setup"
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2024-07-11 13:32:56 -04:00 |
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b1db2ddb3f
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store 'nchunk for msd' on first pass
because nchunk can be modified elsewhere
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2024-07-06 15:57:18 -04:00 |
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54901eb8a4
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remove pointless check
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2024-07-06 09:55:41 -04:00 |
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96f2e32591
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fix typo
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2024-07-05 20:15:30 -04:00 |
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61e391b449
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correct check for invalid header keywords
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2024-07-05 19:28:04 -04:00 |
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b89bc47626
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more thorough checks for molecule file header keywords
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2024-07-05 19:10:48 -04:00 |
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6fd962e132
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spelling
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2024-07-05 16:44:08 -04:00 |
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880aa40d1b
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add missing header
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2024-07-05 16:23:02 -04:00 |
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dacc55b889
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Prevent overflow in neighbor output
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2024-07-05 16:20:28 -04:00 |
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f0a11dbefd
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also promote ndatum in MyPoolChunk class
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2024-07-05 16:16:04 -04:00 |
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caa1b4a891
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promote ndatum to bigint to avoid overflows
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2024-07-05 16:12:08 -04:00 |
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8fcde04097
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add a "matches()" method to the Tokenizer and ValueTokenizer classes using utils::strmatch()
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2024-07-05 15:45:49 -04:00 |
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10e3595b57
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separately catch exceptions thrown by new
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2024-07-03 22:20:06 -04:00 |
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b6d11b5902
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document GSL dependency and provide build instructions for RHEO package
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2024-07-03 19:07:19 -04:00 |
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feba9640af
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not needed anymore
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2024-07-03 18:22:27 -04:00 |
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e1232af867
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Missing flag and changing dependencies
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2024-07-03 16:12:17 -06:00 |
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ece17cf56f
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Adding rheo make support
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2024-07-03 15:30:33 -06:00 |
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17d736c0f9
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Merge branch 'develop' into electrode
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2024-07-03 15:17:43 -04:00 |
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01502f70a4
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print warnings only on MPI rank 0
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2024-07-03 15:16:08 -04:00 |
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33490fc402
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align with other similar tests in LAMMPS
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2024-07-03 15:09:25 -04:00 |
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1f02178263
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make exclusion more specific
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2024-07-03 09:32:37 -04:00 |
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66552d80da
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Merge branch 'develop' into rheo
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2024-07-03 03:42:44 -04:00 |
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0a6fd5b097
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get rid of some evil tabs
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2024-07-03 03:41:57 -04:00 |
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993a7cce54
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Merge pull request #4215 from lammps/atom-map-bug
Ensure atom map is reset by fix pour and fix deposit
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2024-07-03 00:38:33 -04:00 |
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4b8f961098
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Updating headers
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2024-07-02 14:00:37 -06:00 |
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f633b03602
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ensure atom map is reset by fix pour and fix deposit
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2024-07-01 09:33:20 -06:00 |
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49c84dbe1e
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Bugfix virial with fix electrode
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2024-07-01 10:05:28 +02:00 |
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f8a7fc787c
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correct documentation and simplify extracting vector length
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2024-06-29 21:32:37 -04:00 |
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6ad0145709
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new special variable function is_timeout()
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2024-06-29 04:02:33 -04:00 |
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246698d3c2
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Timer::_timeout should be double and it should be allowed to have fractions.
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2024-06-29 03:43:26 -04:00 |
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1326592f23
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Proofing RHEO package
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2024-06-28 17:07:23 -06:00 |
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a8c7ebf47d
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must use the "roots" communicator only on world->me == 0
Thanks to @joshuakempfert. See issue #4210
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2024-06-28 14:17:20 -04:00 |
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3c0eaf6870
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Moving stress calculation to rheo/prop/atom
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2024-06-27 16:57:53 -06:00 |
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d47b9c6571
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cosmetic
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2024-06-26 21:49:02 -04:00 |
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9d94345f09
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Merge branch 'develop' into next-release
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2024-06-26 19:50:27 -04:00 |
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4bb71195aa
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Allow NULL for eta in fix electrode
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2024-06-26 12:08:45 +02:00 |
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9ac821b3cb
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protect against 32-bit integer overflow
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2024-06-26 05:07:53 -04:00 |
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da2dc9a154
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handle case of no LAMMPS instance or no simulation box
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2024-06-26 01:30:14 -04:00 |
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