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4cf8045f81
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add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
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2023-11-23 12:37:49 -05:00 |
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9c19495392
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detect newer OpenMP standard versions
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2023-11-23 00:37:26 -05:00 |
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742a772767
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report Kokkos library version and OpenMP standard version
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2023-11-23 00:24:34 -05:00 |
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33dcfb5390
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Merge pull request #3978 from akohlmey/next_patch_release
Update version strings for 21 Nov 2023 feature release
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2023-11-21 15:51:35 -05:00 |
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92c5150034
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Merge pull request #3979 from akohlmey/intel-fmtlib-workarounds
Workaround for bug in C++17 support in Intel Classic compilers with fmtlib
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2023-11-21 09:35:34 -05:00 |
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ac90a4ac9c
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reorder for cleaner dependency handling
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2023-11-19 09:19:03 -05:00 |
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6cd2055084
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delete obsolete dependencies
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2023-11-19 09:18:40 -05:00 |
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bc692dce79
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add missing entries
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2023-11-19 09:18:17 -05:00 |
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3c73882a68
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update Purge.list and avoid redundant checks
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2023-11-19 08:59:27 -05:00 |
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de7f87621a
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Merge pull request #3974 from stanmoore1/skip_trim
Add trim option to skip neighbor list build styles
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2023-11-19 07:02:40 -05:00 |
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11305107d9
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update release date to 21 November 2023
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2023-11-19 05:40:05 -05:00 |
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d60fb7067a
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Merge branch 'develop' into next_patch_release
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2023-11-19 05:31:41 -05:00 |
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0487dc5331
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copy intel C++17 compiler hack to Kokkos makefiles
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2023-11-18 11:15:53 -05:00 |
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2d4527d59a
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tweak intel compiler makefile for traditional build
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2023-11-18 07:14:38 -05:00 |
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baa00d22e9
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simplify
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2023-11-18 06:22:25 -05:00 |
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c66710934d
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reduce warnings when compiling with intel classic compilers
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2023-11-18 06:22:16 -05:00 |
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d1f3411db9
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Merge branch 'develop' of github.com:lammps/lammps into skip_trim
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2023-11-17 17:49:27 -07:00 |
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be19b5c210
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Make naming consistent
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2023-11-17 12:46:45 -07:00 |
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6fc7f5689b
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Port changes to OPENMP package
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2023-11-17 10:04:11 -07:00 |
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06b962fc33
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Bugfix: port missed changes from #3846
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2023-11-17 09:50:03 -07:00 |
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0083cc9e26
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Port changes to OPENMP and INTEL packages
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2023-11-17 09:12:43 -07:00 |
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2c670e8d44
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update version strings to 17 Nov 2023
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2023-11-17 08:25:44 -05:00 |
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5223f2dfb4
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Merge remote-tracking branch 'akohlmey/numerial_propagation' into collected-small-fixes
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2023-11-17 08:10:13 -05:00 |
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ab183eb6e6
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2023-11-17 08:09:58 -05:00 |
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9a432341f9
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Merge pull request #3970 from Yi-FanLi/numerial_propagation
fix pimd/langevin: add support for plain integrators without normal mode transformation
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2023-11-17 08:08:33 -05:00 |
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a4da55942a
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check if creating unix domain socket failed
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2023-11-17 03:16:27 -05:00 |
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ea8234a875
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treat immediate variables like equal style also for evaluating references to computes and fixes
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2023-11-16 22:08:00 -05:00 |
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d739faf971
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disable if constexpr for all Intel compilers
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2023-11-16 21:14:55 -05:00 |
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98ba8706a5
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Merge branch 'develop' of github.com:lammps/lammps into skip_trim
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2023-11-16 16:28:47 -07:00 |
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4608444ada
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Add trim option to skip neighbor list build styles
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2023-11-16 16:23:09 -07:00 |
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6f366b8c74
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Fix issues with sorting neigh list by cutoff distance
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2023-11-16 16:21:59 -07:00 |
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718cfc4562
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Fix indexing bug
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2023-11-16 16:19:44 -07:00 |
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ac5f28719b
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explicitly include if constexpr only when C++17 or later is selected
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2023-11-16 17:52:58 -05:00 |
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ba1c848f43
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Merge branch 'develop' into numerial_propagation
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2023-11-16 12:01:11 -05:00 |
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1f509d900e
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make output more consistent with other LAMMPS code
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2023-11-16 11:57:33 -05:00 |
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3664eaf12f
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Merge pull request #3973 from stanmoore1/kk_min
Bugfixes for Kokkos minimize
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2023-11-16 08:46:22 -05:00 |
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b326572916
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flag input errors
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2023-11-15 09:49:58 -05:00 |
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aec2266064
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fix typo
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2023-11-15 09:43:02 -05:00 |
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aa8f9e956f
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Merge branch 'develop' into collected-small-fixes
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2023-11-15 08:32:06 -05:00 |
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bcfbea9903
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throw error for illegal replication values
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2023-11-15 08:03:15 -05:00 |
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e6485002ad
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Avoid integer division
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2023-11-13 15:08:49 -07:00 |
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d88ffeea3f
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Need force_clear for atom_vec_spin_kokkos
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2023-11-13 14:58:48 -07:00 |
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bc6031cd24
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Fix bug in Kokkos minimize + fix deform
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2023-11-13 14:53:45 -07:00 |
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443f0666b7
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refactor some more temperature/pressure/pe compute lookups
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2023-11-12 16:12:16 -05:00 |
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3390a11312
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improve error detection and messages
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2023-11-12 10:04:04 -05:00 |
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be6fcaa77f
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modernize
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2023-11-12 04:58:24 -05:00 |
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e6524b59fa
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only check significant chunk of the words
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2023-11-12 04:43:17 -05:00 |
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0f375715db
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modernize
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2023-11-11 13:27:44 -05:00 |
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649aad3877
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modernize
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2023-11-11 11:28:40 -05:00 |
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7a425475e0
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get rid of redundant class members
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2023-11-11 10:27:28 -05:00 |
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