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1390a92a5b
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correct indexing bug with FSAA
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2023-10-08 19:12:37 -04:00 |
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127dcd5613
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fix cut-n-paste error
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2023-10-05 13:16:03 -04:00 |
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6ff7050d2d
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enforce that the number of threads is properly reset for /omp styles
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2023-10-03 19:47:34 -04:00 |
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02b9bdd639
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fix uninitialized data access
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2023-10-03 17:49:55 -04:00 |
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5302e39f69
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avoid segfaults when accessing lammps_last_thermo()
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2023-10-03 14:35:48 -04:00 |
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49f08e6231
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Merge pull request #3924 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-09-28 14:18:40 -04:00 |
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18f48a5e7c
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Recognize Windows 11 23H2
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2023-09-27 18:00:19 -04:00 |
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5a455c5e3a
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remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
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2023-09-26 23:56:51 -04:00 |
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6115edefcb
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remove redundant use of fmt::format()
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2023-09-26 23:34:56 -04:00 |
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6141d8d08c
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gracefully handle some older ReaxFF force field files without overcorrection parameter
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2023-09-26 23:29:59 -04:00 |
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7c3a95240e
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print more specific error messages when parsing ReaxFF force field files
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2023-09-26 23:29:22 -04:00 |
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afa8501d20
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recognize STL files starting with "solid binary" as binary files
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2023-09-22 07:51:58 -04:00 |
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12acd346b7
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plug memory leak
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2023-09-22 07:51:16 -04:00 |
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fb55fc3277
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we don't need a lattice for creating atoms from a STL mesh
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2023-09-22 07:51:07 -04:00 |
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e52eb81839
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make use of std::swap()
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2023-09-18 16:51:19 -04:00 |
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7467a058ee
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Apply fix for hipfft paths in ROCm >= 6.0
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2023-09-18 11:21:02 -05:00 |
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88b9aa62b7
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forgot to rename files in KOKKOS/Install.sh
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2023-09-13 17:27:30 -04:00 |
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5d0bbeb257
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Merge branch 'develop' into collected-small-fixes
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2023-09-13 08:57:32 -04:00 |
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c82e7b16bd
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Merge pull request #3915 from Architect0rr/develop
Initialize ADIOS dumps only the first time when used in multiple runs (for custom/adios dump style)
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2023-09-13 08:54:40 -04:00 |
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e230220c13
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remove dead code
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2023-09-12 02:44:58 -04:00 |
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d0f0bdd695
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remove deprecated register storage class
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2023-09-11 17:37:32 -04:00 |
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2839ce334e
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disable neighbor list trimming by default for REBO pair styles for now
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2023-09-10 10:25:03 -04:00 |
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3c1586878a
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reorder include files
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2023-09-08 15:36:30 -04:00 |
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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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1fe5c59674
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Initialize ADIOS dumps only the first time when
used in multiple runs (for custom/adios dump style)
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2023-09-05 12:44:56 +03:00 |
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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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