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bc4d664f2b
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Fully integrate cross-compiling Plumed2 lib into CMake build system
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2023-04-10 07:23:46 -04:00 |
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f84a31dfdf
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change folder for patches, so we can set PLUMED_ROOT accordigly
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2023-04-09 01:46:58 -04:00 |
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71700b8765
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use explicit target to update/copy precompiled plumed files
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2023-04-08 18:07:03 -04:00 |
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891c284754
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avoid static code analysis warnings
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2023-04-08 16:38:39 -04:00 |
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d71de7cc38
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handle exceptions in destructors
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2023-04-08 16:36:52 -04:00 |
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d5680f0c6d
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fix typo
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2023-04-08 15:44:56 -04:00 |
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a6a8f2c451
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more tweaks for cross-compiling plumed for windows
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2023-04-08 15:28:18 -04:00 |
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a98a77041e
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add option to include PLUMED into cross-compiled Windows binaries
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2023-04-08 15:05:46 -04:00 |
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4c403e5b71
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close and finalize LAMMPS instance in MLIAP example python scripts
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2023-04-06 12:58:30 -04:00 |
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ebcb443237
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correct link
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2023-04-06 11:42:19 -04:00 |
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e44aa77403
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fix copy-n-paste error
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2023-04-06 07:23:49 -04:00 |
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4e48ddb975
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No need to use nvcc_wrapper globally when configuring with CMake
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2023-04-06 07:21:37 -04:00 |
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e670a94b8a
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cosmetic
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2023-04-04 08:09:47 -04:00 |
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c9605e1cba
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update custom linker support also for "mold" (even faster than lld)
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2023-04-04 06:06:26 -04:00 |
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106f029941
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improve Linux distribution detection for recent Fedora versions
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2023-04-04 06:05:03 -04:00 |
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e59c9d0f67
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silence compiler warning
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2023-04-03 21:49:53 -04:00 |
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dfed9bf854
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improve error messages
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2023-04-03 21:49:43 -04:00 |
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27127a46cc
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enable and apply clang-format
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2023-04-03 21:41:09 -04:00 |
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b53a47b192
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Merge branch 'develop' into collected-small-changes
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2023-04-03 21:32:32 -04:00 |
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cbf7f66a6f
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Merge pull request #3717 from evoyiatzis/master
Block regions with bounds defined by equal-style variables
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2023-04-03 21:31:17 -04:00 |
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c9b6fad6a0
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Merge pull request #3723 from stanmoore1/kk_shake_issue
Fix issue with Kokkos fix shake on GPUs from #3719
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2023-04-03 17:45:32 -04:00 |
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8e4e0e3749
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whitespace
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2023-04-03 10:23:15 -06:00 |
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0bac0b4e0f
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Fix issue with Kokkos fix shake on GPUs from #3719
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2023-04-03 10:11:04 -06:00 |
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4e6dffc7cd
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silence compiler warning, reformat beginning of file.
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2023-04-03 11:45:40 -04:00 |
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d5418bd463
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Merge pull request #3720 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-04-03 11:13:22 -04:00 |
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15fb6965c1
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protect more loops for fixes and computes from segfaults
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2023-04-02 22:15:08 -04:00 |
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19683ade92
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avoid segfault when returning list of fixes by style
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2023-04-02 20:09:25 -04:00 |
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09deafd6d4
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modernize lookup of fixes
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2023-04-02 17:46:42 -04:00 |
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eb13217498
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Merge branch 'patch-4' of github.com:evoyiatzis/lammps into collected-small-changes
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2023-04-02 08:51:37 -04:00 |
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5a2160c96e
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Update fix_indent.rst
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2023-04-02 12:55:11 +03:00 |
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590de515e3
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Merge branch 'develop' into collected-small-changes
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2023-04-01 18:18:56 -04:00 |
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2056ef4aed
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Merge pull request #3718 from lammps/fix-gcmc-cleanup-group
Cleanup internally created group in fix gcmc
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2023-04-01 18:11:41 -04:00 |
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03d6d54435
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remove obsoleted Domain::minimum_image_once()
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2023-03-31 17:53:56 -04:00 |
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81150b7392
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Merge branch 'develop' into collected-small-changes
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2023-03-31 17:50:07 -04:00 |
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02babb16cd
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Merge pull request #3719 from stanmoore1/shake_closest
Refactor fix shake to use `closest_image` instead of `minimum_image_once`
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2023-03-31 17:46:17 -04:00 |
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c36ae07bd1
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Temp solution for Kokkos min_post_force
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2023-03-31 14:25:30 -06:00 |
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06d67756d4
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Fix issue with shake stats on GPU
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2023-03-31 14:15:20 -06:00 |
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909b20c00a
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Fix GPU issues
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2023-03-31 13:01:25 -06:00 |
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d9fcc4b968
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Port Steve's changes to Kokkos
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2023-03-31 11:45:33 -06:00 |
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60b83a5732
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use Domain::minimum_image() instead of Domain::minimum_image_once()
This way the latter function can be removed once the
fix shake/rattle refactor is complete
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2023-03-31 13:43:16 -04:00 |
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4aacbfb24f
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refactor to silence compiler warnings
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2023-03-31 13:26:04 -04:00 |
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5dd7ad4759
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Merge branch 'shake_closest' of github.com:stanmoore1/lammps into shake_closest
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2023-03-31 11:13:10 -06:00 |
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ad9db3a127
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code cleanup
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2023-03-31 11:13:03 -06:00 |
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d03fc75329
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Fix issues in new Kokkos code
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2023-03-31 11:02:11 -06:00 |
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e5a82bc461
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Merge pull request #3716 from lammps/remove-fix-latte
Remove fix latte and LATTE package and examples and lib
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2023-03-31 12:52:47 -04:00 |
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51beb97dd0
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Fix compile error with BIGBIG
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2023-03-31 10:23:30 -06:00 |
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a6576046e0
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Missed change
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2023-03-31 10:18:24 -06:00 |
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31bd8ce0c8
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Port changes to Kokkos
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2023-03-31 09:55:17 -06:00 |
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b6ff9f0607
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Remove other instances of minimum_image
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2023-03-31 09:54:09 -06:00 |
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11dbfab4cc
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Need xshake values on ghosts, even for 1 proc
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2023-03-31 08:39:51 -06:00 |
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