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fdf59e6a03
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more debugging for plugin library mode
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2022-04-07 09:26:43 -06:00 |
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207b34ae12
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allow for pre-timestepping comm with engine, e.g. for force eval
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2022-04-06 16:38:58 -06:00 |
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4bd28cf920
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altering how plugin mode works
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2022-04-06 15:24:02 -06:00 |
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4fadf4c830
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more debugging on plugin mode
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2022-04-04 10:30:12 -06:00 |
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294dcc5f93
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more debugging for plugin mode
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2022-04-01 09:27:48 -06:00 |
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19a6eecfbb
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more debugging for plugin engine mode
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2022-03-31 14:41:38 -06:00 |
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229f0af537
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enable LAMMPS as driver to use plugin engine
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2022-03-31 12:09:05 -06:00 |
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65a083c83d
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add support for </>VELOCITIES command at nodes
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2022-03-30 15:52:55 -06:00 |
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faacf575b5
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add support for >+FORCES command
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2022-03-29 14:20:44 -06:00 |
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82d0a55862
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remove merge conflict message
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2022-03-28 15:26:20 -06:00 |
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1a3c6d3dbc
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tweak to one MDI doc file
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2022-03-28 14:33:17 -06:00 |
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94645ae720
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update of doc pages to match new version of MDI support
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2022-03-28 13:56:16 -06:00 |
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dc668ed0df
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update to README instructions
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2022-03-25 16:11:17 -06:00 |
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55d3edef2f
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doc info in sequence_driver.py
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2022-03-25 16:10:43 -06:00 |
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4d037376af
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include GHub whitespace changes
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2022-03-25 15:19:13 -06:00 |
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055fefc542
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finished MDI engine and test script debugging
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2022-03-25 15:07:38 -06:00 |
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6e959b6f43
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more robust response to >COORDS command
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2022-03-23 17:21:00 -06:00 |
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66f97ef6bc
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whitespace
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2022-03-23 17:22:46 -04:00 |
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a4018dbb4b
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update MDI library to version 1.3.0
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2022-03-23 17:18:19 -04:00 |
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42dd772455
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more work on plugin mode
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2022-03-23 13:45:20 -06:00 |
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c4425a1b0e
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debugging plugin mode
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2022-03-23 11:17:51 -06:00 |
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1ee40f8f8f
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change to tests
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2022-03-22 11:11:43 -06:00 |
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194751e800
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add support for full minimizations
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2022-03-22 09:32:31 -06:00 |
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eb44b6b1fa
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Merge branch 'develop' into mdi-expand
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2022-03-22 08:39:24 -06:00 |
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6555c7302d
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debugging for series of calcs
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2022-03-22 08:38:39 -06:00 |
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649e8a27b3
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Merge pull request #3159 from akohlmey/neigh-request-refactor
Refactor neighbor list request code
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2022-03-19 00:47:09 -04:00 |
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4399559259
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adjust epsilon for unit test on MacOS
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2022-03-18 23:37:54 -04:00 |
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ad5235a764
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update yaml file for force style unit tests with higher precision numbers
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2022-03-18 22:44:50 -04:00 |
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c80a182150
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relax epsilon for MSVC++ test
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2022-03-18 21:20:44 -04:00 |
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88ac22cd62
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silence compiler warnings. avoid uninitialized access.
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2022-03-18 20:02:49 -04:00 |
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4f3a9f9b63
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Merge branch 'develop' into neigh-request-refactor
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2022-03-18 19:23:51 -04:00 |
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3f28768b5e
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Merge pull request #3177 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-03-18 19:22:40 -04:00 |
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a96aef73d1
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Merge remote-tracking branch 'github/develop' into neigh-request-refactor
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2022-03-18 18:28:35 -04:00 |
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3828518e5e
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implement suggestions from @athomps
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2022-03-18 18:28:20 -04:00 |
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2b2bc64ad9
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Merge pull request #3178 from akohlmey/sphinx-theme-update
Update LAMMPS theme for HTML pages of the manual
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2022-03-18 18:09:56 -04:00 |
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68673633f0
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silence compiler warnings about unused variables
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2022-03-18 18:09:24 -04:00 |
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a7fce6dc39
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add harmonic/cut to python example folder. small tweaks to docs and examples
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2022-03-18 17:58:30 -04:00 |
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6c6a6b7c64
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provide more complex example for using pair style python
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2022-03-18 17:07:01 -04:00 |
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364ac40724
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Merge pull request #3169 from stanmoore1/kk_reduce_mem
Reduce memory use in Kokkos package
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2022-03-18 14:21:30 -04:00 |
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8fe7b928a7
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use newer APIs to get access to fixes and computes
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2022-03-18 13:16:18 -04:00 |
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cc2ba3c350
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make sure parameters are stored symmetrically
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2022-03-18 13:02:34 -04:00 |
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f928cc2335
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update github managers.
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2022-03-18 11:37:49 -04:00 |
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008c000bfe
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update LAMMPS theme for HTML pages from readthedocs theme to version 1.0.0
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2022-03-18 07:44:47 -04:00 |
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815718f33a
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follow conventions
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2022-03-18 06:06:48 -04:00 |
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bc8998c997
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correct toycar input example
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2022-03-18 06:02:38 -04:00 |
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477d53bcdb
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check for sufficient number of arguments in command line
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2022-03-18 06:02:38 -04:00 |
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734d867a91
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use preprocessor for conditional compilation
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2022-03-18 06:02:28 -04:00 |
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626b2c4bab
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use utility functions
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2022-03-18 05:52:34 -04:00 |
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43b4240503
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use sizeof(double) not sizeof(MPI_DOUBLE), bigint instead of long int
also use fmt::print() for typesafe output
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2022-03-18 05:51:35 -04:00 |
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32612d3f5b
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enable and apply clang-format
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2022-03-18 00:06:28 -04:00 |
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