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1cc83bb1ac
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Pass beta_np instead of beta to the bosonic code
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2024-03-11 14:26:17 +02:00 |
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d9ed0c2288
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Added kinetic energy estimators.
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2023-12-15 12:21:28 +02:00 |
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d56868c675
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Remove redundant broadcasting in evaluate_cycle_energies.
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2023-12-01 16:52:56 +02:00 |
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1fe2891e74
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Correct indices for temp_nbosons_array.
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2023-12-01 16:46:43 +02:00 |
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84b1ecff6f
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change sign of forces (difference in spring constant's sign_, remove separate virial calculation
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2023-11-21 16:40:04 +02:00 |
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a80406347c
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pimdb works only in method pimd
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2023-11-20 17:39:38 +02:00 |
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f4a133c47a
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translate between orders from bosonic exchange force to atom force
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2023-11-20 17:36:30 +02:00 |
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148c23e24d
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fix fix
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2023-11-20 17:13:28 +02:00 |
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12ef219da6
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pass correct positions to exchange
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2023-11-20 17:11:25 +02:00 |
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4907a530c2
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fix beta passing to bosonic exchange, mic optional
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2023-11-20 14:27:52 +02:00 |
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eb8070b7c3
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start work on integrating bosonic exchange to fix_pimd/langevin
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2023-11-19 23:47:30 +02:00 |
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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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6ae0715650
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Merge pull request #3976 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-11-18 00:03:37 -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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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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e59a665943
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add tests for immediate variables
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2023-11-17 03:00:16 -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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752088c410
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Merge pull request #3975 from jibril-b-coulibaly/small_changes
correct typo and link in body particles doc
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2023-11-16 21:16:22 -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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ddd5cc1a73
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avoid segfault on command errors in force style unit tests and print error mesage instead
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2023-11-16 17:53:12 -05:00 |
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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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44b126a87d
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correct typo and link in body particles doc
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2023-11-16 10:35:02 -07:00 |
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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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7f2a6b1a85
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update h2 fix pimd/langevin example
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2023-11-16 12:00:29 -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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d31c3abbd4
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Merge pull request #3971 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-11-15 17:08:30 -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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5e4761d631
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Merge pull request #3724 from lammps/fix-rigid-enforce2d
Enable fix rigid to support 2d enforcement internally
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2023-11-15 07:08:38 -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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