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37377 Commits

Author SHA1 Message Date
Richard Berger afd0107f01 Add new files to makefile build system 2023-11-20 11:14:05 -07:00
Richard Berger 9bffeb9512 Next iteration 2023-11-20 11:14:05 -07:00
Richard Berger 717e7b0649 Address comments 2023-11-20 11:14:05 -07:00
Richard Berger ca143e6ba8 undo minor change 2023-11-20 11:14:05 -07:00
Richard Berger a72a3ed50d Kokkos version of compute reaxff/bonds 2023-11-20 11:14:05 -07:00
Richard Berger fea5f5a243 First serial version of Steve's suggestion 2023-11-20 11:14:05 -07:00
Richard Berger bbc2794df2 add reaxff/bonds/local/kk 2023-11-20 11:14:05 -07:00
Richard Berger 5830dec742 new compute: reaxff/bonds/local 2023-11-20 11:14:05 -07:00
Axel Kohlmeyer de7f87621a
Merge pull request #3974 from stanmoore1/skip_trim 
Add trim option to skip neighbor list build styles
 2023-11-19 07:02:40 -05:00
Axel Kohlmeyer 6ae0715650
Merge pull request #3976 from akohlmey/collected-small-fixes 
Collected small fixes and updates
 2023-11-18 00:03:37 -05:00
Stan Gerald Moore d1f3411db9 Merge branch 'develop' of github.com:lammps/lammps into skip_trim 2023-11-17 17:49:27 -07:00
Stan Gerald Moore be19b5c210 Make naming consistent 2023-11-17 12:46:45 -07:00
Stan Gerald Moore 6fc7f5689b Port changes to OPENMP package 2023-11-17 10:04:11 -07:00
Stan Gerald Moore 06b962fc33 Bugfix: port missed changes from #3846 2023-11-17 09:50:03 -07:00
Stan Gerald Moore 0083cc9e26 Port changes to OPENMP and INTEL packages 2023-11-17 09:12:43 -07:00
Axel Kohlmeyer 5223f2dfb4
Merge remote-tracking branch 'akohlmey/numerial_propagation' into collected-small-fixes 2023-11-17 08:10:13 -05:00
Axel Kohlmeyer ab183eb6e6
Merge remote-tracking branch 'github/develop' into collected-small-fixes 2023-11-17 08:09:58 -05:00
Axel Kohlmeyer 9a432341f9
Merge pull request #3970 from Yi-FanLi/numerial_propagation 
fix pimd/langevin: add support for plain integrators without normal mode transformation
 2023-11-17 08:08:33 -05:00
Axel Kohlmeyer a4da55942a
check if creating unix domain socket failed 2023-11-17 03:16:27 -05:00
Axel Kohlmeyer e59a665943
add tests for immediate variables 2023-11-17 03:00:16 -05:00
Axel Kohlmeyer ea8234a875
treat immediate variables like equal style also for evaluating references to computes and fixes 2023-11-16 22:08:00 -05:00
Axel Kohlmeyer 752088c410
Merge pull request #3975 from jibril-b-coulibaly/small_changes 
correct typo and link in body particles doc
 2023-11-16 21:16:22 -05:00
Axel Kohlmeyer d739faf971
disable `if constexpr` for all Intel compilers 2023-11-16 21:14:55 -05:00
Stan Gerald Moore 98ba8706a5 Merge branch 'develop' of github.com:lammps/lammps into skip_trim 2023-11-16 16:28:47 -07:00
Stan Gerald Moore 4608444ada Add trim option to skip neighbor list build styles 2023-11-16 16:23:09 -07:00
Stan Gerald Moore 6f366b8c74 Fix issues with sorting neigh list by cutoff distance 2023-11-16 16:21:59 -07:00
Stan Moore 718cfc4562 Fix indexing bug 2023-11-16 16:19:44 -07:00
Axel Kohlmeyer ddd5cc1a73
avoid segfault on command errors in force style unit tests and print error mesage instead 2023-11-16 17:53:12 -05:00
Axel Kohlmeyer ac5f28719b
explicitly include `if constexpr` only when C++17 or later is selected 2023-11-16 17:52:58 -05:00
jbcouli 44b126a87d correct typo and link in body particles doc 2023-11-16 10:35:02 -07:00
Axel Kohlmeyer ba1c848f43
Merge branch 'develop' into numerial_propagation 2023-11-16 12:01:11 -05:00
Axel Kohlmeyer 7f2a6b1a85
update h2 fix pimd/langevin example 2023-11-16 12:00:29 -05:00
Axel Kohlmeyer 1f509d900e
make output more consistent with other LAMMPS code 2023-11-16 11:57:33 -05:00
Axel Kohlmeyer 3664eaf12f
Merge pull request #3973 from stanmoore1/kk_min 
Bugfixes for Kokkos minimize
 2023-11-16 08:46:22 -05:00
Axel Kohlmeyer d31c3abbd4
Merge pull request #3971 from akohlmey/collected-small-fixes 
Collected small fixes and updates
 2023-11-15 17:08:30 -05:00
Axel Kohlmeyer b326572916
flag input errors 2023-11-15 09:49:58 -05:00
Axel Kohlmeyer aec2266064
fix typo 2023-11-15 09:43:02 -05:00
Axel Kohlmeyer aa8f9e956f
Merge branch 'develop' into collected-small-fixes 2023-11-15 08:32:06 -05:00
Axel Kohlmeyer bcfbea9903
throw error for illegal replication values 2023-11-15 08:03:15 -05:00
Axel Kohlmeyer 5e4761d631
Merge pull request #3724 from lammps/fix-rigid-enforce2d 
Enable fix rigid to support 2d enforcement internally
 2023-11-15 07:08:38 -05:00
Stan Gerald Moore e6485002ad Avoid integer division 2023-11-13 15:08:49 -07:00
Stan Gerald Moore d88ffeea3f Need force_clear for atom_vec_spin_kokkos 2023-11-13 14:58:48 -07:00
Stan Gerald Moore bc6031cd24 Fix bug in Kokkos minimize + fix deform 2023-11-13 14:53:45 -07:00
Axel Kohlmeyer 443f0666b7
refactor some more temperature/pressure/pe compute lookups 2023-11-12 16:12:16 -05:00
Axel Kohlmeyer 3390a11312
improve error detection and messages 2023-11-12 10:04:04 -05:00
Axel Kohlmeyer be6fcaa77f
modernize 2023-11-12 04:58:24 -05:00
Axel Kohlmeyer e6524b59fa
only check significant chunk of the words 2023-11-12 04:43:17 -05:00
Axel Kohlmeyer be02ef3a53
fix broken link 2023-11-12 04:43:17 -05:00
Axel Kohlmeyer 0f375715db
modernize 2023-11-11 13:27:44 -05:00
Axel Kohlmeyer 649aad3877
modernize 2023-11-11 11:28:40 -05:00