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8bde9ffd53
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silence compiler warning
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2023-09-08 11:42:34 -04:00 |
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2c0ff19528
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allow calling lammps_last_error_message() with a NULL buffer to clear the error
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2023-09-06 00:27:46 -04:00 |
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c7973ccc9b
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initialize all pointers in initializer list to null
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2023-09-02 19:36:49 -04:00 |
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6f3b74b53e
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plug memory leak
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2023-09-02 18:49:35 -04:00 |
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2bda147ff5
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since dump image calls functions in thermo, thermo must be delete *after* the dumps
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2023-09-02 18:48:06 -04:00 |
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7b5dfa2a3b
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Merge pull request #3910 from akohlmey/add-slideshow
Add slideshow feature to LAMMPS GUI
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2023-08-31 21:35:45 -04:00 |
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ca8722d14c
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Fix bug in MDI energy
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2023-08-31 16:27:23 -04:00 |
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43d1d8c86b
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make atom_modify map settings in restart file overridable
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2023-08-30 23:51:25 -04:00 |
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4ca5d7eec5
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fix logic error
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2023-08-30 03:58:56 -04:00 |
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ceadb04cf3
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store the actual file name *after* it is written
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2023-08-29 23:31:24 -04:00 |
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a176ef4768
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make consistent with write_dump
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2023-08-29 20:07:35 -04:00 |
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26ef4065da
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add image_fname string for caching the last active dump image filename pattern
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2023-08-29 19:22:56 -04:00 |
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d0c1cfd292
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simplify
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2023-08-29 19:21:41 -04:00 |
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21c0ec7e2c
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Merge remote-tracking branch 'github/develop' into highlight-line
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2023-08-29 16:28:15 -04:00 |
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c71c4d0fcd
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must have a verbatim block to include .. versionadded::
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2023-08-28 21:19:04 -04:00 |
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6c8e782289
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Merge branch 'develop' into highlight-line
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2023-08-28 17:46:06 -04:00 |
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bed5d65e1b
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Merge branch 'develop' into collected_small_changes
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2023-08-28 17:45:13 -04:00 |
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09e94cc1ff
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update fmtlib to version 10.1.1
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2023-08-28 09:53:00 -04:00 |
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d864b4789f
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refactor variable info in Info class, make info accessible from library interface
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2023-08-25 23:55:42 -04:00 |
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401133acec
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count lines during scanning for triple quotes
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2023-08-25 21:17:41 -04:00 |
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568199e50d
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must initialize force style pointers to null
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2023-08-25 21:17:11 -04:00 |
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0461fe8a13
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delete carriage returns instead of turning them into blanks, add final newline
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2023-08-25 18:55:14 -04:00 |
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74d76f988d
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update docs
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2023-08-25 17:48:28 -04:00 |
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8f41ac1272
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support loops in lammps_commands_string()
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2023-08-25 17:34:32 -04:00 |
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c5da0581e6
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add support for input file line numbers
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2023-08-25 16:11:46 -04:00 |
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079d6c2341
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LAMMPS class destructor may throw execption via utils::logmesg()
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2023-08-25 11:55:58 -04:00 |
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7b6c78bc06
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explicitly flag ForceConst class destructor as noexcept(false) since call to set_ntypes() may throw exception
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2023-08-25 10:47:37 -04:00 |
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76c0632363
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remove dead code, class members that should be local, initialize others
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2023-08-25 09:15:31 -04:00 |
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6fcad323ab
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must initialize typefirst now after recent changes from @dsbolin
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2023-08-25 06:15:33 -04:00 |
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c7a0e5f0e1
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use line splitting method that keeps empty lines and set line numbers
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2023-08-24 21:23:35 -04:00 |
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48de679a58
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add support for accessing line number from cached thermo data
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2023-08-24 21:22:51 -04:00 |
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23bc3abe18
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add option to cache the current line number of the input file or buffer
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2023-08-24 21:20:49 -04:00 |
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dc3c8da52b
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Merge pull request #3900 from dsbolin/fix_srd_bugfixes
Bug fixes for fix srd
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2023-08-24 11:52:46 -04:00 |
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df1e2a64d2
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the MESONT package depends on the MOLECULE package since the last upgrade
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2023-08-23 19:03:34 -04:00 |
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70dab54e79
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A few bug fixes for fix srd
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2023-08-23 13:03:51 -06:00 |
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00345ce8c3
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rename compute local/comp/atom to composition/atom
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2023-08-23 14:06:44 -04:00 |
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174825fe8c
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fix element mapping bug in pair style hdnnp when used as a hybrid sub-style
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2023-08-23 07:21:16 -04:00 |
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2e79beb368
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signal that destructors may throw exceptions
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2023-08-23 03:37:54 -04:00 |
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aec1f46291
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initialize all class members
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2023-08-23 03:28:06 -04:00 |
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351a9dd11f
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2023-08-23 03:02:29 -04:00 |
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dc5619667f
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Fix bug in Kokkos ReaxFF on GPUs when border comm is on host
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2023-08-22 11:26:12 -06:00 |
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603d7d28fd
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make constants and functions static so there are no namespace conflicts with multiple files including it
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2023-08-21 05:23:42 -04:00 |
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4de7694bbe
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add removed MPIIO dump styles to deprecated dump styles
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2023-08-20 22:03:34 -04:00 |
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a81412f015
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remove MPIIO sources and references to them. update Purge.list and build systems
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2023-08-20 21:51:33 -04:00 |
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80144c9970
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speed up SSAO with OpenMP multi-threading, if available
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2023-08-19 20:06:31 -04:00 |
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c1b5fe4e84
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reimplement lammps_commands_string() library function with C++ and support for heredocs
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2023-08-19 17:48:03 -04:00 |
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5528cefe0f
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move fsaa keyword next to ssao and away from dump_modify
we don't need to reallocate the buffers this way
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2023-08-17 19:57:46 -04:00 |
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988b121a96
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silence compiler warnings
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2023-08-17 16:55:57 -04:00 |
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f4fe28d8d0
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change PNG compression from best compression to best speed
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2023-08-17 16:42:22 -04:00 |
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f91dc3e68a
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implement anti-aliasing for dump image (and dump movie)
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2023-08-16 20:24:57 -04:00 |
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