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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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510e78d4d3
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test scripts
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2022-05-17 12:44:11 -06:00 |
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f7cdfdd884
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remove debug in bitorsion
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2022-04-22 16:03:48 -06:00 |
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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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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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f52e40772b
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bitorsion for ubi
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2022-04-20 14:16:11 -06:00 |
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240056f5a6
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tweak to README
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2022-04-20 09:43:14 -06:00 |
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ee74d9761c
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reorder pitorsion atoms
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2022-04-20 09:41:06 -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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0a9106a81c
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final sync with current develop
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2022-04-18 17:54:32 -06:00 |
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f8f2b9542e
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sync with current develop
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2022-04-18 17:29:23 -06:00 |
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f40b8f5694
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Merge branch 'develop' into dielectric-updates
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2022-04-17 17:47:55 -04:00 |
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21f24ef572
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Merge pull request #3218 from lammps/mdi-new-functions
MDI new functions
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2022-04-14 20:48:51 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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5c70f45feb
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updates to use new funcs from Python as well
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2022-04-14 10:49:12 -06:00 |
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2c7badfa43
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debug for improper amoeba
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2022-04-13 17:05:44 -06:00 |
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bc2b600f09
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changes to use new MDI library functions
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2022-04-13 16:26:48 -06:00 |
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fb37c86632
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remove duplicate
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2022-04-13 12:59:30 -04:00 |
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616349c27b
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Merge branch 'develop' into dielectric-updates
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2022-04-12 16:33:02 -05:00 |
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01864189c7
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dynamics testing
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2022-04-12 12:54:23 -06:00 |
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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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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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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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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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