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8ce2ce8fd4
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remove unused import
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2022-04-09 04:02:01 -04:00 |
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a71bf4cae5
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Merge pull request #3207 from lammps/remove-message-package
remove MESSAGE package
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2022-04-09 03:20:26 -04:00 |
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8dce9f7a60
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install pyyaml
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2022-04-09 00:39:50 -04:00 |
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6c87962551
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fix remaining doc build issues
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2022-04-09 00:39:27 -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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5ff42d8993
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simplify
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2022-04-08 21:21:36 -04:00 |
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81933b7972
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silence compiler warnings
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2022-04-08 21:19:32 -04:00 |
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f3685fa8de
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fix bugs
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2022-04-08 21:18:55 -04:00 |
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375062d02c
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restore modern API usage
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2022-04-08 21:18:28 -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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1cc913d006
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Merge pull request #3205 from akohlmey/dump-style-yaml
Add dump style yaml
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2022-04-08 20:55:01 -04:00 |
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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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6849356d63
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fix spelling, formatting, and cross-link/indexing issues
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2022-04-08 18:35:51 -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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521d45dcc6
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remove MESSAGE package from CMake
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2022-04-08 18:00:36 -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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b24d01fae6
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remove broken links in the manual from removing packages
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2022-04-08 17:27:01 -04:00 |
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d0edc48a65
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update purge list with removed source files from MESSAGE package
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2022-04-08 17:26:16 -04:00 |
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f405c7acc9
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add deprecation handling removed commands and styles
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2022-04-08 17:25:56 -04:00 |
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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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2c509d96a6
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we are not compatible with those old versions for the MDI library
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2022-04-08 16:43:41 -04:00 |
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07aecb3678
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whitespace fixes and apply clang-format
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2022-04-08 16:36:21 -04:00 |
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bfaa1e9ed0
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whitespace
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2022-04-08 16:28:57 -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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33798b99a4
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remove debug print statement
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2022-04-08 14:08:51 -06:00 |
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caa977e869
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Remove redundant calls
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2022-04-08 13:28:14 -06:00 |
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f8ec0365c6
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Fix a few more issues
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2022-04-08 12:52:26 -06:00 |
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b73437aa63
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Merge pull request #3208 from arghdos/develop
Fix for building GPU backend on ROCm 5.1+
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2022-04-08 07:19:27 -04:00 |
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4efdfaa8f3
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simplify and make consistent, fix time based dump bug
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2022-04-08 07:05:30 -04:00 |
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bd4d92c76d
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entry for mdi sub-dir in Examples.rst
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2022-04-07 16:02:45 -06:00 |
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77565add6e
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Add C++14 to Makefile build system
Change-Id: I24f72b4aaca93a49877775c3d181507c83cd7f82
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2022-04-07 17:54:20 -04:00 |
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ab0e5d5568
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Fix for building GPU backend on ROCm 5.0+
Change-Id: I32ad9be86d6a0467ccae555a1d0272813c905e97
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2022-04-07 17:48:03 -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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f40180f7fb
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lib README edit
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2022-04-07 15:15:50 -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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40aa146624
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Prune unused code and fix virial issue
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2022-04-07 15:05:07 -06:00 |
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0b6aa59621
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updated doc pages
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2022-04-07 14:42:58 -06:00 |
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e2f25a96e1
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spelling
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2022-04-07 14:50:33 -04:00 |
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ddb6350fe8
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Remove unused var
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2022-04-07 10:53:38 -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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2956aee8dc
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Small tweaks
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2022-04-07 10:45:50 -06:00 |
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4f67f586d0
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Fix memory issue and leftover debugging
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2022-04-07 10:02:58 -06:00 |
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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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f5add95083
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fix syntax error
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2022-04-07 06:08:54 -04:00 |
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8a6e6fe523
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make dump style yaml test dependent on it being available
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2022-04-07 05:59:31 -04:00 |
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