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c6bc21febf
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Merge pull request #2361 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2020-09-15 11:28:25 -04:00 |
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2f3c73217b
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detect if dt has been changed from default and print warning if reset by units command
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2020-09-15 10:50:44 -04:00 |
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df9f0e244b
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add false positive
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2020-09-14 17:18:14 -04:00 |
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5634dd4394
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correct formatting of examples
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2020-09-14 17:15:53 -04:00 |
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f70717710e
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fix for zstd support. add styles to list at top and document .zst extension requirement
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2020-09-14 17:07:09 -04:00 |
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50b80e078d
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Merge pull request #2354 from stanmoore1/qeq_refactor
small fix qeq/reax refactoring for base and accelerated variants
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2020-09-14 12:18:32 -04:00 |
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a5740d75cf
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add missing option
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2020-09-14 09:27:49 -04:00 |
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3655919c7c
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tweak minimize summary output format
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2020-09-14 09:09:22 -04:00 |
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b702298e83
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fix typo
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2020-09-12 19:06:58 -04:00 |
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da0cdb0de4
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update formatting of keyword summary
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2020-09-12 19:06:30 -04:00 |
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eda04dac98
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update conventions and guidelines about C++ standard and requirements
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2020-09-12 15:13:23 -04:00 |
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69962b4de5
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add test for MSM kspace without periodic boundaries
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2020-09-12 11:10:38 -04:00 |
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3368eb79d8
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fix issue with local variable shadowing a global variable
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2020-09-12 11:10:12 -04:00 |
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d7500c3e5a
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MSM output format tweaks
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2020-09-12 11:09:33 -04:00 |
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16d2fef5ad
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add check that shrinkwrap boundaries are not use when reading a data file while a MSM kspace style is defined
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2020-09-12 11:06:20 -04:00 |
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4a8d6016e4
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Update docs
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2020-09-11 22:49:44 -06:00 |
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bc1b876a3d
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make fix widom errors and test output consistent with the fix name capitalization
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2020-09-11 19:29:17 -04:00 |
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612f1d7ce3
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fix typo
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2020-09-11 17:49:06 -04:00 |
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101d39142e
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Merge pull request #2357 from akohlmey/lib-get-mpi-comm
Add ability to retrieve the MPI communicator from LAMMPS instance via library/python interface
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2020-09-11 11:20:12 -04:00 |
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ded57ba749
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move test to avoid issues with indentation from having tabs follow directly a list-table
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2020-09-10 16:16:58 -04:00 |
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4452109b60
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address spelling issue
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2020-09-10 16:15:03 -04:00 |
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0d5f68bc30
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make "new in" and "changed in" leads boldface
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2020-09-10 16:14:53 -04:00 |
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3d37fd05f4
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disable caching - for now - to avoid bad side effects from sphinx-tabs
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2020-09-10 16:14:18 -04:00 |
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e813e2d30a
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add minimal unit test for lammps_get_mpi_comm() API
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2020-09-09 22:12:47 -04:00 |
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bd72ef7996
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add API to library/python interface to extract the MPI communicator
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2020-09-09 22:03:11 -04:00 |
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cdd9d693ad
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Merge pull request #2349 from akohlmey/more-progguide-updates
More Programmer docs updates and related code refactoring
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2020-09-09 14:34:41 -04:00 |
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e238201be5
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add a couple more versionadded directives
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2020-09-09 13:21:19 -04:00 |
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790b2693ba
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Merge pull request #2353 from junghans/cmake_clean_up
cmake: consistent usage of find variable
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2020-09-09 11:04:13 -04:00 |
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a51bebc9e4
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Merge pull request #2340 from rbberger/container_update
Singularity Container definitions update
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2020-09-09 09:53:48 -04:00 |
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f4c4c62349
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adjust test to updated API
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2020-09-09 09:27:34 -04:00 |
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03d43bda3c
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make "New in" and "Changed in" statements boldface to stand out more
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2020-09-09 09:25:58 -04:00 |
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2b854ec64f
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reformulate
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2020-09-09 09:25:34 -04:00 |
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a1cf6c087c
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no need to use a deprecated argument in a newly added API
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2020-09-09 09:06:28 -04:00 |
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2a42fe66ad
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discuss change to get LAMMPS handle as return value instead of argument
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2020-09-09 09:06:00 -04:00 |
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dad749b62b
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make vget()/vgot() inline functions again for optimal performance.
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2020-09-08 20:52:51 -04:00 |
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c818a00523
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remove unwanted docs
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2020-09-08 16:53:26 -04:00 |
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ea0a9f00e8
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swap order of classes in toctree
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2020-09-08 16:45:16 -04:00 |
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ca1b5ed936
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fix minor issues
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2020-09-08 16:43:10 -04:00 |
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daf8a2313a
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split developer guide into multiple files
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2020-09-08 16:38:06 -04:00 |
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ee25ed3897
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update/correct documentation for memory pool classes
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2020-09-08 16:36:48 -04:00 |
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9f4a991fc5
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move over doxygen comments for a few LAMMPS classes
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2020-09-08 16:36:29 -04:00 |
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1273179d03
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Fix compile error
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2020-09-08 13:42:25 -06:00 |
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9e47452382
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recover compilation for platforms using malloc() instead of posix_memalign()
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2020-09-08 15:36:21 -04:00 |
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7a9d31328e
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remove obsolete comment
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2020-09-08 15:29:42 -04:00 |
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4f8e627479
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QEq refactor
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2020-09-08 13:16:45 -06:00 |
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9f7e309f07
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small updates to MyPage and convert MyPoolChunk similar to MyPage
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2020-09-08 15:13:16 -04:00 |
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a3cc7581b1
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rename test for memory pools
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2020-09-08 15:12:08 -04:00 |
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f72e5b6d13
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Typo
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2020-09-08 12:52:32 -06:00 |
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b008ba5ecb
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Merge remote-tracking branch 'origin/master' into cmake_clean_up
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2020-09-08 12:51:49 -06:00 |
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9f8b8529b1
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Merge pull request #2348 from akohlmey/use-tabs-with-html
Enable sphinx-tabs extension with the html version of the documentation
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2020-09-08 12:02:43 -04:00 |
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