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d9b34d5018
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more sign flipping
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2022-04-11 17:03:49 -06:00 |
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2a595713f3
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Updated doc page of the set command for the local dielectric constant,
which could be used as a measure of polarizability in the future
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2022-04-11 15:01:19 -05:00 |
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b666f7324c
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Updated the example input script with the set command for per-atom dielectric constant
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2022-04-11 14:44:02 -05:00 |
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36723853c9
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Merge branch 'develop' into BPM
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2022-04-11 12:18:34 -04:00 |
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19b42bc726
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Merge branch 'develop' into electrode
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2022-04-09 06:31:22 -04:00 |
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674d2a6788
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Merge branch 'develop' into remove-message-package
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2022-04-09 00:25:11 -04:00 |
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8b53ff9383
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Merge pull request #2921 from lammps/mdi-expand
Enhance MDI support in LAMMPS in its MDI package
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2022-04-09 00:18:50 -04:00 |
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22122092e4
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Merge pull request #3206 from akohlmey/add-kimplugin
Add kimplugin source and CMake based build support
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2022-04-08 23:09:13 -04:00 |
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d0d4bbf5ae
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Merge pull request #3196 from akohlmey/avoid-bigint-format-scanf
Refactor code to avoid XXXINT_FORMAT defines and xxscanf() function calls
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2022-04-08 21:24:57 -04:00 |
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093667799d
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Merge branch 'develop' into mdi-expand
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2022-04-08 20:58:53 -04:00 |
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0e49bbe710
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recreate data files with different angle ordering method
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2022-04-08 17:16:12 -06:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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8cdce34b27
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Merge branch 'develop' into dump-style-yaml
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2022-04-08 18:42:28 -04:00 |
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530d8c007d
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minor tweak
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2022-04-08 18:09:10 -04:00 |
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fbc55937fe
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Merge pull request #3198 from bathmatt/pair-dpd
DPD-BASIC kokkosification
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2022-04-08 17:48:28 -04:00 |
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dff3bc5656
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Merge branch 'develop' into avoid-bigint-format-scanf
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2022-04-08 17:39:25 -04:00 |
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fc24cf15ce
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Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
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2022-04-08 17:29:35 -04:00 |
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6ef7d19fc0
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Added a test for bgrid/local
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2022-04-08 15:05:17 -06:00 |
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3039d10742
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new key files for water box example
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2022-04-08 15:00:54 -06:00 |
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ef7c6a580e
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simplify
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2022-04-08 16:51:52 -04:00 |
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a7ccb16aa8
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Merge pull request #3192 from davidfir3/fep_ta
New feature compute fep/ta
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2022-04-08 16:27:12 -04:00 |
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792ae5dae5
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remove src/MESSAGE package and supporting dirs and doc pages
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2022-04-07 15:44:48 -06:00 |
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adef9b7747
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add log files to examples/mdi
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2022-04-07 15:13:29 -06:00 |
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9b969648d5
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add kimplugin source and CMake based build support
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2022-04-07 12:51:06 -04:00 |
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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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3970942028
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add test for yaml dump style
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2022-04-07 02:44:17 -04:00 |
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0e8e1171c6
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add unit test for yaml style thermo output and updated logfile class
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2022-04-07 02:07:05 -04:00 |
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98b908387f
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add unit test for yaml style thermo output and updated logfile class
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2022-04-07 02:05:47 -04:00 |
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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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f89a08985e
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update DPD-BASIC package examples
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2022-04-05 21:50:36 -04:00 |
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65be564cd6
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Review akohlmey
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2022-04-05 15:35:04 +00:00 |
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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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7ec3017b85
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recreate data files for water examples
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2022-03-31 15:17:08 -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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33b6466611
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add minimal fix tmd example
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2022-03-31 07:31:43 -04:00 |
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acd9c7950e
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update doc and example
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2022-03-31 12:25:10 +08:00 |
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d104070066
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add option for dynamics to in.ubiquitin
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2022-03-30 17:15:18 -06:00 |
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841931b92b
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fleshing out bitorsion fix
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2022-03-29 14:09:17 -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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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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8e9b508c88
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Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
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2022-03-25 16:01:35 +01:00 |
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4278ff8205
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update threebody example
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2022-03-24 07:32:30 -04:00 |
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92a968a8a9
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Resolving merge conflicts
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2022-03-23 14:28:27 -06:00 |
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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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9417e41676
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Rename sphere/bpm, remove bond instance, add smooth option
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2022-03-23 11:41:27 -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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9d500280c9
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more tweaks for extep potential file
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2022-03-22 22:21:23 -04:00 |
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