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34fe792fad
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freeze versions of pip packages for processing the manual of the stable version
this way we avoid surprises in case one of the packages get updated
to an incompatible new version. these are know-to-work versions.
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2021-09-27 18:31:46 -04:00 |
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913ce25a01
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small tweak
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2021-09-27 17:13:32 -04:00 |
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9c4a82f286
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be more specific about what the name of the LAMMPS executable can be
also provide a few more examples without a machine suffix
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2021-09-27 16:50:25 -04:00 |
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9dbd5bb27d
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copy request to mention lammps.org form home page instructions for citing
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2021-09-27 16:49:29 -04:00 |
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7b11f916b7
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Merge pull request #2952 from akohlmey/collected-small-changes
Final changes and bugfixes for the stable release
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2021-09-26 20:18:34 -04:00 |
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ea030c6dd8
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Merge branch 'master' into collected-small-changes
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2021-09-26 18:12:40 -04:00 |
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f3b1da83f7
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Merge pull request #2956 from stanmoore1/kk_eam_alloy
Fix bug in Kokkos pair_eam_alloy on GPUs
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2021-09-26 17:57:03 -04:00 |
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b1d65f001e
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Merge pull request #2949 from ellio167/kim-print-dirs
Add log file printing of KIM search directories in 'kim init'
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2021-09-26 16:34:15 -04:00 |
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b24079fe33
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cleaner variant of version check, add directory numbering
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2021-09-26 11:24:03 -04:00 |
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18a3728800
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Adjust for kim-api bug
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2021-09-26 08:36:02 -05:00 |
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9da8c932ab
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make check more obvious
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2021-09-25 21:33:10 -04:00 |
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0534d98987
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update .gitignore for recent additions
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2021-09-25 15:54:33 -04:00 |
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9df8a12235
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include zstd libs in windows build
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2021-09-25 15:18:14 -04:00 |
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64cfd90eeb
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apply current include file conventions
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2021-09-25 13:36:39 -04:00 |
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6f87b1236a
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cosmetic
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2021-09-25 10:42:52 -04:00 |
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53e773e438
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calling fwrite() with a null pointer causes undefined behavior. avoid it.
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2021-09-25 10:18:55 -04:00 |
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1435a96d6e
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Fix bug in Kokkos pair_eam_alloy
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2021-09-25 07:20:24 -06:00 |
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530912a930
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detect double precision support according to OpenCL specs (1.2 and later)
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2021-09-25 07:20:52 -04:00 |
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24c9bd4cd2
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silence output from hwloc when launching LAMMPS
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2021-09-24 23:42:33 -04:00 |
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0b2a4ec4e7
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Building voro++ lib as part of LAMMPS requires the "patch" program
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2021-09-24 17:07:59 -04:00 |
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85bc9911b8
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use proper integer type for atom IDs
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2021-09-24 16:57:06 -04:00 |
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b3a8a7bf6f
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in floating point math a*b may be zero even if both a>0 and b>0
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2021-09-24 16:43:07 -04:00 |
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4d9cef823d
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must use a soft core potential to avoid a singularity
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2021-09-24 16:22:44 -04:00 |
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2df1107561
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fix string formatting bugs in fix npt/cauchy
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2021-09-24 15:52:01 -04:00 |
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973cf017a9
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do not call memset on a null pointer
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2021-09-24 15:32:59 -04:00 |
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42dca75225
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add check and suitable error message when fp64 is required but not available
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2021-09-24 12:17:58 -04:00 |
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31f9f17c1b
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Merge pull request #2917 from akohlmey/programmer-guide-updates
Updates to the Programmer guide section of the manual
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2021-09-24 11:27:01 -04:00 |
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46f331095a
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update some formulations as suggested by @sjplimp
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2021-09-23 13:51:06 -04:00 |
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16ab49cff4
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update citation info with new LAMMPS paper reference and acknowledge it
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2021-09-23 11:59:43 -04:00 |
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5ef4913ebb
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Merge remote-tracking branch 'github/master' into programmer-guide-updates
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2021-09-23 11:16:31 -04:00 |
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17ba0d5804
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possible workaround for some GPU package neighbor list issue
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2021-09-22 21:47:32 -04:00 |
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7792a4db6b
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Merge pull request #2932 from rbberger/container_updates
Container definition updates
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2021-09-22 17:37:50 -04:00 |
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1b1b6298cd
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Merge remote-tracking branch 'origin/master' into container_updates
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2021-09-22 16:29:42 -04:00 |
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f5fa892ec8
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Merge pull request #2916 from rbberger/rocm_updates
Updates to support ROCm 4.3 in GPU package
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2021-09-22 16:23:19 -04:00 |
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407f032a55
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Update CMake variable descriptions
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2021-09-22 15:14:39 -04:00 |
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9906486578
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correct paths to downloaded PACE package sources in lib
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2021-09-22 12:40:19 -04:00 |
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e79ae552c8
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mention how to set the path to the fftw3_omp library
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2021-09-22 12:23:20 -04:00 |
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5142300b2e
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undo "risky" C++20 related changes
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2021-09-22 12:22:52 -04:00 |
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d89e6f6765
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do not downgrade C++ standard when adding the KOKKOS package
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2021-09-21 23:52:49 -04:00 |
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ce05ed15c1
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adjust for compatibility with C++20 compilers
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2021-09-21 23:52:30 -04:00 |
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f2aacca803
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modernize and fix some memory leaks
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2021-09-21 22:03:38 -04:00 |
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afccf1933f
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correctly specify the destructor function name.
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2021-09-20 23:40:14 -04:00 |
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8d8c710982
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Merge pull request #2942 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_20Sep2021
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2021-09-20 20:35:23 -04:00 |
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9a2c2b5fe3
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Merge pull request #2941 from akohlmey/collected-small-changes
Large collection of updates and bugfixes for the stable release
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2021-09-20 16:49:00 -04:00 |
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f340e15587
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update version strings
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2021-09-20 16:26:47 -04:00 |
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c39d3057dc
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insert missing atom-ID
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2021-09-20 16:14:18 -04:00 |
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b73c9280c9
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improve error message
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2021-09-20 13:58:48 -04:00 |
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5ff881fb0d
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Change "offsite" to "external" to correct broken URLs to lammps.org
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2021-09-20 12:05:52 -04:00 |
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22d7ce564a
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fix typo
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2021-09-20 07:29:10 -04:00 |
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f80df9ae41
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a few more (final?) IWYU updates
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2021-09-19 09:41:23 -04:00 |
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