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c2579391c0
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silence compiler warnings
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2021-04-22 00:10:29 -04:00 |
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e7cb20efeb
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replace non-ASCII character in docs
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2021-04-21 23:55:40 -04:00 |
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3aec5c6484
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tweak docs for logmesg() overload
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2021-04-21 23:50:13 -04:00 |
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d2cdb318ab
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apply new logmesg() overload to a bunch of cases.
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2021-04-21 23:38:45 -04:00 |
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0cf1252f1f
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add overload to utils::logmesg() that handles format strings and variable arguments
this reduces utils::logmesg(lmp,fmt::format(...)) to utils::logmesg(lmp,...)
while still allowing just a single string argument.
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2021-04-21 22:52:32 -04:00 |
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4127faacec
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substitute unicode general punctuation left/right single/double quotes
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2021-04-21 22:02:18 -04:00 |
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a1e07d3f75
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fix memory leak in fix atom/swap
reported on MatSci forum:
https://matsci.org/t/question-to-fix-atom-swap-function/36135
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2021-04-21 22:01:33 -04:00 |
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96baae29d0
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fix bug flagged by compiler warning
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2021-04-21 22:01:07 -04:00 |
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b4efeb977d
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update and sort lists of packages for different presets and categories
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2021-04-21 22:00:06 -04:00 |
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6ceeee24e2
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Merge branch 'master' into collected-small-changes
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2021-04-21 21:59:58 -04:00 |
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7e2d40c5fa
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Merge pull request #2642 from rbberger/balance_tests
MPI balancing testing
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2021-04-21 16:00:01 -04:00 |
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e1d75d7e53
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Merge pull request #2715 from lammps/kk_bugfix
Fix compile error in Kokkos package
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2021-04-21 15:32:45 -04:00 |
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1c80c9455b
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whitespace fixes
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2021-04-21 14:58:57 -04:00 |
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a64a7d5096
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Merge pull request #2714 from julient31/STT2
Improvement of the SPIN package by removing a limitation
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2021-04-21 14:55:17 -04:00 |
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6cad2ba829
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reverting changes in fix precession/spin
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2021-04-21 10:55:43 -06:00 |
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1656661fc2
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Disable rcb_min_size test
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2021-04-21 11:17:32 -04:00 |
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f270b600f7
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Fix compile error in kokkos_type
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2021-04-21 08:17:17 -06:00 |
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b1dd616a2f
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correcting a small typo in the checks, and adding a note in the
documentation of fix precession/spin about the error if a (0,0,0) vector
is given as an input.
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2021-04-21 07:43:00 -06:00 |
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0e38bfb58b
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adding "division by zero" checks in fix precession/spin
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2021-04-21 07:25:12 -06:00 |
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2e01bb8f62
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Merge pull request #2713 from rbberger/collected_small_changes
Collected small changes
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2021-04-20 20:40:49 -04:00 |
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f1945522c4
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Merge pull request #2711 from wmbrownIntel/tersoff-gpu-multitype-fix
Fixes issues from Feb 2021 GPU package: update for tersoff styles using multiple types and lj/charmm/coul/charmm
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2021-04-20 19:38:03 -04:00 |
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ce09f728dd
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Merge pull request #2712 from ssande7/chunk_atom_bound_upper
[BUGFIX] compute chunk/atom bound xxx upper
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2021-04-20 16:01:41 -04:00 |
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7696d0f84c
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Add ENVIRONMENT to RunLammps test
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2021-04-20 15:40:59 -04:00 |
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a4e2255c87
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Avoid memory leak in case of errors/exceptions in add_fix
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2021-04-20 14:31:11 -04:00 |
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fcf17a709e
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Don't store group if initial assignment failed
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2021-04-20 14:24:07 -04:00 |
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aba4dfc42e
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Avoid leaking memory in error cases
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2021-04-20 14:06:53 -04:00 |
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8826e962de
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Add info message when death test is skipped
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2021-04-20 14:06:08 -04:00 |
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33556e3745
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Remove unused defines
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2021-04-20 11:44:39 -04:00 |
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58549fa10d
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Merge branch 'clean-master2' of github.com:julient31/lammps into STT2
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2021-04-19 17:32:16 -06:00 |
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a64378ba5b
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cleaning-up fix nve/spin and precession/spin
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2021-04-19 17:29:47 -06:00 |
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10ea64fb0c
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Improving the doc for the STT term
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2021-04-19 17:25:14 -06:00 |
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f2096ded96
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- improved design of test_problem
- cleaned up langevin/spin
- started doc for stt and hexaniso
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2021-04-19 17:09:53 -06:00 |
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a6efdf9b9f
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Clean up molecule files creation
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2021-04-19 15:14:01 -04:00 |
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bc4b4147ef
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Avoid filename collisions with AtomStyles test
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2021-04-19 14:57:41 -04:00 |
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c46f1b5241
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modify tests for hybrid pair styles to include some pair_coeff none settings
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2021-04-19 08:51:53 -04:00 |
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d60a247138
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fix typo
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2021-04-19 08:44:46 -04:00 |
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1ad45d65d6
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document limitation of not using GPU pair styles as the same style multiple times with hybrid
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2021-04-19 08:09:02 -04:00 |
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5409a2a807
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rearrange for better readability
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2021-04-19 07:55:10 -04:00 |
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48e9f451f4
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disallow using the same GPU pair style multiple times as hybrid sub-style
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2021-04-19 01:23:54 -04:00 |
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f3eb577b3b
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update hybrid tests, enable test for hybrid with CPU neigh list and no multiples of the same style
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2021-04-19 01:14:25 -04:00 |
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9469cba081
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enable GPU unit test for pair style lj/charmm/coul/charmm
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2021-04-19 00:34:22 -04:00 |
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101deae472
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Removed error thrown when bound xxx upper is used
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2021-04-19 10:19:44 +10:00 |
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bb7931c989
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Fixing bugs in slow (non-shared memory) variant of lj/charmm/coul/charmm/gpu
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2021-04-18 09:35:54 -07:00 |
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f1680b0fdd
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enable unit test runs on the GPU for tersoff and tersoff/zbl
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2021-04-18 20:43:48 -04:00 |
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8d10f35acb
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display more info about the GPU package setting in the CMake config summary
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2021-04-18 20:43:03 -04:00 |
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3d5897c926
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Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.
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2021-04-18 01:40:33 -07:00 |
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025489ec2c
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Merge remote-tracking branch 'origin/master' into collected_small_changes
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2021-04-17 11:05:23 -04:00 |
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e5877d8aa9
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More explicit code in simple case
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2021-04-17 11:04:38 -04:00 |
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288c0a8023
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Merge pull request #2693 from julient31/spin-kokkos
Adding a spin/kokkos atom style
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2021-04-16 18:27:47 -04:00 |
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e906fae88c
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whitespace fixes
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2021-04-16 17:10:07 -04:00 |
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