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5e15eb6949
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add lammps_expand() method and make available in python
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2024-09-20 00:17:06 -04:00 |
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11838801d6
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add extract() function to angle style cosine/squared
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2024-09-19 07:21:15 -04:00 |
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6f10648d5f
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update unit test
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2024-09-19 05:03:37 -04:00 |
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586e6bb410
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must run apt-get update before installing packages to avoid failures
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2024-09-19 04:55:49 -04:00 |
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b1eefe71c7
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add extract() method to bond style harmonic/shift/cut
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2024-09-19 04:53:04 -04:00 |
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bf469b347e
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add missing override
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2024-09-18 20:51:12 -04:00 |
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ce13d22656
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enable and apply clang-format, modernize access to list of fixes
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2024-09-18 11:33:03 -04:00 |
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575c1014d4
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bugfix in lammps-open.py unit test
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2024-09-17 22:13:07 -06:00 |
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805c2ae131
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Merge pull request #4326 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-09-17 08:48:46 -04:00 |
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6503f297d4
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support angle style hybrid with fix adapt
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2024-09-16 21:21:20 -04:00 |
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47bb1a8748
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update unit test
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2024-09-16 21:04:22 -04:00 |
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516d988deb
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update fix adapt docs
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2024-09-16 20:59:04 -04:00 |
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5d40a9640d
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add support for bond style hybrid to fix adapt
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2024-09-16 20:49:44 -04:00 |
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11365e7b2e
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add extract method to bond style harmonic/shift
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2024-09-16 20:48:41 -04:00 |
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804aa4ee85
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improve error message
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2024-09-16 20:38:50 -04:00 |
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80cd9ace57
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remove documentation check (for now)
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2024-09-16 01:07:38 -04:00 |
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4a9b7b1ba7
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fix typo
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2024-09-16 00:59:43 -04:00 |
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f8eac87724
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make programming style check and doc info check a github action
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2024-09-16 00:56:09 -04:00 |
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44d86c378b
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relax epsilon or mark unstable based on test results on non-x86 architectures
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2024-09-16 00:34:28 -04:00 |
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8c4e67c10b
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add concurrency group feature to unit test workflows, too.
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2024-09-14 06:07:07 -04:00 |
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79fbd46bd9
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try out concurrency group feature on quick regression as suggested by @junghans
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2024-09-14 06:04:35 -04:00 |
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1587473ab5
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fix comparison for missing arguments when using wildcards
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2024-09-14 05:11:51 -04:00 |
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bdca275f10
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correct indexing when filling lmp_firstneigh array
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2024-09-14 02:25:03 -04:00 |
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fe8611bfc8
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sync author info with LAMMPS home page
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2024-09-13 22:55:05 -04:00 |
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92bd9fc161
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fix linking a URL and fix spelling
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2024-09-13 02:20:26 -04:00 |
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1adaab80aa
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make certain values for LAMMPS variables are initialized
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2024-09-13 00:11:13 -04:00 |
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2995cb76ae
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Merge pull request #4324 from rbberger/cmake_optional_docenv
Make CMake Doc build docenv optional
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2024-09-12 17:57:45 -04:00 |
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9339da075b
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Merge pull request #4299 from evoyiatzis/patch-3
Allow the definition of point in region plane using variables
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2024-09-12 17:52:30 -04:00 |
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18f1d32f8e
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Apply suggestions from code review
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-09-12 09:00:55 -06:00 |
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0ebd4f5ddb
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Make CMake Doc build docenv optional
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2024-09-11 21:33:07 -06:00 |
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fcbc37d5a4
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Merge pull request #4321 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2024-09-11 13:07:02 -04:00 |
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e8184e63a5
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create dummy output files to prevent test job failures
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2024-09-11 09:15:05 -04:00 |
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c3a62833c7
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update
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2024-09-11 06:54:06 -04:00 |
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9f2bc30ba6
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rename source files to be consistent with naming conventions
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2024-09-11 06:46:51 -04:00 |
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6b2a47d9c6
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fix typo
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2024-09-11 06:34:15 -04:00 |
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4b7045d9ba
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-09-11 00:31:46 -04:00 |
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16b19c71c1
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Merge pull request #4207 from stanmoore1/kk_reaxff_overflow
Fix integer overflow for large QEq systems with KOKKOS package
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2024-09-11 00:31:01 -04:00 |
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0f4aedaf39
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Merge pull request #4318 from weinbe2/bugfix/reaxff-bond-int-overflow
Fixes to ReaxFF/Kokkos integer overflow issues for bond tables + cleanup of unused compute
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2024-09-11 00:30:25 -04:00 |
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3308915a7b
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-09-11 00:11:43 -04:00 |
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fde43d5079
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Merge pull request #4143 from hagertnl/hagerty_issue4140_kokkos_collective
Implement kspace_modify collective yes in KOKKOS package
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2024-09-11 00:07:10 -04:00 |
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b74ef238c9
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Merge branch 'develop' into collected-small-fixes
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2024-09-10 23:32:37 -04:00 |
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4a11b96635
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update with upstream
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2024-09-10 23:31:37 -04:00 |
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94e3351e4f
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Merge pull request #4308 from lammps/quick-regression
Add a quick and full regression test as GitHub Actions
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2024-09-10 23:28:49 -04:00 |
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12abaf83cc
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Changes from @sjplimp
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2024-09-10 16:25:06 -06:00 |
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b39386afe5
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count all the runs with error and failed num checks as failed
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2024-09-10 17:00:57 -05:00 |
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cbbea47718
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fix the incorrect keys
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2024-09-10 16:22:35 -05:00 |
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8e2dacd0e3
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put some cosmetic stuffs
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2024-09-10 15:51:04 -05:00 |
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847ce1e363
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enable generating new reference log files if desirable
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2024-09-10 15:39:52 -05:00 |
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8e99835100
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Merge pull request #4319 from ndtrung81/gpu_max_num_blocks
Enable large numbers of atoms per proc with the GPU package
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2024-09-10 12:35:22 -04:00 |
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b16bb27184
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revert to using the max number of blocks on device for each pass, as the number of blocks (32767 or 65535) already saturates the number of SMs anyway
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2024-09-10 09:47:07 -05:00 |
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