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236d275b2f
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Merge pull request #3211 from akohlmey/collected-small-changes
Collected clang-tidy updates
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2022-04-11 11:07:00 -04:00 |
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b36262cd11
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cosmetic
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2022-04-10 20:47:42 -04:00 |
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d6f7570d57
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avoid redundant use of boolean literals
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2022-04-10 20:47:31 -04:00 |
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74f2b67b1a
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no if statement required before delete[]
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2022-04-10 19:55:24 -04:00 |
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3eec2eec9a
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make buffer size a compile time constant and use strncpy() instead of strcpy()
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2022-04-10 18:33:17 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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6071376d42
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derive ATC_Error exception class from std::exception
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2022-04-10 15:25:37 -04:00 |
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413a01ade5
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apply clang-tidy updates
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2022-04-10 12:07:54 -04:00 |
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1a2d83ab01
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HDF5 library may be parallel which is an error with serial LAMMPS
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2022-04-10 12:07:54 -04:00 |
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591498ab31
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Updated and fixed typos in doc pages
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2022-04-10 10:24:31 -05:00 |
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c54fe7d97d
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small update
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2022-04-10 08:00:47 -04:00 |
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85b69000cd
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revert to use NULL instead of nullptr, so that it compiles without having to enable c++11 compatibility
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2022-04-09 20:54:59 -04:00 |
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ddf67ec42d
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properly use nullptr on pointers (with a little help from clang-tidy)
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2022-04-09 20:27:40 -04:00 |
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07bc76871c
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avoid unsafe strcpy()
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2022-04-09 19:01:42 -04:00 |
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4e81adaf8c
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make buffer size for text file reader adjustable
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2022-04-09 17:46:47 -04:00 |
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fcd3e76767
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skip unsupported unit tests
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2022-04-09 17:45:38 -04:00 |
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71f8e11d70
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join multi-line strings
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2022-04-09 07:45:01 -04:00 |
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c04db4b545
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modernize
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2022-04-09 07:01:42 -04:00 |
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e0c4f6164e
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silence compiler warnings
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2022-04-09 07:01:35 -04:00 |
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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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